iterations/neb2_max1_image03_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 19:42:58
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79
19 2.79
4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.79 26 2.79
23 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.79
6 0.916 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.80
7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79
28 2.79
10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79
17 2.79
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79
27 2.79
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.79
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.79
16 0.167 0.417 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.79 20 2.79
22 2.79
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.79
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 35 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.79 3 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.77
26 2.78 16 2.79 14 2.79 12 2.79
28 0.000 0.749 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.78 9 2.79 13 2.79 11 2.79
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.79 13 2.79
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 9 2.79 4 2.79
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 22 2.78 20 2.78 44 2.78 46 2.78
58 2.79 24 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 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 2.82
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 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 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82
45 2.82
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 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.477 0.353 0.330- 69 0.98 66 1.56 67 2.21
66 0.398 0.512 0.318- 69 0.99 65 1.56 67 2.20 49 2.63
67 0.252 0.432 0.323- 70 1.01 68 1.59 66 2.20 65 2.21 51 2.71
68 0.086 0.514 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.336- 65 0.98 66 0.99
70 0.168 0.424 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.405-
72 0.286 0.594 0.429-
73 0.403 0.470 0.413-
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
11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552
length of vectors
11.086899970 11.086899968 29.052410060 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666490400 0.666639740 0.999638620
0.416566560 0.916562410 0.999633090
0.416561790 0.666642450 0.999635190
0.166525570 0.916627740 0.999563360
0.916522580 0.416574520 0.999676900
0.916465060 0.166575220 0.999576870
0.666559820 0.416571530 0.999573450
0.166506740 0.166606610 0.999671480
0.916467080 0.916727390 0.999581420
0.916481370 0.666674860 0.999660770
0.666541550 0.916621230 0.999581400
0.166520130 0.666669060 0.999649900
0.666660170 0.166554260 0.999575510
0.416603310 0.416585590 0.999652310
0.416604700 0.166556680 0.999666770
0.166527810 0.416600050 0.999632060
0.749945120 0.749767230 0.078214580
0.749959900 0.499954890 0.078199660
0.499936870 0.749867140 0.078302700
0.000250190 0.499673670 0.078460980
0.499821520 0.999876090 0.078208020
0.249662760 0.250179300 0.078428900
0.249994450 0.999933700 0.078179920
0.000227350 0.250173980 0.078345790
0.499902020 0.499988150 0.078164550
0.249964480 0.749919450 0.078178320
0.249731280 0.499740450 0.078351630
0.000095450 0.749494840 0.078241600
0.750090830 0.249776600 0.078193720
0.749930740 0.999988650 0.078189620
0.499509490 0.250043440 0.078239040
0.999861960 0.000026350 0.078156890
0.332447100 0.333016420 0.156216470
0.084035270 0.582046570 0.156417010
0.084338150 0.333439960 0.156778300
0.833483000 0.582821990 0.155835840
0.583932890 0.082914340 0.155594590
0.583893190 0.832761360 0.155726180
0.333793380 0.082344390 0.155758790
0.833892720 0.832868570 0.155549470
0.583795890 0.582413790 0.155831570
0.584389090 0.332084190 0.155363030
0.333666680 0.583195320 0.155582250
0.834056760 0.332488620 0.155598800
0.333494120 0.832752880 0.155764610
0.083349300 0.083008960 0.155570460
0.083116150 0.833175930 0.155457580
0.833733530 0.082723190 0.155930590
0.419750940 0.415127980 0.233349500
0.419410270 0.163092670 0.234580000
0.167629940 0.414664950 0.236889930
0.667980670 0.165067900 0.235249150
0.167531360 0.667371850 0.234467690
0.917386470 0.915615120 0.234985820
0.915665130 0.667020730 0.234765880
0.667739790 0.915222930 0.234900400
0.167772800 0.163187720 0.234697160
0.915443140 0.415592370 0.234808190
0.917368880 0.165274880 0.234999670
0.667772320 0.415332560 0.235071240
0.417856460 0.914665560 0.234944030
0.417768140 0.665519710 0.235387600
0.167542740 0.915254160 0.234863640
0.667041130 0.665563790 0.235028070
0.477237630 0.352984760 0.329938310
0.397645590 0.511567340 0.317633110
0.251539350 0.432220810 0.322927510
0.085979600 0.513505680 0.320801900
0.390400400 0.440196260 0.335823230
0.167902710 0.423525600 0.313984060
0.532015060 0.466272100 0.404520050
0.285958070 0.593894300 0.428844130
0.402919300 0.470327900 0.413320540
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
11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552
length of vectors
11.086899970 11.086899968 29.052410060 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)
0.66649040 0.66663974 0.99963862
0.41656656 0.91656241 0.99963309
0.41656179 0.66664245 0.99963519
0.16652557 0.91662774 0.99956336
0.91652258 0.41657452 0.99967690
0.91646506 0.16657522 0.99957687
0.66655982 0.41657153 0.99957345
0.16650674 0.16660661 0.99967148
0.91646708 0.91672739 0.99958142
0.91648137 0.66667486 0.99966077
0.66654155 0.91662123 0.99958140
0.16652013 0.66666906 0.99964990
0.66666017 0.16655426 0.99957551
0.41660331 0.41658559 0.99965231
0.41660470 0.16655668 0.99966677
0.16652781 0.41660005 0.99963206
0.74994512 0.74976723 0.07821458
0.74995990 0.49995489 0.07819966
0.49993687 0.74986714 0.07830270
0.00025019 0.49967367 0.07846098
0.49982152 0.99987609 0.07820802
0.24966276 0.25017930 0.07842890
0.24999445 0.99993370 0.07817992
0.00022735 0.25017398 0.07834579
0.49990202 0.49998815 0.07816455
0.24996448 0.74991945 0.07817832
0.24973128 0.49974045 0.07835163
0.00009545 0.74949484 0.07824160
0.75009083 0.24977660 0.07819372
0.74993074 0.99998865 0.07818962
0.49950949 0.25004344 0.07823904
0.99986196 0.00002635 0.07815689
0.33244710 0.33301642 0.15621647
0.08403527 0.58204657 0.15641701
0.08433815 0.33343996 0.15677830
0.83348300 0.58282199 0.15583584
0.58393289 0.08291434 0.15559459
0.58389319 0.83276136 0.15572618
0.33379338 0.08234439 0.15575879
0.83389272 0.83286857 0.15554947
0.58379589 0.58241379 0.15583157
0.58438909 0.33208419 0.15536303
0.33366668 0.58319532 0.15558225
0.83405676 0.33248862 0.15559880
0.33349412 0.83275288 0.15576461
0.08334930 0.08300896 0.15557046
0.08311615 0.83317593 0.15545758
0.83373353 0.08272319 0.15593059
0.41975094 0.41512798 0.23334950
0.41941027 0.16309267 0.23458000
0.16762994 0.41466495 0.23688993
0.66798067 0.16506790 0.23524915
0.16753136 0.66737185 0.23446769
0.91738647 0.91561512 0.23498582
0.91566513 0.66702073 0.23476588
0.66773979 0.91522293 0.23490040
0.16777280 0.16318772 0.23469716
0.91544314 0.41559237 0.23480819
0.91736888 0.16527488 0.23499967
0.66777232 0.41533256 0.23507124
0.41785646 0.91466556 0.23494403
0.41776814 0.66551971 0.23538760
0.16754274 0.91525416 0.23486364
0.66704113 0.66556379 0.23502807
0.47723763 0.35298476 0.32993831
0.39764559 0.51156734 0.31763311
0.25153935 0.43222081 0.32292751
0.08597960 0.51350568 0.32080190
0.39040040 0.44019626 0.33582323
0.16790271 0.42352560 0.31398406
0.53201506 0.46627210 0.40452005
0.28595807 0.59389430 0.42884413
0.40291930 0.47032790 0.41332054
position of ions in cartesian coordinates (Angst):
11.08479644 6.40076615 29.04191110
9.69934965 8.80040792 29.04175044
8.31387797 6.40079217 29.04181145
6.92753235 8.80103519 29.03972462
12.47065418 3.99975568 29.04302323
11.08415784 1.59937814 29.04011711
9.69932548 3.99972697 29.04001775
2.76961898 1.59967954 29.04286576
15.24261126 8.80199198 29.04024930
13.85661601 6.40110336 29.04255461
12.47112342 8.80097268 29.04024872
5.54183860 6.40104767 29.04223881
8.31447983 1.59917689 29.04007760
6.92816060 3.99986197 29.04230883
5.54215326 1.59920013 29.04272893
4.15567871 4.00000081 29.04172052
12.47086366 7.19891782 2.27232205
11.08620531 4.80033539 2.27188859
9.69960104 7.19987711 2.27488215
2.77268982 4.79763525 2.27948056
11.08423428 9.60034730 2.27213147
4.15484248 2.40210581 2.27854856
8.31474590 9.60090045 2.27131509
1.38934755 2.40205473 2.27613402
8.31402299 4.80065474 2.27086856
6.92847214 7.20037937 2.27126861
5.53903190 4.79827644 2.27630368
4.15584539 7.19630246 2.27310705
9.70080609 2.39823927 2.27171602
13.85779415 9.60142805 2.27159690
6.92411505 2.40080135 2.27303267
11.08551560 0.00025300 2.27064602
5.53186761 3.19746949 4.53846494
4.15823667 5.58854170 4.54429111
2.78345637 3.20153612 4.55478746
12.47158719 5.59598692 4.52740673
6.93363704 0.79610511 4.52039783
11.08993633 7.99578904 4.52422084
4.15720582 0.79063271 4.52516824
13.86225042 7.99681842 4.51908699
9.70106834 5.59206757 4.52728267
8.31995548 3.18851865 4.51367046
6.93224318 5.59957146 4.52003933
11.09023790 3.19240180 4.52052014
8.31373988 7.99570761 4.52533732
1.38424137 0.79701360 4.51969680
5.54016953 7.99976954 4.51641736
9.70209211 0.79426977 4.53015944
6.95497787 3.98586667 6.77936536
5.55405577 1.56594031 6.81511435
4.15717078 3.98142087 6.88222339
8.32088052 1.58490555 6.83455477
5.55694589 6.40779553 6.81185148
15.24663864 8.79131248 6.82690440
13.84948375 6.40442424 6.82051461
12.47665678 8.78754685 6.82442274
2.76470321 1.56685294 6.81851813
12.45324203 3.99032553 6.82174382
11.08697004 1.58689288 6.82730678
9.70590018 3.98783095 6.82938606
9.70313554 8.78219524 6.82569030
8.32102880 6.39001214 6.83857708
6.93119524 8.78784671 6.82335478
11.08493786 6.39043538 6.82813187
7.24783922 3.38919624 9.58550308
7.24450484 4.91183276 9.22800736
5.18478605 4.14998411 9.38182244
3.79984027 4.93044380 9.32006835
6.76853613 4.22656069 9.75647419
4.20931353 4.06649673 9.12199366
8.48315381 4.47692883 11.75228237
6.46261186 5.70229811 12.45895552
7.07436516 4.51587075 12.00795781
--------------------------------------------------------------------------------------------------------
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) : 0.4221761E+04 (-0.2538601E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14406.283712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004234 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794992
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -400180.08494225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20376881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00032387
eigenvalues EBANDS = 2456.82415200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.76091740 eV
energy without entropy = 4221.76059353 energy(sigma->0) = 4221.76080944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4326742E+04 (-0.3928081E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14406.283712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004234 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794992
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -400180.08494225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20376881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00237756
eigenvalues EBANDS = -1869.91505462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.98099065 eV
energy without entropy = -104.97861309 energy(sigma->0) = -104.98019813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3216271E+03 (-0.3011804E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14406.283712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004234 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794992
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -400180.08494225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20376881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00772872
eigenvalues EBANDS = -2191.55230899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.60813874 eV
energy without entropy = -426.61586746 energy(sigma->0) = -426.61071498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8507457E+01 (-0.8367319E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14406.283712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004234 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794992
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -400180.08494225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20376881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01623504
eigenvalues EBANDS = -2200.06827203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11559546 eV
energy without entropy = -435.13183050 energy(sigma->0) = -435.12100714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.2801444E+00 (-0.2794918E+00)
number of electron 674.0000014 magnetization 69.8831381
augmentation part 188.3762960 magnetization 53.6002792
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14406.283712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10167E+02 rms(broyden)= 0.10166E+02
rms(prec ) = 0.10240E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794992
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -400180.08494225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20376881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01624159
eigenvalues EBANDS = -2200.34842303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.39573991 eV
energy without entropy = -435.41198150 energy(sigma->0) = -435.40115378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4714399E+02 (-0.1082733E+02)
number of electron 674.0000015 magnetization 66.9839641
augmentation part 199.5061214 magnetization 50.9854422
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.834601 electrons x Angstroem
Tr[quadrupol] -14392.083787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020378 eV
added-field ion interaction 17.587395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72616E+01 rms(broyden)= 0.72611E+01
rms(prec ) = 0.77565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.21920054
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399327.31309394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.39931230
PAW double counting = 52244.50232246 -50536.66498258
entropy T*S EENTRO = 0.01742536
eigenvalues EBANDS = -2938.72967888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.25175340 eV
energy without entropy = -388.26917876 energy(sigma->0) = -388.25756185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.4150866E+03 (-0.4565382E+02)
number of electron 674.0000013 magnetization 65.3918607
augmentation part 181.7994540 magnetization 45.8550370
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.574404 electrons x Angstroem
Tr[quadrupol] -14410.797563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.264492 eV
added-field ion interaction -158.156820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14825E+02 rms(broyden)= 0.14824E+02
rms(prec ) = 0.19840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
1.0942 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.23087234
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -400220.74513013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.51806158
PAW double counting = 56414.46838354 -54741.02111038
entropy T*S EENTRO = 0.00259038
eigenvalues EBANDS = -2242.10975676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -803.33834808 eV
energy without entropy = -803.34093847 energy(sigma->0) = -803.33921154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10037
total energy-change (2. order) : 0.3032734E+03 (-0.1175181E+02)
number of electron 674.0000015 magnetization 62.6361629
augmentation part 195.8389957 magnetization 50.3778075
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.275737 electrons x Angstroem
Tr[quadrupol] -14409.867798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.151512 eV
added-field ion interaction 68.326030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92023E+01 rms(broyden)= 0.92020E+01
rms(prec ) = 0.10418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
1.4266 0.3335 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.82670221
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399941.32412156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.42913404
PAW double counting = 58467.63522848 -56819.26041354
entropy T*S EENTRO = -0.01790768
eigenvalues EBANDS = -2420.67129705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.06493376 eV
energy without entropy = -500.04702608 energy(sigma->0) = -500.05896453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.8818700E+02 (-0.6947135E+01)
number of electron 674.0000015 magnetization 60.2598457
augmentation part 200.7304257 magnetization 48.1797971
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.310493 electrons x Angstroem
Tr[quadrupol] -14388.915674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002820 eV
added-field ion interaction -6.542966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55365E+01 rms(broyden)= 0.55364E+01
rms(prec ) = 0.72444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
1.6995 0.6275 0.3901 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.10639797
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399316.11252285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11028900
PAW double counting = 61198.40142916 -59578.93385392
entropy T*S EENTRO = -0.00049674
eigenvalues EBANDS = -2858.76692081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87793684 eV
energy without entropy = -411.87744010 energy(sigma->0) = -411.87777126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.1486161E+02 (-0.4393469E+01)
number of electron 674.0000015 magnetization 58.5737920
augmentation part 199.9203267 magnetization 43.8126134
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.443632 electrons x Angstroem
Tr[quadrupol] -14413.618329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174693 eV
added-field ion interaction -66.075982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45470E+01 rms(broyden)= 0.45464E+01
rms(prec ) = 0.64596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
1.8571 0.6434 0.4341 0.3845 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.40150888
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399924.24573118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08764265
PAW double counting = 61633.29796698 -60006.36260792
entropy T*S EENTRO = -0.02443813
eigenvalues EBANDS = -2183.48840505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.01632242 eV
energy without entropy = -396.99188429 energy(sigma->0) = -397.00817638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.9139619E+01 (-0.2407078E+01)
number of electron 674.0000015 magnetization 56.8750202
augmentation part 199.4479761 magnetization 41.2416736
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.796545 electrons x Angstroem
Tr[quadrupol] -14424.727849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018562 eV
added-field ion interaction -26.291827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45525E+01 rms(broyden)= 0.45522E+01
rms(prec ) = 0.57515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.1416 0.7184 0.4173 0.4173 0.1309 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.34179460
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -400151.58820124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.49924987
PAW double counting = 62157.37811493 -60532.14328158
entropy T*S EENTRO = -0.00786043
eigenvalues EBANDS = -1987.67426058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.87670309 eV
energy without entropy = -387.86884266 energy(sigma->0) = -387.87408295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9961
total energy-change (2. order) : 0.1335528E+02 (-0.7532670E+00)
number of electron 674.0000015 magnetization 55.9077637
augmentation part 200.4833108 magnetization 39.8307084
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.089754 electrons x Angstroem
Tr[quadrupol] -14416.249397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -3.498125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27938E+01 rms(broyden)= 0.27930E+01
rms(prec ) = 0.34928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
2.0773 0.6196 0.6196 0.3802 0.3802 0.1298 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15382276
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399958.89671696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92278478
PAW double counting = 62946.04652342 -61329.94375453
entropy T*S EENTRO = 0.00311675
eigenvalues EBANDS = -2179.12493704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.52141947 eV
energy without entropy = -374.52453622 energy(sigma->0) = -374.52245839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.6174324E+00 (-0.3452159E+00)
number of electron 674.0000015 magnetization 55.2551861
augmentation part 200.8295852 magnetization 39.3133575
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.176013 electrons x Angstroem
Tr[quadrupol] -14411.303837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction 4.759392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23390E+01 rms(broyden)= 0.23389E+01
rms(prec ) = 0.29707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
2.0848 0.5157 0.5157 0.4333 0.4333 0.4429 0.1301 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41066941
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399842.93701761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32783780
PAW double counting = 62764.35195388 -61147.06374465
entropy T*S EENTRO = -0.00521730
eigenvalues EBANDS = -2303.54107478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.13885190 eV
energy without entropy = -375.13363460 energy(sigma->0) = -375.13711280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) : 0.9254241E+00 (-0.1365003E+00)
number of electron 674.0000015 magnetization 53.8775734
augmentation part 200.8793537 magnetization 37.8803786
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.222551 electrons x Angstroem
Tr[quadrupol] -14408.379808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001449 eV
added-field ion interaction 8.009830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15083E+01 rms(broyden)= 0.15082E+01
rms(prec ) = 0.17674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
2.1344 0.7673 0.7673 0.5870 0.4020 0.4020 0.1300 0.2424 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66056485
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399778.75153120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61543829
PAW double counting = 62753.29558252 -61135.91396225
entropy T*S EENTRO = -0.01130387
eigenvalues EBANDS = -2368.42595748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.21342779 eV
energy without entropy = -374.20212393 energy(sigma->0) = -374.20965984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.3642861E+01 (-0.1377867E+00)
number of electron 674.0000015 magnetization 51.8995378
augmentation part 201.0347571 magnetization 35.8976578
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.323630 electrons x Angstroem
Tr[quadrupol] -14402.814994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003064 eV
added-field ion interaction 11.647745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12806E+01 rms(broyden)= 0.12805E+01
rms(prec ) = 0.14421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
2.1049 0.9357 0.9357 0.5284 0.5284 0.3643 0.3643 0.1300 0.2353 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.29686513
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399670.07139229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37901780
PAW double counting = 62847.09042039 -61230.69518450
entropy T*S EENTRO = -0.00543751
eigenvalues EBANDS = -2480.16831879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.85628842 eV
energy without entropy = -377.85085091 energy(sigma->0) = -377.85447592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.5270230E+01 (-0.1329312E+00)
number of electron 674.0000015 magnetization 49.2383082
augmentation part 200.9576903 magnetization 33.9137172
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.485688 electrons x Angstroem
Tr[quadrupol] -14401.023260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006901 eV
added-field ion interaction 30.522357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13995E+01 rms(broyden)= 0.13995E+01
rms(prec ) = 0.17053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
1.8519 1.1573 1.1573 0.6796 0.6796 0.3741 0.3741 0.1300 0.3293 0.2499
0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.16764031
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399631.61175884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.53744063
PAW double counting = 62811.51539610 -61193.57943541
entropy T*S EENTRO = -0.02031994
eigenvalues EBANDS = -2541.45322290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12651871 eV
energy without entropy = -383.10619877 energy(sigma->0) = -383.11974539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.4510877E+01 (-0.1930455E+00)
number of electron 674.0000015 magnetization 47.2995625
augmentation part 200.5713859 magnetization 32.3220685
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.626600 electrons x Angstroem
Tr[quadrupol] -14401.318216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011486 eV
added-field ion interaction 43.116847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99354E+00 rms(broyden)= 0.99351E+00
rms(prec ) = 0.11131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6607
1.7690 1.7690 0.9615 0.6837 0.6837 0.5436 0.3597 0.3597 0.1300 0.2549
0.2248 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.75754487
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399646.41558089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78726725
PAW double counting = 62683.96868518 -61062.73729822
entropy T*S EENTRO = 0.00067567
eigenvalues EBANDS = -2544.31643100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.63739579 eV
energy without entropy = -387.63807146 energy(sigma->0) = -387.63762101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.2792800E+01 (-0.6616098E-01)
number of electron 674.0000015 magnetization 44.9933968
augmentation part 200.4637999 magnetization 30.4486697
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.777796 electrons x Angstroem
Tr[quadrupol] -14400.125809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017698 eV
added-field ion interaction 32.634907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66708E+00 rms(broyden)= 0.66705E+00
rms(prec ) = 0.70050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6713
1.9229 1.9229 0.9189 0.6607 0.6607 0.6740 0.3784 0.3784 0.4091 0.1300
0.2408 0.2408 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.26939203
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399644.16349537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.67772055
PAW double counting = 62689.60197146 -61067.77144180
entropy T*S EENTRO = -0.00858411
eigenvalues EBANDS = -2537.35349986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.43019574 eV
energy without entropy = -390.42161164 energy(sigma->0) = -390.42733437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.3447586E+01 (-0.5870503E-01)
number of electron 674.0000015 magnetization 42.2429737
augmentation part 200.5014467 magnetization 28.4461861
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.878896 electrons x Angstroem
Tr[quadrupol] -14398.427747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022598 eV
added-field ion interaction 26.387715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66632E+00 rms(broyden)= 0.66631E+00
rms(prec ) = 0.73108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
2.0823 2.0823 0.8661 0.8661 0.7049 0.7049 0.6271 0.3756 0.3756 0.1300
0.3217 0.2470 0.2329 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.01730002
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399616.81416605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.17682521
PAW double counting = 62737.96993396 -61116.68954336
entropy T*S EENTRO = -0.01284735
eigenvalues EBANDS = -2558.84302555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.87778178 eV
energy without entropy = -393.86493443 energy(sigma->0) = -393.87349933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11292
total energy-change (2. order) :-0.2788720E+01 (-0.7006847E-01)
number of electron 674.0000015 magnetization 38.9495712
augmentation part 200.5210976 magnetization 26.1134308
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.915675 electrons x Angstroem
Tr[quadrupol] -14398.369494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024529 eV
added-field ion interaction 43.884143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70517E+00 rms(broyden)= 0.70516E+00
rms(prec ) = 0.80563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.2492 2.2492 1.0787 1.0787 0.6832 0.6832 0.5960 0.4451 0.3687 0.3687
0.1300 0.3097 0.2431 0.2299 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.51179805
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399599.31952872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.23616266
PAW double counting = 62735.66186961 -61114.65246957
entropy T*S EENTRO = -0.01393218
eigenvalues EBANDS = -2594.40814298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.66650179 eV
energy without entropy = -396.65256961 energy(sigma->0) = -396.66185773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) :-0.3024863E+01 (-0.9757169E-01)
number of electron 674.0000015 magnetization 35.5448192
augmentation part 200.4401773 magnetization 24.0094718
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.925703 electrons x Angstroem
Tr[quadrupol] -14398.752562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025070 eV
added-field ion interaction 47.126677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66028E+00 rms(broyden)= 0.66027E+00
rms(prec ) = 0.72985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7567
2.5026 2.5026 1.2383 1.2383 0.6650 0.6650 0.5972 0.5972 0.3702 0.3702
0.1300 0.3418 0.1895 0.2382 0.2360 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.75379115
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399603.01440030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.10146508
PAW double counting = 62686.44458215 -61065.19302834
entropy T*S EENTRO = -0.01449295
eigenvalues EBANDS = -2595.08702281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.69136467 eV
energy without entropy = -399.67687173 energy(sigma->0) = -399.68653369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11966
total energy-change (2. order) :-0.3046553E+01 (-0.9233886E-01)
number of electron 674.0000015 magnetization 29.7286254
augmentation part 200.3419812 magnetization 19.3906008
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.881057 electrons x Angstroem
Tr[quadrupol] -14399.019306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022710 eV
added-field ion interaction 42.225043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55849E+00 rms(broyden)= 0.55848E+00
rms(prec ) = 0.61331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
3.9296 2.3009 1.3374 1.3374 0.6674 0.6674 0.6841 0.6841 0.3719 0.3719
0.4295 0.1300 0.2992 0.2453 0.2327 0.1894 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.85451687
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399611.78016295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.85187295
PAW double counting = 62610.90586093 -60989.17486449
entropy T*S EENTRO = -0.01626634
eigenvalues EBANDS = -2582.69661605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.73791775 eV
energy without entropy = -402.72165141 energy(sigma->0) = -402.73249564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12937
total energy-change (2. order) :-0.4637817E+01 (-0.2030380E+00)
number of electron 674.0000015 magnetization 25.9393910
augmentation part 200.1337080 magnetization 17.8525778
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.733812 electrons x Angstroem
Tr[quadrupol] -14399.679449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015753 eV
added-field ion interaction 30.789425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63315E+00 rms(broyden)= 0.63314E+00
rms(prec ) = 0.74522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
4.6650 2.3698 1.3776 1.3776 0.6753 0.6753 0.7026 0.7026 0.5236 0.3717
0.3717 0.1300 0.3049 0.3049 0.2384 0.2340 0.1895 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.42585532
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399630.93565565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.50430974
PAW double counting = 62490.20863781 -60867.78833183
entropy T*S EENTRO = -0.02466180
eigenvalues EBANDS = -2554.08363007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.37573514 eV
energy without entropy = -407.35107334 energy(sigma->0) = -407.36751454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12072
total energy-change (2. order) :-0.2208770E+01 (-0.8097215E-01)
number of electron 674.0000015 magnetization 24.6780016
augmentation part 200.0180840 magnetization 18.4077056
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.565255 electrons x Angstroem
Tr[quadrupol] -14400.811493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009347 eV
added-field ion interaction 20.344064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71179E+00 rms(broyden)= 0.71178E+00
rms(prec ) = 0.86553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
4.6270 2.3493 1.3701 1.3701 0.6741 0.6741 0.7070 0.7070 0.5233 0.3717
0.3717 0.1300 0.3060 0.3060 0.2396 0.2335 0.1893 0.1901 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.98690099
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399653.39504137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91850297
PAW double counting = 62407.31449628 -60784.56444174
entropy T*S EENTRO = -0.02128083
eigenvalues EBANDS = -2522.14138306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58450541 eV
energy without entropy = -409.56322458 energy(sigma->0) = -409.57741180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.1691116E+00 (-0.1037198E-01)
number of electron 674.0000015 magnetization 24.5575516
augmentation part 199.9852579 magnetization 18.8544852
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.533813 electrons x Angstroem
Tr[quadrupol] -14402.701088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008336 eV
added-field ion interaction 41.510163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65400E+00 rms(broyden)= 0.65400E+00
rms(prec ) = 0.78330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
4.5990 2.3366 1.3634 1.3634 0.6757 0.6757 0.7163 0.7163 0.4788 0.5434
0.3715 0.3715 0.3128 0.3128 0.1300 0.2386 0.2341 0.1893 0.1827 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.15401033
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399664.94891725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.81136413
PAW double counting = 62373.87834748 -60751.00621251
entropy T*S EENTRO = -0.02049615
eigenvalues EBANDS = -2531.93945434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75361697 eV
energy without entropy = -409.73312082 energy(sigma->0) = -409.74678492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.1357015E+00 (-0.1502428E-02)
number of electron 674.0000015 magnetization 24.9775581
augmentation part 199.9830108 magnetization 19.3398932
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.554773 electrons x Angstroem
Tr[quadrupol] -14403.383458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009004 eV
added-field ion interaction 54.726717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63744E+00 rms(broyden)= 0.63744E+00
rms(prec ) = 0.75618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
4.6181 2.3335 1.3658 1.3658 0.6780 0.6771 0.6771 0.7142 0.7142 0.5502
0.3714 0.3714 0.3109 0.3109 0.1300 0.2384 0.2341 0.1893 0.1893 0.1684
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.36989736
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399665.91180868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66386586
PAW double counting = 62371.34145772 -60748.46982344
entropy T*S EENTRO = -0.02098394
eigenvalues EBANDS = -2544.17966474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88931852 eV
energy without entropy = -409.86833458 energy(sigma->0) = -409.88232387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.1127706E+00 (-0.5662999E-03)
number of electron 674.0000015 magnetization 25.9406422
augmentation part 199.9805966 magnetization 20.0689259
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.608022 electrons x Angstroem
Tr[quadrupol] -14403.713818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010815 eV
added-field ion interaction 67.235975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57657E+00 rms(broyden)= 0.57657E+00
rms(prec ) = 0.65974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
4.5840 2.3217 1.3532 1.3601 1.3601 0.6799 0.6799 0.7188 0.7188 0.5328
0.3725 0.3725 0.3374 0.3374 0.1300 0.3077 0.3077 0.2407 0.2326 0.1897
0.1910 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.87734342
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399665.72082695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.71344633
PAW double counting = 62382.26776433 -60759.39019971
entropy T*S EENTRO = -0.02451632
eigenvalues EBANDS = -2556.81730040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77654796 eV
energy without entropy = -409.75203164 energy(sigma->0) = -409.76837586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.9342283E-02 (-0.2238436E-02)
number of electron 674.0000015 magnetization 30.2307290
augmentation part 199.9816326 magnetization 23.7819175
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.605023 electrons x Angstroem
Tr[quadrupol] -14402.464623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010709 eV
added-field ion interaction 43.437263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53420E+00 rms(broyden)= 0.53420E+00
rms(prec ) = 0.59899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
4.6465 4.0210 2.2816 1.3280 1.3280 0.6897 0.6897 0.7633 0.7633 0.5625
0.5625 0.4787 0.3710 0.3710 0.1300 0.3211 0.3211 0.2478 0.2478 0.2307
0.1972 0.1891 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.07873808
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399665.51574014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69177346
PAW double counting = 62404.41325875 -60781.54457769
entropy T*S EENTRO = -0.02661450
eigenvalues EBANDS = -2533.20046954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78589025 eV
energy without entropy = -409.75927575 energy(sigma->0) = -409.77701875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16155
total energy-change (2. order) : 0.1326983E+01 (-0.4146959E-01)
number of electron 674.0000015 magnetization 34.4285943
augmentation part 200.0101330 magnetization 25.6537446
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.804561 electrons x Angstroem
Tr[quadrupol] -14400.813501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018937 eV
added-field ion interaction 40.959423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43570E+00 rms(broyden)= 0.43568E+00
rms(prec ) = 0.44392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
7.0091 5.0641 2.3449 1.3609 1.3609 0.8174 0.8174 0.6806 0.6806 0.6188
0.6188 0.5203 0.3703 0.3703 0.3776 0.3776 0.1300 0.2991 0.2484 0.2389
0.2331 0.1893 0.1912 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.59266923
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399655.76052244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.03572805
PAW double counting = 62485.68885006 -60862.84906078
entropy T*S EENTRO = -0.01340465
eigenvalues EBANDS = -2540.47090824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45890742 eV
energy without entropy = -408.44550277 energy(sigma->0) = -408.45443920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15780
total energy-change (2. order) : 0.6741593E-01 (-0.2295387E-01)
number of electron 674.0000015 magnetization 29.6190883
augmentation part 199.9770060 magnetization 19.4406522
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.953768 electrons x Angstroem
Tr[quadrupol] -14399.737151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026613 eV
added-field ion interaction 40.018377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64032E+00 rms(broyden)= 0.64031E+00
rms(prec ) = 0.73006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9301
5.6302 4.0673 2.2981 1.3676 1.3676 0.5934 0.6827 0.6827 0.8032 0.8032
0.6077 0.5875 0.5875 0.3701 0.3701 0.3678 0.3678 0.1300 0.2976 0.2483
0.2384 0.2335 0.1893 0.1914 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.64394865
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399654.53322556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.60140696
PAW double counting = 62537.02220272 -60914.08256789
entropy T*S EENTRO = -0.00817397
eigenvalues EBANDS = -2541.35282374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.39149149 eV
energy without entropy = -408.38331752 energy(sigma->0) = -408.38876684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15305
total energy-change (2. order) :-0.1651799E+01 (-0.2902547E-01)
number of electron 674.0000015 magnetization 19.1165474
augmentation part 199.9578630 magnetization 10.4961618
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.770510 electrons x Angstroem
Tr[quadrupol] -14400.926553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017368 eV
added-field ion interaction 27.731379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54570E+00 rms(broyden)= 0.54569E+00
rms(prec ) = 0.58496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
7.8602 2.1941 2.1941 2.2715 1.4310 1.4310 0.6811 0.6811 0.7807 0.7807
0.7383 0.5357 0.5357 0.3705 0.3705 0.4073 0.4073 0.1300 0.3046 0.2434
0.2434 0.2292 0.2292 0.1893 0.1915 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.36619459
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399669.61676106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79117339
PAW double counting = 62469.82009894 -60846.82681538
entropy T*S EENTRO = -0.01634820
eigenvalues EBANDS = -2513.87857393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04329031 eV
energy without entropy = -410.02694211 energy(sigma->0) = -410.03784091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17294
total energy-change (2. order) :-0.2423767E+01 (-0.1692609E+00)
number of electron 674.0000015 magnetization 10.6779305
augmentation part 199.8675838 magnetization 7.0366819
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.408333 electrons x Angstroem
Tr[quadrupol] -14406.179070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004878 eV
added-field ion interaction 30.534349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64186E+00 rms(broyden)= 0.64183E+00
rms(prec ) = 0.68050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
9.8064 2.6342 2.6342 2.2628 1.4538 1.4538 0.8595 0.8595 0.6804 0.6804
0.6480 0.6480 0.4586 0.4586 0.3707 0.3707 0.3527 0.3527 0.1300 0.2936
0.2494 0.2380 0.2341 0.1893 0.1919 0.1702 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.18165460
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399729.47169166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66853393
PAW double counting = 62305.82126750 -60682.55776998
entropy T*S EENTRO = -0.00775979
eigenvalues EBANDS = -2457.41903316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.46705721 eV
energy without entropy = -412.45929742 energy(sigma->0) = -412.46447061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16453
total energy-change (2. order) :-0.1530900E+01 (-0.5143945E-01)
number of electron 674.0000015 magnetization 5.4327212
augmentation part 199.8297455 magnetization 3.7706947
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.045051 electrons x Angstroem
Tr[quadrupol] -14409.724167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 1.890260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54680E+00 rms(broyden)= 0.54679E+00
rms(prec ) = 0.63862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
12.0249 2.6458 2.6458 2.2248 1.4919 1.4919 0.8393 0.8393 0.6800 0.6800
0.6052 0.6052 0.5740 0.3688 0.3688 0.3972 0.3972 0.3762 0.3762 0.1300
0.2954 0.2462 0.2350 0.2350 0.1895 0.1926 0.1907 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54238470
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399785.90592239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38522753
PAW double counting = 62203.60670941 -60580.10211154
entropy T*S EENTRO = 0.01404291
eigenvalues EBANDS = -2372.85602873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99795677 eV
energy without entropy = -414.01199968 energy(sigma->0) = -414.00263774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15290
total energy-change (2. order) :-0.6102545E+00 (-0.1793988E-01)
number of electron 674.0000015 magnetization 4.9991761
augmentation part 199.8369232 magnetization 4.2070389
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.216818 electrons x Angstroem
Tr[quadrupol] -14412.148895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction -5.862768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44138E+00 rms(broyden)= 0.44137E+00
rms(prec ) = 0.49881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
12.7605 2.5962 2.5962 2.1819 1.5240 1.5240 0.7649 0.7649 0.6786 0.6786
0.6518 0.6518 0.6955 0.4346 0.4346 0.3707 0.3707 0.4246 0.3826 0.1300
0.3145 0.2888 0.2490 0.2381 0.2338 0.1893 0.1915 0.1702 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78804030
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399814.96979053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71901925
PAW double counting = 62163.54090588 -60540.14947477
entropy T*S EENTRO = 0.00645097
eigenvalues EBANDS = -2335.86110376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60821131 eV
energy without entropy = -414.61466228 energy(sigma->0) = -414.61036163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11985
total energy-change (2. order) :-0.2999815E+00 (-0.2356476E-02)
number of electron 674.0000015 magnetization 5.4420426
augmentation part 199.8476209 magnetization 4.7602135
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.277621 electrons x Angstroem
Tr[quadrupol] -14412.489963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002255 eV
added-field ion interaction -5.021943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35957E+00 rms(broyden)= 0.35956E+00
rms(prec ) = 0.38709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
13.3647 2.6637 2.6637 2.1285 1.5613 1.5613 0.8688 0.8688 0.6823 0.6823
0.7820 0.7820 0.6078 0.6078 0.4516 0.4516 0.3706 0.3706 0.3574 0.3574
0.1300 0.2997 0.2478 0.2443 0.2303 0.2303 0.1892 0.1914 0.1701 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.62798597
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399816.02325478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31470802
PAW double counting = 62187.07649689 -60564.03185536
entropy T*S EENTRO = 0.00684841
eigenvalues EBANDS = -2335.19686327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90819278 eV
energy without entropy = -414.91504119 energy(sigma->0) = -414.91047559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12250
total energy-change (2. order) :-0.5139541E+00 (-0.3346995E-02)
number of electron 674.0000015 magnetization 4.0983910
augmentation part 199.8730446 magnetization 3.3471480
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.265656 electrons x Angstroem
Tr[quadrupol] -14412.244255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002065 eV
added-field ion interaction -15.109526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34809E+00 rms(broyden)= 0.34809E+00
rms(prec ) = 0.38964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
15.7025 2.7030 2.7030 1.8914 1.7401 1.7401 1.0899 1.0899 0.8872 0.8872
0.6817 0.6817 0.6096 0.6096 0.4271 0.4271 0.3702 0.3702 0.4006 0.4006
0.3197 0.1300 0.2876 0.2472 0.2351 0.2351 0.1917 0.1889 0.1889 0.1709
0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.54059355
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399813.69728850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72434740
PAW double counting = 62231.60537193 -60609.06049628
entropy T*S EENTRO = 0.00609884
eigenvalues EBANDS = -2326.85851516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42214688 eV
energy without entropy = -415.42824573 energy(sigma->0) = -415.42417983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14246
total energy-change (2. order) :-0.5523293E+00 (-0.7644582E-02)
number of electron 674.0000015 magnetization 1.8917307
augmentation part 199.9426070 magnetization 1.4069025
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.336811 electrons x Angstroem
Tr[quadrupol] -14412.920219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003319 eV
added-field ion interaction -24.181187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33633E+00 rms(broyden)= 0.33633E+00
rms(prec ) = 0.41068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
18.3758 2.5506 2.5506 2.0881 2.0881 1.5046 1.1327 1.1327 0.9757 0.9757
0.6810 0.6810 0.6146 0.6146 0.5299 0.4159 0.4159 0.3701 0.3701 0.3726
0.3726 0.1300 0.2997 0.2608 0.2493 0.2349 0.2349 0.1892 0.1915 0.1835
0.1698 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.46767849
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399816.10431387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99157167
PAW double counting = 62283.22776737 -60661.55397875
entropy T*S EENTRO = 0.00448115
eigenvalues EBANDS = -2314.32542355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97447616 eV
energy without entropy = -415.97895731 energy(sigma->0) = -415.97596987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13124
total energy-change (2. order) :-0.6041884E-01 (-0.4614200E-02)
number of electron 674.0000015 magnetization 1.3074559
augmentation part 200.0100760 magnetization 1.2785985
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.417691 electrons x Angstroem
Tr[quadrupol] -14413.455844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005104 eV
added-field ion interaction -32.480330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26419E+00 rms(broyden)= 0.26418E+00
rms(prec ) = 0.32915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
20.3443 2.4819 2.4819 2.3042 2.3042 1.4039 1.1769 1.1769 1.0599 1.0599
0.6815 0.6815 0.6620 0.6620 0.6356 0.4105 0.4105 0.3702 0.3702 0.4097
0.3936 0.1300 0.3240 0.2941 0.2511 0.2472 0.2336 0.2336 0.1892 0.1915
0.1834 0.1697 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.16674969
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399814.76496854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69683365
PAW double counting = 62292.95463735 -60671.81396567
entropy T*S EENTRO = 0.00438020
eigenvalues EBANDS = -2306.59630302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03489500 eV
energy without entropy = -416.03927520 energy(sigma->0) = -416.03635506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11613
total energy-change (2. order) :-0.2587947E+00 (-0.1868909E-02)
number of electron 674.0000015 magnetization 1.3769356
augmentation part 200.0474526 magnetization 1.4445097
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.416534 electrons x Angstroem
Tr[quadrupol] -14413.235142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005076 eV
added-field ion interaction -32.390402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22363E+00 rms(broyden)= 0.22363E+00
rms(prec ) = 0.28072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
21.0102 2.4562 2.4562 2.3529 2.3529 1.4215 1.2141 1.2141 1.1261 1.1261
0.6824 0.6824 0.6897 0.6897 0.6392 0.4623 0.4222 0.4222 0.3704 0.3704
0.3780 0.3780 0.1300 0.3203 0.2870 0.2458 0.2418 0.2335 0.2335 0.1892
0.1915 0.1830 0.1701 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.25670607
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399801.78589774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29234113
PAW double counting = 62296.50473244 -60675.60012786
entropy T*S EENTRO = 0.00388374
eigenvalues EBANDS = -2319.28306882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29368970 eV
energy without entropy = -416.29757344 energy(sigma->0) = -416.29498428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10710
total energy-change (2. order) :-0.1939218E+00 (-0.8187165E-03)
number of electron 674.0000015 magnetization 1.0580179
augmentation part 200.0678939 magnetization 1.0836151
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.381051 electrons x Angstroem
Tr[quadrupol] -14412.649703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004248 eV
added-field ion interaction -29.631144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18381E+00 rms(broyden)= 0.18381E+00
rms(prec ) = 0.23074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
21.6135 2.4014 2.4014 2.3533 2.3533 1.5408 1.3372 1.3372 1.0946 1.0946
0.6828 0.6828 0.7249 0.7249 0.5629 0.5485 0.5485 0.4168 0.4168 0.3702
0.3702 0.3655 0.3655 0.1300 0.3022 0.2805 0.2472 0.2431 0.2324 0.2324
0.1892 0.1915 0.1831 0.1701 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.01679220
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399784.04963189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00760243
PAW double counting = 62297.84804711 -60677.00988994
entropy T*S EENTRO = 0.00328564
eigenvalues EBANDS = -2339.62155841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48761152 eV
energy without entropy = -416.49089716 energy(sigma->0) = -416.48870674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10621
total energy-change (2. order) :-0.1188043E+00 (-0.5483298E-03)
number of electron 674.0000015 magnetization 0.8480439
augmentation part 200.0888064 magnetization 0.9157823
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.353288 electrons x Angstroem
Tr[quadrupol] -14412.155872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003651 eV
added-field ion interaction -27.472298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16478E+00 rms(broyden)= 0.16478E+00
rms(prec ) = 0.20447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
21.8420 2.3771 2.3771 2.3855 2.3855 1.7556 1.3184 1.3184 1.0928 1.0928
0.7975 0.7975 0.6819 0.6819 0.6157 0.6157 0.5691 0.4179 0.4179 0.3703
0.3703 0.3796 0.3796 0.1300 0.3122 0.2891 0.2727 0.2459 0.2405 0.2323
0.2323 0.1892 0.1915 0.1830 0.1701 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.17623446
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399767.55882622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82430098
PAW double counting = 62288.56646130 -60667.68824569
entropy T*S EENTRO = 0.00307519
eigenvalues EBANDS = -2358.24715714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60641578 eV
energy without entropy = -416.60949097 energy(sigma->0) = -416.60744085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11091
total energy-change (2. order) :-0.8794052E-01 (-0.5829021E-03)
number of electron 674.0000015 magnetization 0.9165843
augmentation part 200.1066423 magnetization 1.0008896
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.324188 electrons x Angstroem
Tr[quadrupol] -14411.940256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003075 eV
added-field ion interaction -16.504115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13769E+00 rms(broyden)= 0.13769E+00
rms(prec ) = 0.16616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
21.9087 2.5241 2.5241 2.3700 2.3700 1.9539 1.2542 1.2542 1.0538 1.0538
0.9817 0.9817 0.6814 0.6814 0.6541 0.6541 0.5803 0.4180 0.4180 0.3703
0.3703 0.4199 0.3580 0.3580 0.1300 0.3084 0.2847 0.2454 0.2426 0.2338
0.2338 0.2156 0.1892 0.1915 0.1831 0.1701 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.14499474
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399748.62896449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67240116
PAW double counting = 62283.56625515 -60662.66389852
entropy T*S EENTRO = 0.00287112
eigenvalues EBANDS = -2388.10575681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69435630 eV
energy without entropy = -416.69722742 energy(sigma->0) = -416.69531334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.1397148E+00 (-0.6213296E-03)
number of electron 674.0000015 magnetization 1.2320454
augmentation part 200.1239936 magnetization 1.2723997
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.251609 electrons x Angstroem
Tr[quadrupol] -14410.969202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001852 eV
added-field ion interaction -14.310563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12734E+00 rms(broyden)= 0.12734E+00
rms(prec ) = 0.15796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
21.8645 2.8122 2.8122 2.3763 2.3763 2.0936 1.2660 1.2660 1.0661 1.0661
1.0858 1.0858 0.6818 0.6818 0.6727 0.6727 0.5678 0.5074 0.4178 0.4178
0.3703 0.3703 0.3731 0.3731 0.1300 0.3221 0.2910 0.2720 0.2468 0.2422
0.2320 0.2320 0.1892 0.1915 0.1831 0.1701 0.1678 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33976905
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399725.23983351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47103956
PAW double counting = 62286.79707805 -60665.90128246
entropy T*S EENTRO = 0.00324408
eigenvalues EBANDS = -2413.62182724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83407112 eV
energy without entropy = -416.83731520 energy(sigma->0) = -416.83515248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12208
total energy-change (2. order) :-0.1229877E+00 (-0.1018771E-02)
number of electron 674.0000015 magnetization 1.4080823
augmentation part 200.1465491 magnetization 1.3409610
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.144228 electrons x Angstroem
Tr[quadrupol] -14409.614461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction -7.772833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10804E+00 rms(broyden)= 0.10804E+00
rms(prec ) = 0.14126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
21.8327 3.0289 3.0289 2.3786 2.3786 2.2241 1.3092 1.3092 1.0752 1.0752
1.1325 1.1325 0.6820 0.6820 0.6878 0.6878 0.5900 0.5900 0.4184 0.4184
0.3703 0.3703 0.4434 0.3658 0.3658 0.1300 0.3066 0.2869 0.2603 0.2464
0.2401 0.2322 0.2322 0.1915 0.1892 0.1831 0.1701 0.1677 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.87874218
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399691.22394473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26353691
PAW double counting = 62299.49972506 -60678.66569111
entropy T*S EENTRO = 0.00236142
eigenvalues EBANDS = -2454.02952987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95705880 eV
energy without entropy = -416.95942022 energy(sigma->0) = -416.95784594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11988
total energy-change (2. order) :-0.9397771E-01 (-0.8369325E-03)
number of electron 674.0000015 magnetization 1.1249389
augmentation part 200.1645792 magnetization 0.9736555
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.045944 electrons x Angstroem
Tr[quadrupol] -14408.259684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -2.201868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97256E-01 rms(broyden)= 0.97254E-01
rms(prec ) = 0.12966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
21.9696 3.1373 3.1373 2.3898 2.3898 2.3723 1.4260 1.4260 1.0883 1.0883
1.1263 1.1263 0.6820 0.6820 0.6921 0.6921 0.6553 0.6553 0.4726 0.4182
0.4182 0.3703 0.3703 0.3816 0.3816 0.3441 0.1300 0.3111 0.2856 0.2543
0.2462 0.2418 0.2321 0.2321 0.1892 0.1915 0.1831 0.1701 0.1679 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45025437
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399658.35410855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09089772
PAW double counting = 62311.55949360 -60690.78565540
entropy T*S EENTRO = 0.00229366
eigenvalues EBANDS = -2492.33195325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05103651 eV
energy without entropy = -417.05333017 energy(sigma->0) = -417.05180106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11898
total energy-change (2. order) :-0.1039328E+00 (-0.7972690E-03)
number of electron 674.0000015 magnetization 0.4882317
augmentation part 200.1853163 magnetization 0.3459157
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.033130 electrons x Angstroem
Tr[quadrupol] -14406.905227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.390074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77015E-01 rms(broyden)= 0.77013E-01
rms(prec ) = 0.10390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
22.2650 4.4045 2.6962 2.6962 2.4114 2.4114 1.6587 1.6587 1.1066 1.1066
1.1121 1.1121 0.6819 0.6819 0.7645 0.7645 0.6854 0.6854 0.5588 0.5203
0.4170 0.4170 0.3703 0.3703 0.3661 0.3661 0.1300 0.3147 0.2971 0.2803
0.2493 0.2444 0.2402 0.2320 0.2320 0.1915 0.1892 0.1831 0.1701 0.1679
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04222545
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399625.99285905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89820009
PAW double counting = 62319.13110861 -60698.41759907
entropy T*S EENTRO = 0.00180474
eigenvalues EBANDS = -2528.13559142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15496930 eV
energy without entropy = -417.15677404 energy(sigma->0) = -417.15557088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12465
total energy-change (2. order) :-0.1098867E+00 (-0.1110855E-02)
number of electron 674.0000015 magnetization 0.2146778
augmentation part 200.2087343 magnetization 0.1624617
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.109515 electrons x Angstroem
Tr[quadrupol] -14405.303311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 3.614810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50518E-01 rms(broyden)= 0.50516E-01
rms(prec ) = 0.63961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
22.4094 5.9872 2.4149 2.4149 2.4493 2.4493 2.1518 1.5307 1.1017 1.1017
1.1092 1.1092 0.9777 0.6819 0.6819 0.6842 0.6842 0.6121 0.6121 0.5314
0.4169 0.4169 0.3703 0.3703 0.4014 0.3687 0.3687 0.1300 0.3118 0.2866
0.2743 0.2472 0.2444 0.2395 0.2320 0.2320 0.1892 0.1915 0.1831 0.1701
0.1679 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26664300
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399589.58390808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69013619
PAW double counting = 62327.32457478 -60706.69201819
entropy T*S EENTRO = 0.00176802
eigenvalues EBANDS = -2566.58979310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26485603 eV
energy without entropy = -417.26662405 energy(sigma->0) = -417.26544537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) :-0.4338453E-01 (-0.4717226E-03)
number of electron 674.0000015 magnetization 0.0494272
augmentation part 200.2179318 magnetization 0.0394313
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.157793 electrons x Angstroem
Tr[quadrupol] -14404.242768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000728 eV
added-field ion interaction 4.737533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36167E-01 rms(broyden)= 0.36166E-01
rms(prec ) = 0.40912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
22.5455 6.5768 2.4172 2.4172 2.4561 2.4561 2.4351 1.3496 1.1477 1.1477
1.0730 1.0730 1.0743 0.6820 0.6820 0.7048 0.7048 0.6429 0.6429 0.5565
0.5565 0.4178 0.4178 0.3703 0.3703 0.3759 0.3759 0.1300 0.3336 0.3078
0.2881 0.2723 0.2477 0.2421 0.2402 0.2320 0.2320 0.1892 0.1915 0.1831
0.1701 0.1679 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.38898889
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399566.89545664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60045390
PAW double counting = 62336.34407756 -60715.77306595
entropy T*S EENTRO = 0.00163662
eigenvalues EBANDS = -2590.29261629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30824056 eV
energy without entropy = -417.30987719 energy(sigma->0) = -417.30878610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.3271151E-01 (-0.1615494E-03)
number of electron 674.0000015 magnetization -0.2880115
augmentation part 200.2179256 magnetization -0.2572214
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.167495 electrons x Angstroem
Tr[quadrupol] -14404.138435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction 12.025208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32307E-01 rms(broyden)= 0.32307E-01
rms(prec ) = 0.33906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
22.8589 7.1582 2.4150 2.4150 2.5909 2.5909 2.4735 1.2525 1.2525 1.2529
1.2529 1.0565 1.0565 0.8582 0.8582 0.6820 0.6820 0.6803 0.6803 0.5903
0.5903 0.4177 0.4177 0.4543 0.3703 0.3703 0.3670 0.3670 0.1300 0.3304
0.3096 0.2856 0.2697 0.2472 0.2429 0.2391 0.2320 0.2320 0.1892 0.1915
0.1831 0.1701 0.1679 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.67657088
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399558.91499709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55674161
PAW double counting = 62340.49958448 -60719.96100633
entropy T*S EENTRO = 0.00167028
eigenvalues EBANDS = -2605.51725724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34095207 eV
energy without entropy = -417.34262235 energy(sigma->0) = -417.34150883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.6047833E-01 (-0.2855283E-03)
number of electron 674.0000015 magnetization -0.4173454
augmentation part 200.2141161 magnetization -0.3039644
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.163658 electrons x Angstroem
Tr[quadrupol] -14403.701229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000784 eV
added-field ion interaction 8.331666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32760E-01 rms(broyden)= 0.32759E-01
rms(prec ) = 0.33888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
23.2855 6.5148 2.3985 2.3985 2.6309 2.3587 1.4950 1.4950 1.3143 0.8710
0.8710 0.8526 0.7378 0.7378 0.6942 0.6942 0.5868 0.5868 0.3765 0.3765
0.4431 0.4431 0.3722 0.3457 0.3457 0.1352 0.3145 0.2971 0.1692 0.1692
0.1681 0.1831 0.1951 0.1911 0.2848 0.2680 0.2442 0.2335 0.2335 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.98306645
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399554.28736043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49752146
PAW double counting = 62338.30211942 -60717.75880616
entropy T*S EENTRO = 0.00192562
eigenvalues EBANDS = -2606.45763811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40143040 eV
energy without entropy = -417.40335602 energy(sigma->0) = -417.40207227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.1942329E-01 (-0.2158096E-03)
number of electron 674.0000015 magnetization -0.1639291
augmentation part 200.2021871 magnetization -0.0159293
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.132916 electrons x Angstroem
Tr[quadrupol] -14403.877234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction 5.973490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28779E-01 rms(broyden)= 0.28778E-01
rms(prec ) = 0.29732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
22.9262 7.6582 2.3663 2.3663 2.7548 1.8909 1.8909 1.4038 1.4038 0.8611
0.8611 0.8535 0.7939 0.7939 0.7416 0.7416 0.5964 0.5964 0.4088 0.4088
0.4811 0.4470 0.3972 0.1246 0.3396 0.3396 0.3415 0.3110 0.1683 0.1683
0.1681 0.1831 0.1933 0.1910 0.2888 0.2788 0.2656 0.2443 0.2337 0.2337
0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.62515730
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399562.25847136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51296220
PAW double counting = 62329.84423675 -60709.23248113
entropy T*S EENTRO = 0.00205162
eigenvalues EBANDS = -2596.23205041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42085369 eV
energy without entropy = -417.42290531 energy(sigma->0) = -417.42153756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.3727170E-01 (-0.1127045E-03)
number of electron 674.0000015 magnetization 0.0445202
augmentation part 200.1949057 magnetization 0.1273662
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.138490 electrons x Angstroem
Tr[quadrupol] -14403.662766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000561 eV
added-field ion interaction 5.810787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17985E-01 rms(broyden)= 0.17985E-01
rms(prec ) = 0.19249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
22.5767 8.7210 2.7837 2.3814 2.3814 1.9265 1.9265 1.3277 1.3277 1.2115
0.8692 0.8692 0.9168 0.9168 0.7481 0.7481 0.6059 0.6059 0.5056 0.3931
0.3931 0.4493 0.4493 0.3655 0.3541 0.3541 0.1334 0.3124 0.3027 0.2874
0.2690 0.2532 0.2436 0.2408 0.2333 0.2333 0.1940 0.1911 0.1834 0.1696
0.1696 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.46241024
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399560.13392726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49191269
PAW double counting = 62330.94344311 -60710.30676195
entropy T*S EENTRO = 0.00185085
eigenvalues EBANDS = -2598.23479441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45812539 eV
energy without entropy = -417.45997624 energy(sigma->0) = -417.45874234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.2927585E-01 (-0.1374375E-03)
number of electron 674.0000015 magnetization 0.0008738
augmentation part 200.1873361 magnetization 0.0226811
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.131150 electrons x Angstroem
Tr[quadrupol] -14403.583419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction 5.111510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12789E-01 rms(broyden)= 0.12788E-01
rms(prec ) = 0.13981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
22.6098 9.0343 2.3779 2.3779 2.7860 1.9373 1.9373 1.4827 1.4827 1.4217
0.8797 0.8797 0.8684 0.8684 0.7474 0.7474 0.5995 0.5995 0.5158 0.4868
0.4868 0.3501 0.3501 0.3922 0.3922 0.3522 0.3315 0.3048 0.3048 0.1716
0.1716 0.1653 0.1678 0.1837 0.1973 0.1913 0.2817 0.2701 0.2521 0.2441
0.2402 0.2299 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76319028
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399560.57841689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47846431
PAW double counting = 62330.13192130 -60709.46657823
entropy T*S EENTRO = 0.00163944
eigenvalues EBANDS = -2597.13536279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48740123 eV
energy without entropy = -417.48904067 energy(sigma->0) = -417.48794771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.2263888E-01 (-0.4120126E-04)
number of electron 674.0000015 magnetization -0.0588840
augmentation part 200.1892713 magnetization -0.0369020
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.122139 electrons x Angstroem
Tr[quadrupol] -14403.591826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 4.760318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10534E-01 rms(broyden)= 0.10534E-01
rms(prec ) = 0.12993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
22.5579 9.8042 2.7968 2.3893 2.3893 2.2836 2.2836 1.5330 1.5330 0.8838
0.8838 1.0528 0.9302 0.9302 0.7555 0.7555 0.5936 0.5936 0.6094 0.6094
0.5426 0.4654 0.3759 0.3759 0.4035 0.3553 0.3248 0.3248 0.1645 0.1645
0.1601 0.1678 0.1833 0.1947 0.1912 0.3163 0.3014 0.2850 0.2687 0.2308
0.2335 0.2404 0.2434 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41206507
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399560.73700554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45396916
PAW double counting = 62327.17994751 -60706.50736180
entropy T*S EENTRO = 0.00167890
eigenvalues EBANDS = -2596.63107476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51004011 eV
energy without entropy = -417.51171901 energy(sigma->0) = -417.51059974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.4284559E-01 (-0.6466108E-04)
number of electron 674.0000015 magnetization -0.1146103
augmentation part 200.1927536 magnetization -0.0886975
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.114296 electrons x Angstroem
Tr[quadrupol] -14403.559418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 4.795634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12696E-01 rms(broyden)= 0.12696E-01
rms(prec ) = 0.16829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
17.7118 8.3347 2.4717 2.4717 2.6060 2.1603 2.1603 1.2108 1.2108 0.8883
0.8883 1.0309 1.0309 0.8206 0.6387 0.6387 0.6332 0.6009 0.5019 0.5019
0.4125 0.4125 0.0800 0.3765 0.3386 0.3386 0.3094 0.1675 0.1675 0.1792
0.1918 0.1862 0.2101 0.2922 0.2830 0.2696 0.2454 0.2426 0.2401 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.44743562
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399559.72301487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40581746
PAW double counting = 62324.07816346 -60703.40396747
entropy T*S EENTRO = 0.00171563
eigenvalues EBANDS = -2597.67677687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55288570 eV
energy without entropy = -417.55460133 energy(sigma->0) = -417.55345758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11183
total energy-change (2. order) :-0.3571670E-01 (-0.4194790E-04)
number of electron 674.0000015 magnetization -0.0260809
augmentation part 200.1943670 magnetization 0.0113962
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.110629 electrons x Angstroem
Tr[quadrupol] -14403.669226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction 7.942540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13103E-01 rms(broyden)= 0.13103E-01
rms(prec ) = 0.17730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
17.2250 9.1551 2.5143 2.5143 2.5978 2.1933 2.1933 0.9016 0.9016 1.1361
1.1361 1.1128 1.1128 0.9499 0.6315 0.6315 0.6577 0.6577 0.5101 0.5101
0.0805 0.4157 0.4157 0.4097 0.3625 0.3384 0.3384 0.1675 0.1675 0.1788
0.1919 0.1863 0.2098 0.3001 0.2946 0.2797 0.2694 0.2453 0.2403 0.2416
0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.59436542
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399559.16953335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36374275
PAW double counting = 62325.36504107 -60704.71580537
entropy T*S EENTRO = 0.00182410
eigenvalues EBANDS = -2601.34597836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58860240 eV
energy without entropy = -417.59042651 energy(sigma->0) = -417.58921044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.1573470E-01 (-0.2168507E-04)
number of electron 674.0000015 magnetization -0.0392039
augmentation part 200.1916385 magnetization -0.0233242
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.103810 electrons x Angstroem
Tr[quadrupol] -14403.636040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 6.214081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97896E-02 rms(broyden)= 0.97895E-02
rms(prec ) = 0.14196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
17.7611 9.4498 2.4681 2.4681 2.6119 2.3667 2.3667 1.7032 1.2374 1.2374
0.8947 0.8947 0.9847 0.9847 0.6402 0.6402 0.6636 0.6636 0.5362 0.5122
0.5122 0.4100 0.4100 0.0813 0.3768 0.3453 0.3453 0.3193 0.1675 0.1675
0.1788 0.1919 0.1865 0.2074 0.3020 0.2890 0.2743 0.2682 0.2317 0.2452
0.2403 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.86594942
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399560.50067470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35378411
PAW double counting = 62327.03880850 -60706.39288053
entropy T*S EENTRO = 0.00171804
eigenvalues EBANDS = -2598.28878328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60433710 eV
energy without entropy = -417.60605514 energy(sigma->0) = -417.60490978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10655
total energy-change (2. order) :-0.1469071E-01 (-0.2499167E-04)
number of electron 674.0000015 magnetization -0.0246754
augmentation part 200.1920005 magnetization -0.0106261
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.091669 electrons x Angstroem
Tr[quadrupol] -14403.771341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction 6.034341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53231E-02 rms(broyden)= 0.53226E-02
rms(prec ) = 0.64782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
17.7123 9.9558 2.4559 2.4559 2.6795 2.4998 2.4998 1.8689 1.2724 1.2724
0.8740 0.8740 0.9357 0.9357 0.7193 0.7193 0.6672 0.6386 0.6386 0.5550
0.4525 0.4525 0.0678 0.4663 0.4151 0.3760 0.3460 0.1676 0.1676 0.1747
0.1847 0.1921 0.2056 0.3196 0.3141 0.2893 0.2858 0.2739 0.2682 0.2303
0.2454 0.2413 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.68627922
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399562.94520839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34052506
PAW double counting = 62326.07668036 -60705.43134452
entropy T*S EENTRO = 0.00178822
eigenvalues EBANDS = -2595.66548910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61902782 eV
energy without entropy = -417.62081604 energy(sigma->0) = -417.61962389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9393
total energy-change (2. order) :-0.3139249E-02 (-0.8561056E-05)
number of electron 674.0000015 magnetization 0.0271909
augmentation part 200.1925364 magnetization 0.0360373
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.083761 electrons x Angstroem
Tr[quadrupol] -14403.707483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 3.014644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40605E-02 rms(broyden)= 0.40602E-02
rms(prec ) = 0.46841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
17.4821 10.9554 2.3683 2.3683 2.8106 2.4909 2.4909 1.8982 1.3134 1.3134
0.8897 0.8897 0.9652 0.9652 0.8952 0.7358 0.7358 0.6401 0.6401 0.5708
0.0615 0.4543 0.4543 0.4561 0.3959 0.3959 0.3455 0.3455 0.1677 0.1677
0.1743 0.1921 0.1843 0.2070 0.3142 0.3103 0.2896 0.2877 0.2742 0.2665
0.2303 0.2453 0.2392 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66662284
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399564.37892193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33897705
PAW double counting = 62325.26189046 -60704.61449690
entropy T*S EENTRO = 0.00182781
eigenvalues EBANDS = -2591.21580774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62216706 eV
energy without entropy = -417.62399487 energy(sigma->0) = -417.62277633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8595
total energy-change (2. order) :-0.9877369E-03 (-0.5217562E-05)
number of electron 674.0000015 magnetization 0.0473401
augmentation part 200.1919228 magnetization 0.0436857
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.082653 electrons x Angstroem
Tr[quadrupol] -14403.694848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 1.988331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32000E-02 rms(broyden)= 0.31997E-02
rms(prec ) = 0.35886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
11.7643 11.7643 2.7042 2.7042 1.9703 1.9703 1.8978 1.5181 1.5181 0.9934
0.9934 0.8976 0.8976 0.6984 0.6984 0.6984 0.6586 0.4418 0.4418 0.0671
0.4971 0.4907 0.4637 0.3761 0.3374 0.1672 0.1674 0.1785 0.1843 0.1981
0.3193 0.2989 0.2913 0.2732 0.2704 0.2284 0.2572 0.2456 0.2378 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64031504
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399565.33801723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34149702
PAW double counting = 62325.21835754 -60704.56694592
entropy T*S EENTRO = 0.00180432
eigenvalues EBANDS = -2589.23790692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62315480 eV
energy without entropy = -417.62495912 energy(sigma->0) = -417.62375624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7503
total energy-change (2. order) :-0.2301947E-03 (-0.2452553E-05)
number of electron 674.0000015 magnetization 0.0318186
augmentation part 200.1914930 magnetization 0.0228623
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.082604 electrons x Angstroem
Tr[quadrupol] -14403.690957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 1.494242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32498E-02 rms(broyden)= 0.32496E-02
rms(prec ) = 0.39136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
11.7434 11.7434 3.1724 2.5515 1.9583 1.9583 1.9509 1.5426 1.5426 1.0516
1.0516 0.8992 0.8992 0.7046 0.7046 0.6919 0.6549 0.6170 0.4568 0.4568
0.0725 0.4878 0.4681 0.3943 0.3742 0.3389 0.1672 0.1675 0.1767 0.1844
0.1983 0.3159 0.2913 0.2913 0.2718 0.2707 0.2277 0.2541 0.2455 0.2403
0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14622675
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399565.85786907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34327255
PAW double counting = 62325.13773632 -60704.48272350
entropy T*S EENTRO = 0.00179802
eigenvalues EBANDS = -2588.22956741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62338500 eV
energy without entropy = -417.62518302 energy(sigma->0) = -417.62398434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6874
total energy-change (2. order) :-0.4186978E-03 (-0.1393022E-05)
number of electron 674.0000015 magnetization 0.0183477
augmentation part 200.1916700 magnetization 0.0117841
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.080197 electrons x Angstroem
Tr[quadrupol] -14403.745211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 1.689978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17977E-02 rms(broyden)= 0.17975E-02
rms(prec ) = 0.21822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
11.8303 11.8303 3.2897 2.5508 1.9210 1.9210 2.1281 1.6826 1.6826 1.0579
1.0579 0.9155 0.9155 0.9422 0.6892 0.6892 0.6752 0.6561 0.6300 0.4608
0.4608 0.0742 0.4907 0.4432 0.3798 0.1674 0.1674 0.1764 0.1845 0.1977
0.3401 0.3401 0.3158 0.2923 0.2923 0.2716 0.2682 0.2278 0.2375 0.2403
0.2447 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34197331
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399566.58569745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34281602
PAW double counting = 62325.02093121 -60704.36660929
entropy T*S EENTRO = 0.00178424
eigenvalues EBANDS = -2587.69674308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62380369 eV
energy without entropy = -417.62558793 energy(sigma->0) = -417.62439844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7271
total energy-change (2. order) :-0.1033739E-02 (-0.2253905E-05)
number of electron 674.0000015 magnetization 0.0096110
augmentation part 200.1915363 magnetization 0.0055982
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.078031 electrons x Angstroem
Tr[quadrupol] -14403.794143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 2.109968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11961E-02 rms(broyden)= 0.11957E-02
rms(prec ) = 0.13373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
12.8005 11.2903 3.3238 2.7307 1.8769 1.8769 2.2775 1.7136 1.7136 1.0550
1.0550 1.1435 0.9108 0.9108 0.7415 0.7036 0.7036 0.6602 0.6602 0.4751
0.4751 0.0734 0.4931 0.4207 0.4112 0.3816 0.1673 0.1673 0.1768 0.1846
0.1989 0.3418 0.3308 0.3144 0.2904 0.2904 0.2696 0.2670 0.2307 0.2307
0.2403 0.2437 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76197398
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399567.06824347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34231432
PAW double counting = 62325.08483819 -60704.42996969
entropy T*S EENTRO = 0.00178935
eigenvalues EBANDS = -2587.63528146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62483743 eV
energy without entropy = -417.62662679 energy(sigma->0) = -417.62543388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6865
total energy-change (2. order) :-0.7400467E-03 (-0.1130936E-05)
number of electron 674.0000015 magnetization -0.0023133
augmentation part 200.1912939 magnetization -0.0043346
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.076516 electrons x Angstroem
Tr[quadrupol] -14403.822481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 2.297287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97850E-03 rms(broyden)= 0.97819E-03
rms(prec ) = 0.13128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
13.0643 10.9853 4.0991 2.3458 2.3458 1.8974 1.8974 2.0095 1.4479 1.4479
1.0493 1.0493 0.9325 0.9325 0.9022 0.6790 0.6790 0.6586 0.6586 0.5618
0.4674 0.4674 0.0742 0.4866 0.4538 0.3797 0.1673 0.1673 0.1767 0.1847
0.1989 0.3469 0.3324 0.3293 0.3089 0.2891 0.2891 0.2695 0.2661 0.2313
0.2313 0.2401 0.2439 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94930004
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399567.42743748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34223943
PAW double counting = 62325.38404188 -60704.73005693
entropy T*S EENTRO = 0.00178207
eigenvalues EBANDS = -2587.46318784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62557748 eV
energy without entropy = -417.62735955 energy(sigma->0) = -417.62617150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6122
total energy-change (2. order) :-0.4054762E-03 (-0.4323614E-06)
number of electron 674.0000015 magnetization 0.0001544
augmentation part 200.1913773 magnetization 0.0007811
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.075183 electrons x Angstroem
Tr[quadrupol] -14403.864642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 2.705894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72662E-03 rms(broyden)= 0.72625E-03
rms(prec ) = 0.94269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
10.4744 10.4744 4.0668 2.4002 2.4002 1.9409 1.6162 0.9228 0.9228 1.2034
1.0768 1.0768 0.6558 0.6558 0.8310 0.7067 0.7067 0.6423 0.0614 0.5651
0.4160 0.4160 0.4967 0.4010 0.3763 0.1667 0.1677 0.1793 0.1988 0.3466
0.3223 0.3079 0.2974 0.2807 0.2745 0.2681 0.2345 0.2368 0.2404 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35791271
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399567.77997737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34200297
PAW double counting = 62325.39457782 -60704.74150223
entropy T*S EENTRO = 0.00178578
eigenvalues EBANDS = -2587.51852397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62598296 eV
energy without entropy = -417.62776873 energy(sigma->0) = -417.62657822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4660
total energy-change (2. order) :-0.2853696E-03 (-0.2708126E-06)
number of electron 674.0000015 magnetization 0.0001304
augmentation part 200.1913612 magnetization 0.0001375
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.074814 electrons x Angstroem
Tr[quadrupol] -14403.884802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 2.915825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42867E-03 rms(broyden)= 0.42804E-03
rms(prec ) = 0.49863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
10.5919 10.5919 3.9686 2.5904 2.5904 1.9645 1.8009 1.2537 1.1384 1.1384
0.9215 0.9215 0.6602 0.6602 0.8504 0.7807 0.6838 0.6838 0.0525 0.4223
0.4223 0.5667 0.5360 0.4006 0.3764 0.1666 0.1678 0.1784 0.1948 0.3500
0.3414 0.3126 0.3042 0.2875 0.2799 0.2740 0.2681 0.2365 0.2404 0.2439
0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.56784534
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399567.98165240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34226069
PAW double counting = 62325.47066455 -60704.81773744
entropy T*S EENTRO = 0.00178650
eigenvalues EBANDS = -2587.52717691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62626833 eV
energy without entropy = -417.62805483 energy(sigma->0) = -417.62686383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4327
total energy-change (2. order) :-0.2586598E-03 (-0.2718014E-06)
number of electron 674.0000015 magnetization 0.0008237
augmentation part 200.1913255 magnetization 0.0008618
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.074396 electrons x Angstroem
Tr[quadrupol] -14403.910712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction 3.343492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37451E-03 rms(broyden)= 0.37383E-03
rms(prec ) = 0.51678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
10.6006 10.6006 4.4190 2.9640 2.2623 2.0854 1.7658 1.3983 1.1208 1.1208
0.9221 0.9221 1.0530 0.6609 0.6609 0.8203 0.7001 0.6434 0.6434 0.5742
0.0559 0.4155 0.4155 0.4889 0.3971 0.3765 0.1666 0.1677 0.1790 0.1916
0.3459 0.3340 0.3068 0.3046 0.2874 0.2806 0.2689 0.2689 0.2355 0.2355
0.2403 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99551419
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399568.07658481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34240920
PAW double counting = 62325.59401008 -60704.94120834
entropy T*S EENTRO = 0.00178623
eigenvalues EBANDS = -2587.86019488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62652699 eV
energy without entropy = -417.62831322 energy(sigma->0) = -417.62712240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) :-0.9259210E-04 (-0.1215300E-06)
number of electron 674.0000015 magnetization -0.0007959
augmentation part 200.1912852 magnetization -0.0008256
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.073987 electrons x Angstroem
Tr[quadrupol] -14403.929408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 3.545880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33379E-03 rms(broyden)= 0.33305E-03
rms(prec ) = 0.41707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
10.6886 10.6886 4.5397 2.8602 2.2203 2.2203 1.7480 1.6233 1.1321 1.1321
0.9176 0.9176 1.1055 0.8610 0.6521 0.6521 0.7157 0.6588 0.6588 0.0559
0.5702 0.4121 0.4121 0.5048 0.4097 0.3774 0.1663 0.1677 0.1793 0.1889
0.3479 0.2127 0.3352 0.3235 0.3045 0.3019 0.2803 0.2736 0.2680 0.2352
0.2411 0.2438 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.19790368
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399568.24535567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34269826
PAW double counting = 62325.60391830 -60704.95104083
entropy T*S EENTRO = 0.00178273
eigenvalues EBANDS = -2587.89426739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62661958 eV
energy without entropy = -417.62840231 energy(sigma->0) = -417.62721382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2893
total energy-change (2. order) :-0.3835872E-04 (-0.3618153E-07)
number of electron 674.0000015 magnetization -0.0018020
augmentation part 200.1913048 magnetization -0.0014618
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.073691 electrons x Angstroem
Tr[quadrupol] -14403.945499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 3.751514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16508E-03 rms(broyden)= 0.16358E-03
rms(prec ) = 0.20583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
10.6371 10.6371 4.7960 2.8559 2.2696 2.2696 1.7808 1.6842 1.1842 1.1268
1.1268 0.9240 0.9240 0.6550 0.6550 0.8581 0.7845 0.7145 0.6429 0.6429
0.0567 0.5406 0.4220 0.4220 0.4616 0.4062 0.3774 0.1660 0.1677 0.1890
0.1786 0.1799 0.3485 0.3339 0.3069 0.3069 0.2864 0.2820 0.2680 0.2680
0.2373 0.2373 0.2425 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40353923
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399568.34243010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34277251
PAW double counting = 62325.57291404 -60704.92011403
entropy T*S EENTRO = 0.00178673
eigenvalues EBANDS = -2588.00286765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62665794 eV
energy without entropy = -417.62844467 energy(sigma->0) = -417.62725351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2945
total energy-change (2. order) :-0.2936202E-04 (-0.3141646E-07)
number of electron 674.0000015 magnetization 0.0013063
augmentation part 200.1913269 magnetization 0.0018463
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.073410 electrons x Angstroem
Tr[quadrupol] -14403.960620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 3.956239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18445E-03 rms(broyden)= 0.18311E-03
rms(prec ) = 0.24114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
8.6991 6.6152 3.5858 2.3398 2.3398 2.0307 1.5490 1.5490 1.2082 1.2082
0.8967 0.6800 0.6800 0.7953 0.7953 0.7065 0.0463 0.6249 0.5497 0.5497
0.5531 0.4465 0.4316 0.3833 0.1657 0.1681 0.1751 0.1841 0.3600 0.3275
0.3068 0.3008 0.3008 0.2332 0.2398 0.2435 0.2458 0.2818 0.2675 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60826485
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399568.42555775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34284168
PAW double counting = 62325.51907472 -60704.86618508
entropy T*S EENTRO = 0.00178525
eigenvalues EBANDS = -2588.12465232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62668730 eV
energy without entropy = -417.62847255 energy(sigma->0) = -417.62728238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3062
total energy-change (2. order) :-0.1186431E-04 (-0.3840267E-07)
number of electron 674.0000015 magnetization 0.0006758
augmentation part 200.1912899 magnetization 0.0004786
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.073203 electrons x Angstroem
Tr[quadrupol] -14403.974286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 4.163521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15656E-03 rms(broyden)= 0.15499E-03
rms(prec ) = 0.21176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
8.7734 6.5882 3.8590 2.4798 2.4798 2.0381 1.7741 1.5104 1.2606 1.2606
0.9094 0.6904 0.6904 0.7876 0.7876 0.7661 0.6360 0.5969 0.5969 0.0437
0.5552 0.4826 0.4175 0.3926 0.1657 0.1681 0.1751 0.1841 0.3546 0.3360
0.3314 0.3032 0.3032 0.2923 0.2834 0.2678 0.2678 0.2329 0.2398 0.2454
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.81554862
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399568.50136793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34309656
PAW double counting = 62325.49751162 -60704.84441755
entropy T*S EENTRO = 0.00178582
eigenvalues EBANDS = -2588.25659764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62669916 eV
energy without entropy = -417.62848499 energy(sigma->0) = -417.62729444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.2979214E-05 (-0.2342768E-07)
number of electron 674.0000015 magnetization 0.0006758
augmentation part 200.1912899 magnetization 0.0004786
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.072949 electrons x Angstroem
Tr[quadrupol] -14403.999534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 4.584390 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23641808
Ewald energy TEWEN = 349703.36710803
-Hartree energ DENC = -399568.56586190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34314914
PAW double counting = 62325.47207939 -60704.81898740
entropy T*S EENTRO = 0.00178532
eigenvalues EBANDS = -2588.61302611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62670214 eV
energy without entropy = -417.62848746 energy(sigma->0) = -417.62729725
--------------------------------------------------------------------------------------------------------
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 -73.9327 2 -73.9317 3 -73.9342 4 -73.9271 5 -73.9270
6 -73.9101 7 -73.9279 8 -73.9265 9 -73.9115 10 -73.9261
11 -73.9276 12 -73.9276 13 -73.9110 14 -73.9255 15 -73.9259
16 -73.9081 17 -74.4459 18 -74.4391 19 -74.4497 20 -74.4359
21 -74.4441 22 -74.4371 23 -74.4404 24 -74.4120 25 -74.4446
26 -74.4487 27 -74.4357 28 -74.4175 29 -74.4593 30 -74.4524
31 -74.4128 32 -74.4536 33 -74.4307 34 -74.4201 35 -74.4423
36 -74.4297 37 -74.4255 38 -74.4322 39 -74.4322 40 -74.4257
41 -74.4268 42 -74.4376 43 -74.4336 44 -74.4314 45 -74.4291
46 -74.4353 47 -74.4312 48 -74.4226 49 -73.9777 50 -73.9000
51 -74.2391 52 -73.9083 53 -73.9033 54 -73.9252 55 -73.8987
56 -73.9394 57 -73.9024 58 -73.9045 59 -73.9202 60 -73.9336
61 -73.9344 62 -73.9163 63 -73.9416 64 -73.9334 65 -41.2594
66 -40.9964 67 -39.8489 68 -40.7301 69 -77.8372 70 -77.2149
71 -76.0071 72 -76.3033 73 -94.3596
E-fermi : -0.2600 XC(G=0): -5.1681 alpha+bet : -5.3770
Fermi energy: -0.2600187210
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4371 1.00000
2 -22.3993 1.00000
3 -21.5370 1.00000
4 -20.8362 1.00000
5 -10.1602 1.00000
6 -9.9124 1.00000
7 -9.8784 1.00000
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321 -0.3895 1.00077
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327 -0.2198 0.00860
328 -0.2182 0.00124
329 -0.2167 -0.00506
330 -0.2158 -0.00866
331 -0.2128 -0.01844
332 -0.2101 -0.02497
333 -0.2095 -0.02622
334 -0.2072 -0.03005
335 -0.1878 -0.03007
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337 -0.1670 -0.01222
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350 0.0421 -0.00000
351 0.0442 -0.00000
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354 0.3061 -0.00000
355 0.3102 -0.00000
356 0.3196 -0.00000
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371 2.0742 0.00000
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375 2.1311 0.00000
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380 2.3192 0.00000
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383 2.3400 0.00000
384 2.3486 0.00000
385 2.3841 0.00000
386 2.4690 0.00000
387 2.4761 0.00000
388 2.5088 0.00000
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390 2.8151 0.00000
391 2.8220 0.00000
392 3.4169 0.00000
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395 3.4523 0.00000
396 3.4690 0.00000
397 3.5512 0.00000
398 4.1412 0.00000
399 4.2375 0.00000
400 4.3176 0.00000
401 4.4171 0.00000
402 4.4406 0.00000
403 4.5102 0.00000
404 4.7085 0.00000
405 5.1763 0.00000
406 5.2462 0.00000
407 5.2602 0.00000
408 5.2787 0.00000
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411 5.3441 0.00000
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420 5.9554 0.00000
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423 6.1108 0.00000
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425 6.3003 0.00000
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427 6.3734 0.00000
428 6.3997 0.00000
429 6.4452 0.00000
430 6.5663 0.00000
431 6.6920 0.00000
432 6.8088 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65097
E6 (eV) : -19.8935
E8 (eV) : -17.7575
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385310.05308384552.23561************ -212.86440 314.27114 144.62020
Hartree395478.44908394884.90140************ -80.63485 212.26831 182.07358
E(xc) -2991.41877 -2992.14584 -3011.00268 -0.50659 0.35205 -0.21114
Local ************************798772.74576 265.25515 -518.93932 -336.97703
n-local 310.12837 309.63612 246.16877 -0.83410 0.84676 -1.06433
augment 3336.23155 3337.46348 3449.95003 1.29816 -0.85920 0.56774
Kinetic 9856.51786 9863.42013 10173.37020 27.02294 -6.96998 11.11242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62112 -39.55836 -26.56651 -0.00021 -0.01938 -0.03412
-------------------------------------------------------------------------------------
Total -62.86472 -62.42567 4.49207 -1.26391 0.95039 0.08733
in kB -32.56750 -32.34005 2.32715 -0.65478 0.49236 0.04524
external pressure = -20.86 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
11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.103E+00 -.333E+00 0.286E+04 0.812E-01 0.352E+00 -.286E+04 0.187E-01 -.147E-01 -.110E+01 -.665E-03 -.187E-03 -.239E-02
0.132E+00 0.936E+00 0.287E+04 -.137E+00 -.880E+00 -.286E+04 0.190E-02 -.476E-01 -.113E+01 0.814E-03 0.344E-03 -.238E-02
0.355E+00 0.701E+00 0.286E+04 -.343E+00 -.665E+00 -.286E+04 -.153E-01 -.319E-01 -.111E+01 0.209E-03 -.142E-03 -.262E-02
0.191E+00 0.440E+00 0.287E+04 -.186E+00 -.431E+00 -.286E+04 -.436E-02 -.544E-02 -.114E+01 0.184E-03 0.111E-04 -.276E-02
0.567E+00 0.146E+00 0.287E+04 -.588E+00 -.127E+00 -.286E+04 0.208E-01 -.150E-01 -.111E+01 0.212E-04 0.582E-03 -.252E-02
0.626E+00 0.807E-01 0.287E+04 -.579E+00 -.104E+00 -.286E+04 -.408E-01 0.231E-01 -.112E+01 0.724E-03 -.104E-03 -.269E-02
0.636E+00 -.254E-02 0.287E+04 -.631E+00 -.189E-01 -.287E+04 -.344E-02 0.228E-01 -.110E+01 0.426E-04 0.103E-03 -.273E-02
0.915E+00 0.139E+00 0.286E+04 -.880E+00 -.138E+00 -.286E+04 -.342E-01 -.154E-02 -.111E+01 -.475E-03 0.720E-05 -.278E-02
0.830E+00 0.118E+00 0.287E+04 -.831E+00 -.112E+00 -.286E+04 -.249E-02 -.338E-02 -.102E+01 -.445E-03 -.181E-03 -.260E-02
0.377E+00 -.728E+00 0.105E+04 -.379E+00 0.710E+00 -.105E+04 0.280E-02 0.641E-02 -.357E+00 0.195E-03 -.205E-03 -.805E-02
-.137E+01 -.277E+00 0.105E+04 0.139E+01 0.281E+00 -.105E+04 -.148E-01 -.477E-02 -.336E+00 0.228E-03 -.523E-03 -.824E-02
-.184E+01 -.143E+01 0.105E+04 0.183E+01 0.144E+01 -.105E+04 0.772E-02 -.124E-01 -.330E+00 -.443E-03 0.265E-03 -.814E-02
0.343E+01 -.615E+00 0.105E+04 -.343E+01 0.602E+00 -.105E+04 0.125E-01 -.317E-02 -.282E+00 -.162E-05 -.392E-03 -.793E-02
-.251E+00 0.212E+01 0.105E+04 0.221E+00 -.210E+01 -.105E+04 0.248E-01 -.209E-01 -.349E+00 -.575E-03 0.151E-04 -.806E-02
0.271E+01 0.320E+01 0.105E+04 -.272E+01 -.317E+01 -.105E+04 -.721E-03 -.133E-01 -.293E+00 -.792E-03 -.967E-04 -.790E-02
0.482E+00 -.252E-01 0.105E+04 -.465E+00 0.607E-01 -.105E+04 -.758E-02 -.353E-01 -.340E+00 -.961E-03 0.285E-03 -.803E-02
0.212E+00 0.605E+00 0.105E+04 -.128E+00 -.552E+00 -.105E+04 -.448E-01 -.359E-01 -.370E+00 -.107E-03 -.770E-03 -.805E-02
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-.530E+00 -.347E+01 0.106E+04 0.534E+00 0.345E+01 -.106E+04 0.492E-03 0.144E-01 -.372E+00 -.300E-03 0.839E-03 -.794E-02
0.750E+00 -.126E+01 0.106E+04 -.775E+00 0.125E+01 -.106E+04 0.914E-02 -.155E-02 -.285E+00 -.247E-03 0.298E-03 -.772E-02
0.186E+01 -.191E+01 0.106E+04 -.187E+01 0.185E+01 -.105E+04 0.823E-02 0.261E-01 -.359E+00 0.548E-03 0.409E-03 -.790E-02
-.265E+01 0.176E+01 0.106E+04 0.265E+01 -.174E+01 -.106E+04 0.174E-01 -.192E-01 -.388E+00 0.854E-03 -.607E-03 -.810E-02
-.221E+00 0.162E+01 0.105E+04 0.214E+00 -.160E+01 -.105E+04 0.944E-02 -.196E-01 -.356E+00 0.106E-02 -.136E-04 -.802E-02
-.418E+00 0.304E+01 0.106E+04 0.345E+00 -.301E+01 -.106E+04 0.456E-01 -.231E-01 -.364E+00 0.430E-04 0.115E-03 -.796E-02
-.131E+00 -.100E+01 0.105E+04 0.145E+00 0.102E+01 -.105E+04 -.788E-02 -.129E-01 -.354E+00 0.481E-03 0.219E-03 -.795E-02
0.121E+01 0.126E+02 -.758E+03 -.143E+01 -.125E+02 0.758E+03 0.229E+00 -.112E+00 0.130E+00 -.605E-03 0.310E-03 -.783E-02
0.111E+02 -.127E+02 -.772E+03 -.111E+02 0.126E+02 0.772E+03 0.260E-02 0.171E+00 0.207E+00 0.205E-03 -.193E-03 -.801E-02
0.160E+02 0.831E+01 -.787E+03 -.158E+02 -.815E+01 0.787E+03 -.271E+00 -.165E+00 0.614E-01 -.381E-04 -.354E-03 -.803E-02
0.650E+01 -.529E+01 -.779E+03 -.648E+01 0.529E+01 0.779E+03 -.226E-01 -.783E-03 0.434E+00 0.458E-03 -.473E-03 -.828E-02
-.245E+01 0.141E+02 -.774E+03 0.250E+01 -.141E+02 0.774E+03 -.487E-01 -.291E-01 0.521E+00 0.127E-03 0.141E-03 -.809E-02
-.675E+00 -.147E+00 -.787E+03 0.695E+00 0.149E+00 0.787E+03 -.149E-01 0.271E-02 0.461E+00 -.240E-03 0.115E-03 -.829E-02
0.408E+01 0.118E+02 -.777E+03 -.407E+01 -.118E+02 0.777E+03 -.370E-02 -.256E-02 0.432E+00 -.870E-03 0.317E-03 -.819E-02
0.486E+01 -.522E+01 -.780E+03 -.482E+01 0.522E+01 0.779E+03 -.463E-01 0.613E-02 0.521E+00 0.746E-03 0.687E-05 -.832E-02
-.106E+02 -.713E+01 -.777E+03 0.106E+02 0.713E+01 0.777E+03 0.612E-02 0.235E-02 0.455E+00 -.176E-03 -.280E-04 -.840E-02
-.133E+02 0.867E+01 -.754E+03 0.133E+02 -.874E+01 0.754E+03 0.651E-03 0.680E-01 0.524E+00 0.154E-03 -.150E-03 -.827E-02
-.692E+01 -.127E+02 -.749E+03 0.690E+01 0.127E+02 0.748E+03 0.185E-01 -.134E-01 0.403E+00 -.487E-03 0.318E-03 -.823E-02
-.293E+01 0.379E+01 -.777E+03 0.295E+01 -.383E+01 0.777E+03 -.312E-01 0.344E-01 0.525E+00 0.500E-03 -.862E-03 -.846E-02
-.515E+01 -.803E+01 -.782E+03 0.515E+01 0.801E+01 0.782E+03 -.303E-02 0.167E-01 0.454E+00 -.731E-03 0.608E-03 -.843E-02
0.221E+01 0.187E+01 -.782E+03 -.225E+01 -.183E+01 0.781E+03 0.387E-01 -.350E-01 0.515E+00 -.253E-03 -.106E-03 -.864E-02
0.904E+00 -.134E+02 -.772E+03 -.970E+00 0.134E+02 0.771E+03 0.643E-01 -.168E-01 0.540E+00 0.230E-03 0.575E-03 -.853E-02
-.389E+01 0.420E+01 -.790E+03 0.388E+01 -.420E+01 0.789E+03 0.117E-01 0.760E-02 0.376E+00 0.999E-03 -.233E-03 -.854E-02
-.382E+02 0.210E+02 -.243E+04 0.387E+02 -.211E+02 0.243E+04 -.522E+00 0.667E-01 0.995E+00 -.656E-03 0.416E-04 -.332E-02
0.457E+01 0.786E+02 -.256E+04 -.438E+01 -.790E+02 0.256E+04 -.194E+00 0.343E+00 0.982E+00 -.564E-03 0.414E-03 -.298E-02
0.586E+02 0.199E+02 -.244E+04 -.587E+02 -.200E+02 0.244E+04 0.101E+00 0.130E+00 0.203E+01 -.155E-03 -.174E-03 -.298E-02
-.316E+02 0.531E+02 -.260E+04 0.316E+02 -.531E+02 0.260E+04 -.993E-03 0.136E-01 0.687E+00 0.234E-03 -.126E-03 -.314E-02
0.106E+02 -.828E+02 -.253E+04 -.104E+02 0.832E+02 0.253E+04 -.187E+00 -.397E+00 0.818E+00 -.186E-03 -.754E-04 -.344E-02
0.491E+01 -.212E+02 -.263E+04 -.492E+01 0.212E+02 0.263E+04 0.137E-01 0.475E-02 0.927E+00 0.534E-03 0.124E-03 -.334E-02
0.426E+02 -.480E+02 -.259E+04 -.428E+02 0.482E+02 0.259E+04 0.139E+00 -.247E+00 0.738E+00 0.473E-03 -.470E-03 -.307E-02
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.387E-02 0.242E-01 0.948E+00 0.715E-04 0.139E-03 -.282E-02
0.323E+02 0.412E+02 -.260E+04 -.325E+02 -.415E+02 0.260E+04 0.193E+00 0.361E+00 0.120E+01 -.117E-03 0.225E-03 -.334E-02
0.362E+02 0.678E+01 -.260E+04 -.366E+02 -.677E+01 0.260E+04 0.382E+00 -.142E-01 0.107E+01 0.648E-03 -.489E-03 -.313E-02
-.628E+01 0.166E+02 -.263E+04 0.626E+01 -.166E+02 0.263E+04 0.946E-02 -.116E-02 0.973E+00 0.446E-03 -.371E-03 -.349E-02
-.531E+02 0.100E+02 -.258E+04 0.531E+02 -.100E+02 0.258E+04 -.458E-01 -.119E-01 0.816E+00 0.173E-03 -.332E-03 -.311E-02
-.556E+01 0.276E+01 -.263E+04 0.555E+01 -.282E+01 0.263E+04 0.275E-04 0.641E-01 0.986E+00 -.409E-03 0.476E-03 -.303E-02
-.441E+02 -.565E+02 -.257E+04 0.441E+02 0.565E+02 0.257E+04 0.886E-02 0.459E-01 0.537E+00 -.444E-03 0.276E-03 -.320E-02
-.764E+00 -.313E+02 -.262E+04 0.797E+00 0.312E+02 0.262E+04 -.316E-01 0.281E-01 0.959E+00 -.196E-03 0.413E-03 -.350E-02
-.105E+02 -.208E+02 -.262E+04 0.104E+02 0.208E+02 0.262E+04 0.353E-01 0.397E-03 0.979E+00 0.159E-03 -.474E-04 -.293E-02
-.472E+02 0.902E+02 -.274E+03 0.512E+02 -.974E+02 0.272E+03 -.393E+01 0.712E+01 0.136E+01 -.114E-04 -.649E-04 0.198E-03
-.472E+02 -.659E+02 -.251E+03 0.510E+02 0.716E+02 0.246E+03 -.372E+01 -.563E+01 0.417E+01 -.212E-04 0.119E-04 0.150E-03
-.347E+02 0.878E+00 -.315E+03 0.411E+02 -.561E+00 0.316E+03 -.673E+01 -.356E+00 -.179E+01 -.553E-04 -.258E-04 0.142E-03
0.544E+02 -.781E+02 -.326E+03 -.582E+02 0.855E+02 0.328E+03 0.369E+01 -.726E+01 -.166E+01 -.457E-04 -.754E-05 0.180E-03
0.435E+01 0.285E+02 -.169E+04 -.349E+02 -.221E+02 0.171E+04 0.302E+02 -.640E+01 -.240E+02 -.218E-03 -.104E-03 0.111E-02
0.140E+03 0.632E+02 -.187E+04 -.157E+03 -.101E+03 0.186E+04 0.168E+02 0.373E+02 0.503E+01 -.282E-03 -.192E-03 0.680E-03
-.327E+03 0.332E+02 -.143E+04 0.378E+03 -.360E+02 0.142E+04 -.495E+02 0.314E+01 0.904E+01 0.282E-03 -.108E-03 0.215E-02
0.145E+03 -.250E+03 -.143E+04 -.170E+03 0.295E+03 0.144E+04 0.243E+02 -.426E+02 -.177E+02 -.133E-03 0.232E-03 0.224E-02
0.944E+02 0.184E+03 -.145E+04 -.991E+02 -.192E+03 0.146E+04 0.474E+01 0.562E+01 -.226E+01 0.193E-04 -.147E-03 0.211E-02
-----------------------------------------------------------------------------------------------
-.158E+02 0.897E+01 0.291E+02 0.853E-13 0.483E-12 -.136E-10 0.158E+02 -.897E+01 -.287E+02 -.439E-03 -.395E-03 -.343E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08480 6.40077 29.04191 -0.005345 0.005377 -0.090290
9.69935 8.80041 29.04175 -0.001121 -0.002904 -0.093334
8.31388 6.40079 29.04181 0.004074 0.006426 -0.089925
6.92753 8.80104 29.03972 -0.002264 0.003619 -0.113533
12.47065 3.99976 29.04302 -0.001844 -0.000526 -0.076788
11.08416 1.59938 29.04012 -0.006930 0.001325 -0.108415
9.69933 3.99973 29.04002 -0.000452 -0.002489 -0.110455
2.76962 1.59968 29.04287 -0.003730 0.003841 -0.082263
15.24261 8.80199 29.04025 -0.001838 0.008811 -0.105186
13.85662 6.40110 29.04255 -0.003201 0.004214 -0.077058
12.47112 8.80097 29.04025 0.001062 0.003800 -0.106527
5.54184 6.40105 29.04224 -0.000162 0.005600 -0.079611
8.31448 1.59918 29.04008 0.006161 -0.000707 -0.109197
6.92816 3.99986 29.04231 0.002074 0.001424 -0.081789
5.54215 1.59920 29.04273 0.000218 -0.000757 -0.079542
4.15568 4.00000 29.04172 -0.003991 0.001857 -0.087281
12.47086 7.19892 2.27232 0.001327 -0.012459 0.036881
11.08621 4.80034 2.27189 0.009496 -0.001705 0.033039
9.69960 7.19988 2.27488 0.003127 -0.005161 0.062491
2.77269 4.79764 2.27948 0.016396 -0.016554 0.095327
11.08423 9.60035 2.27213 -0.005801 -0.003674 0.034109
4.15484 2.40211 2.27855 -0.007206 0.012003 0.086746
8.31475 9.60090 2.27132 0.008712 0.000539 0.026876
1.38935 2.40205 2.27613 0.039097 0.017237 0.063687
8.31402 4.80065 2.27087 0.001907 0.000083 0.027654
6.92847 7.20038 2.27127 0.004478 -0.003029 0.035253
5.53903 4.79828 2.27630 -0.015269 -0.013245 0.070537
4.15585 7.19630 2.27311 -0.000344 -0.033969 0.046088
9.70081 2.39824 2.27172 0.011779 -0.006801 0.033138
13.85779 9.60143 2.27160 0.003773 0.000874 0.030322
6.92412 2.40080 2.27303 -0.027530 0.010145 0.041676
11.08552 0.00025 2.27065 0.007140 0.004111 0.021806
5.53187 3.19747 4.53846 0.006319 0.002172 0.050532
4.15824 5.58854 4.54429 0.003958 0.005656 0.059238
2.78346 3.20154 4.55479 -0.007768 -0.005162 0.052476
12.47159 5.59599 4.52741 -0.002306 0.000304 0.052364
6.93364 0.79611 4.52040 0.001497 0.002705 0.041672
11.08994 7.99579 4.52422 0.004421 0.004925 0.039127
4.15721 0.79063 4.52517 -0.001026 -0.000580 0.050856
13.86225 7.99682 4.51909 0.001304 0.002352 0.039892
9.70107 5.59207 4.52728 -0.002540 -0.006284 0.042614
8.31996 3.18852 4.51367 -0.001836 -0.001891 0.032091
6.93224 5.59957 4.52004 0.002376 0.000611 0.041421
11.09024 3.19240 4.52052 -0.002293 -0.001796 0.045627
8.31374 7.99571 4.52534 -0.006539 0.002121 0.040680
1.38424 0.79701 4.51970 -0.001233 0.000205 0.041278
5.54017 7.99977 4.51642 -0.000672 0.001052 0.038831
9.70209 0.79427 4.53016 0.002047 0.002236 0.034173
6.95498 3.98587 6.77937 -0.013325 0.000809 -0.001646
5.55406 1.56594 6.81511 -0.003042 0.004177 0.009000
4.15717 3.98142 6.88222 -0.009589 0.004790 -0.049329
8.32088 1.58491 6.83455 0.000150 -0.003345 0.002656
5.55695 6.40780 6.81185 -0.009307 -0.009336 0.013209
15.24664 8.79131 6.82690 0.001221 0.003793 -0.003003
13.84948 6.40442 6.82051 0.004907 -0.005629 0.002676
12.47666 8.78755 6.82442 -0.002581 0.001974 -0.004221
2.76470 1.56685 6.81852 0.003175 0.007917 0.009241
12.45324 3.99033 6.82174 0.004858 -0.000906 0.003437
11.08697 1.58689 6.82731 -0.004138 -0.001099 0.001650
9.70590 3.98783 6.82939 0.005893 0.003247 -0.000594
9.70314 8.78220 6.82569 -0.004646 -0.000446 -0.004046
8.32103 6.39001 6.83858 0.000610 0.002843 0.010928
6.93120 8.78785 6.82335 0.000522 -0.002021 -0.005297
11.08494 6.39044 6.82813 -0.003352 -0.001241 -0.004745
7.24784 3.38920 9.58550 0.103928 -0.039464 -0.113402
7.24450 4.91183 9.22801 0.077470 0.020366 -0.208287
5.18479 4.14998 9.38182 -0.295079 -0.036877 -0.171554
3.79984 4.93044 9.32007 -0.091391 0.075540 0.029905
6.76854 4.22656 9.75647 -0.330807 0.047735 -0.810365
4.20931 4.06650 9.12199 0.107805 -0.057216 0.082442
8.48315 4.47693 11.75228 1.270038 0.330097 0.066126
6.46261 5.70230 12.45896 -0.900196 2.401735 0.493418
7.07437 4.51587 12.00796 0.057373 -2.743372 0.694497
-----------------------------------------------------------------------------------
total drift: 0.000176 0.000276 0.000591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2776746270 eV
energy without entropy= -455.2794599442 energy(sigma->0) = -455.27826973
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.203 7.794
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.203 7.794
4 0.376 0.215 7.204 7.794
5 0.375 0.215 7.203 7.794
6 0.376 0.215 7.205 7.795
7 0.375 0.215 7.203 7.794
8 0.375 0.215 7.203 7.794
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.794
11 0.375 0.215 7.204 7.794
12 0.375 0.215 7.203 7.794
13 0.375 0.215 7.205 7.795
14 0.376 0.215 7.203 7.794
15 0.375 0.215 7.203 7.794
16 0.376 0.214 7.203 7.794
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.199 7.840
19 0.366 0.275 7.198 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.839
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.840
26 0.367 0.275 7.198 7.840
27 0.366 0.275 7.198 7.838
28 0.365 0.274 7.201 7.841
29 0.367 0.276 7.196 7.838
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.842
32 0.366 0.275 7.197 7.838
33 0.366 0.275 7.197 7.838
34 0.365 0.273 7.197 7.836
35 0.366 0.274 7.194 7.834
36 0.366 0.273 7.198 7.837
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.836
39 0.366 0.274 7.198 7.838
40 0.366 0.273 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.274 7.198 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.378 0.224 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.168 7.761
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.213 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.792
62 0.377 0.217 7.204 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.154 0.617 0.351 2.122
66 1.142 0.624 0.344 2.111
67 1.127 0.713 0.329 2.169
68 1.171 0.626 0.351 2.148
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.782
72 0.154 0.630 0.000 0.784
73 0.520 0.705 0.128 1.353
--------------------------------------------------
tot 29.43 21.52 462.35 513.30
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): 6293.291
User time (sec): 5171.010
System time (sec): 1122.281
Elapsed time (sec): 6304.874
Maximum memory used (kb): 215860.
Average memory used (kb): N/A
Minor page faults: 199791
Major page faults: 0
Voluntary context switches: 3035