iterations/neb3_max1_image02_iter18_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.14 09:00:00
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 14 2.77 12 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 35 2.78 5 2.78 10 2.78
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.77 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 36 2.77 27 2.77 43 2.77 20 2.77 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 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 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 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 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
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 2.80 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 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 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.404-
72 0.284 0.595 0.430-
73 0.400 0.472 0.411-
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666649500 0.666694930 0.999800990
0.416677850 0.916665510 0.999799120
0.416679080 0.666694070 0.999803610
0.166666760 0.916685520 0.999772220
0.916652580 0.416663320 0.999804620
0.916627460 0.166651590 0.999769100
0.666672590 0.416670800 0.999773560
0.166652560 0.166670000 0.999802560
0.916635120 0.916745920 0.999777160
0.916639360 0.666725690 0.999804610
0.666670550 0.916688840 0.999775180
0.166659380 0.666717500 0.999807370
0.666735440 0.166651920 0.999771280
0.416707640 0.416671820 0.999806130
0.416711940 0.166655070 0.999804650
0.166667530 0.416682000 0.999784730
0.750028970 0.749926980 0.078069280
0.750031800 0.500031010 0.078062570
0.500027480 0.749976710 0.078115260
0.000199450 0.499869570 0.078186340
0.499970250 0.999984190 0.078064040
0.249879930 0.250148900 0.078166930
0.250057720 0.000004990 0.078052760
0.000168960 0.250128660 0.078125090
0.500003160 0.500049670 0.078053370
0.250053220 0.749992950 0.078058970
0.249914980 0.499902140 0.078145930
0.000118460 0.749771010 0.078092300
0.750107920 0.249913510 0.078059390
0.750035000 0.000039050 0.078060920
0.499808770 0.250072030 0.078085820
0.999977720 0.000049050 0.078048750
0.332594040 0.333088890 0.156125180
0.084188550 0.582040790 0.156332110
0.084448880 0.333478210 0.156616160
0.833615180 0.582900780 0.155714990
0.584087000 0.082950760 0.155488120
0.584013110 0.832803310 0.155630000
0.333935880 0.082394590 0.155629490
0.834033360 0.832902030 0.155457520
0.583893710 0.582518820 0.155748200
0.584523710 0.332152370 0.155276300
0.333796480 0.583243660 0.155504380
0.834178230 0.332556860 0.155481780
0.333659190 0.832781620 0.155678770
0.083477510 0.083046470 0.155460980
0.083272290 0.833197960 0.155380820
0.833864800 0.082758400 0.155845590
0.419946320 0.415163670 0.233433500
0.419666380 0.163030730 0.234516470
0.167866670 0.414664190 0.236891600
0.668176880 0.165065320 0.235211920
0.167695830 0.667434250 0.234457150
0.917557880 0.915603240 0.234972690
0.915820910 0.667049430 0.234737720
0.667922320 0.915238970 0.234875490
0.167939910 0.163150540 0.234606440
0.915569540 0.415636700 0.234742380
0.917547700 0.165318940 0.234961140
0.667994380 0.415351500 0.235039270
0.418037270 0.914684640 0.234916700
0.417933920 0.665606740 0.235344540
0.167687230 0.915284950 0.234851730
0.667208110 0.665599160 0.235003920
0.475289080 0.352395270 0.330718470
0.396342510 0.510113580 0.318090800
0.251560160 0.431257300 0.323184560
0.085989290 0.511038010 0.320855170
0.389886510 0.440407900 0.337277950
0.169060070 0.421972660 0.313853450
0.531668180 0.466043610 0.403984090
0.283553600 0.595427900 0.430326440
0.399572510 0.472169740 0.411452760
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66664950 0.66669493 0.99980099
0.41667785 0.91666551 0.99979912
0.41667908 0.66669407 0.99980361
0.16666676 0.91668552 0.99977222
0.91665258 0.41666332 0.99980462
0.91662746 0.16665159 0.99976910
0.66667259 0.41667080 0.99977356
0.16665256 0.16667000 0.99980256
0.91663512 0.91674592 0.99977716
0.91663936 0.66672569 0.99980461
0.66667055 0.91668884 0.99977518
0.16665938 0.66671750 0.99980737
0.66673544 0.16665192 0.99977128
0.41670764 0.41667182 0.99980613
0.41671194 0.16665507 0.99980465
0.16666753 0.41668200 0.99978473
0.75002897 0.74992698 0.07806928
0.75003180 0.50003101 0.07806257
0.50002748 0.74997671 0.07811526
0.00019945 0.49986957 0.07818634
0.49997025 0.99998419 0.07806404
0.24987993 0.25014890 0.07816693
0.25005772 0.00000499 0.07805276
0.00016896 0.25012866 0.07812509
0.50000316 0.50004967 0.07805337
0.25005322 0.74999295 0.07805897
0.24991498 0.49990214 0.07814593
0.00011846 0.74977101 0.07809230
0.75010792 0.24991351 0.07805939
0.75003500 0.00003905 0.07806092
0.49980877 0.25007203 0.07808582
0.99997772 0.00004905 0.07804875
0.33259404 0.33308889 0.15612518
0.08418855 0.58204079 0.15633211
0.08444888 0.33347821 0.15661616
0.83361518 0.58290078 0.15571499
0.58408700 0.08295076 0.15548812
0.58401311 0.83280331 0.15563000
0.33393588 0.08239459 0.15562949
0.83403336 0.83290203 0.15545752
0.58389371 0.58251882 0.15574820
0.58452371 0.33215237 0.15527630
0.33379648 0.58324366 0.15550438
0.83417823 0.33255686 0.15548178
0.33365919 0.83278162 0.15567877
0.08347751 0.08304647 0.15546098
0.08327229 0.83319796 0.15538082
0.83386480 0.08275840 0.15584559
0.41994632 0.41516367 0.23343350
0.41966638 0.16303073 0.23451647
0.16786667 0.41466419 0.23689160
0.66817688 0.16506532 0.23521192
0.16769583 0.66743425 0.23445715
0.91755788 0.91560324 0.23497269
0.91582091 0.66704943 0.23473772
0.66792232 0.91523897 0.23487549
0.16793991 0.16315054 0.23460644
0.91556954 0.41563670 0.23474238
0.91754770 0.16531894 0.23496114
0.66799438 0.41535150 0.23503927
0.41803727 0.91468464 0.23491670
0.41793392 0.66560674 0.23534454
0.16768723 0.91528495 0.23485173
0.66720811 0.66559916 0.23500392
0.47528908 0.35239527 0.33071847
0.39634251 0.51011358 0.31809080
0.25156016 0.43125730 0.32318456
0.08598929 0.51103801 0.32085517
0.38988651 0.44040790 0.33727795
0.16906007 0.42197266 0.31385345
0.53166818 0.46604361 0.40398409
0.28355360 0.59542790 0.43032644
0.39957251 0.47216974 0.41145276
position of ions in cartesian coordinates (Angst):
11.08686635 6.40129607 29.04662829
9.70115508 8.80139786 29.04657396
8.31546453 6.40128781 29.04670441
6.92941805 8.80158998 29.04579245
12.47258777 4.00060830 29.04673375
11.08638174 1.60011142 29.04570181
9.70112608 4.00068012 29.04583138
2.77158708 1.60028818 29.04667390
15.24457708 8.80216992 29.04593597
13.85864945 6.40159141 29.04673346
12.47292847 8.80162186 29.04587845
5.54365101 6.40151278 29.04681364
8.31585574 1.60011458 29.04576514
6.92979533 4.00068992 29.04677762
5.54388766 1.60014483 29.04673462
4.15768207 4.00078766 29.04615590
12.47267890 7.20045168 2.26810073
11.08742447 4.80106627 2.26790579
9.70121306 7.20092917 2.26943656
2.77321325 4.79951620 2.27150161
11.08648252 9.60138525 2.26794850
4.15708172 2.40181393 2.27093770
2.77239260 0.00004791 2.26762079
1.38844896 2.40161960 2.26972215
8.31548538 4.80124543 2.26763851
6.92986346 7.20108510 2.26780120
5.54196491 4.79982892 2.27032760
4.15763146 7.19895413 2.26876952
9.70175455 2.39955383 2.26781340
8.31577951 0.00037494 2.26785785
6.92759165 2.40107586 2.26858126
11.08692489 0.00047096 2.26750429
5.53389847 3.19816532 4.53581274
4.15990405 5.58848621 4.54182456
2.78489607 3.20190339 4.55007689
12.47348947 5.59674344 4.52389573
6.93554755 0.79645480 4.51730461
11.09149846 7.99619184 4.52142657
4.15906400 0.79111471 4.52141175
13.86399522 7.99713970 4.51641561
9.70273513 5.59307603 4.52486056
8.32182598 3.18917329 4.51115073
6.93395026 5.60003561 4.51777701
11.09196294 3.19305701 4.51712042
8.31572934 7.99598358 4.52284346
1.38587076 0.79737376 4.51651613
5.54202278 7.99998108 4.51418729
9.70374270 0.79460784 4.52768998
6.95734190 3.98620936 6.78180575
5.55655189 1.56534559 6.81326864
4.15979119 3.98141358 6.88227189
8.32304160 1.58488079 6.83347314
5.55911529 6.40839468 6.81154525
15.24847324 8.79119843 6.82652293
13.85137001 6.40469982 6.81969649
12.47876944 8.78770088 6.82369904
2.76634985 1.56649595 6.81588249
12.45488920 3.99075117 6.81983187
11.08919687 1.58731593 6.82618738
9.70846716 3.98801282 6.82845724
9.70524598 8.78237846 6.82489629
8.32334926 6.39084777 6.83732607
6.93296791 8.78814236 6.82300875
11.08698526 6.39077500 6.82743024
7.22296806 3.38353624 9.60816859
7.22199890 4.89787444 9.24130434
5.17967562 4.14073294 9.38929035
3.78626832 4.90675039 9.32161595
6.76401192 4.22859277 9.79873729
4.21353643 4.05158613 9.11819911
8.47804139 4.47473499 11.73671142
6.44445520 5.71702304 12.50202017
7.04746981 4.53355525 11.95369428
--------------------------------------------------------------------------------------------------------
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) : 0.4221737E+04 (-0.2538619E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.336149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792768
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400353.66608406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29694826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00090893
eigenvalues EBANDS = 2457.87094615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.73714248 eV
energy without entropy = 4221.73623355 energy(sigma->0) = 4221.73683950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4326404E+04 (-0.3929271E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.336149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792768
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400353.66608406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29694826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00248015
eigenvalues EBANDS = -1868.52965515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.66684791 eV
energy without entropy = -104.66436776 energy(sigma->0) = -104.66602119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3217126E+03 (-0.3012400E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.336149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792768
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400353.66608406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29694826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00998893
eigenvalues EBANDS = -2190.25467540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.37939908 eV
energy without entropy = -426.38938801 energy(sigma->0) = -426.38272872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8502751E+01 (-0.8346448E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.336149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792768
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400353.66608406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29694826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01557699
eigenvalues EBANDS = -2198.76301493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88215054 eV
energy without entropy = -434.89772754 energy(sigma->0) = -434.88734287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.2882917E+00 (-0.2875910E+00)
number of electron 674.0000014 magnetization 69.8837948
augmentation part 188.3784248 magnetization 53.6091832
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.336149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10118E+02 rms(broyden)= 0.10118E+02
rms(prec ) = 0.10191E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792768
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400353.66608406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29694826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01569449
eigenvalues EBANDS = -2199.05142413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.17044225 eV
energy without entropy = -435.18613674 energy(sigma->0) = -435.17567374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4625187E+02 (-0.1071764E+02)
number of electron 674.0000015 magnetization 67.0627617
augmentation part 199.4938898 magnetization 51.3089125
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.888113 electrons x Angstroem
Tr[quadrupol] -14390.262279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023075 eV
added-field ion interaction 18.738594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73107E+01 rms(broyden)= 0.73101E+01
rms(prec ) = 0.78515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.36769887
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399503.39636735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.56197006
PAW double counting = 52201.24423894 -50493.44867928
entropy T*S EENTRO = 0.01218090
eigenvalues EBANDS = -2936.99418885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91857489 eV
energy without entropy = -388.93075579 energy(sigma->0) = -388.92263519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.4446939E+03 (-0.4797760E+02)
number of electron 674.0000013 magnetization 65.5105172
augmentation part 180.8774506 magnetization 44.6014061
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -6.782834 electrons x Angstroem
Tr[quadrupol] -14395.994977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.345956 eV
added-field ion interaction -385.963362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15302E+02 rms(broyden)= 0.15301E+02
rms(prec ) = 0.20625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
1.0666 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 966.34286201
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400361.30231304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95839262
PAW double counting = 56166.82185137 -54492.19824919
entropy T*S EENTRO = 0.00434951
eigenvalues EBANDS = -2077.97395468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -833.61248959 eV
energy without entropy = -833.61683909 energy(sigma->0) = -833.61393942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) : 0.3344283E+03 (-0.1214430E+02)
number of electron 674.0000015 magnetization 62.6924417
augmentation part 195.6079556 magnetization 50.4615694
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.375182 electrons x Angstroem
Tr[quadrupol] -14405.994168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.165045 eV
added-field ion interaction 113.894871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92421E+01 rms(broyden)= 0.92417E+01
rms(prec ) = 0.10393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
1.4035 0.3308 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1467.38200543
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400071.83611078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.65554041
PAW double counting = 58179.82306910 -56530.30755073
entropy T*S EENTRO = -0.00971821
eigenvalues EBANDS = -2508.62600829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.18420126 eV
energy without entropy = -499.17448305 energy(sigma->0) = -499.18096185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.8401852E+02 (-0.6753251E+01)
number of electron 674.0000015 magnetization 60.2438848
augmentation part 200.5493273 magnetization 48.5284259
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.210166 electrons x Angstroem
Tr[quadrupol] -14382.434207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001292 eV
added-field ion interaction -6.942610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56891E+01 rms(broyden)= 0.56889E+01
rms(prec ) = 0.75004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
1.6742 0.6502 0.3793 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.70827721
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399436.29543012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23562544
PAW double counting = 60948.11777472 -59328.47222890
entropy T*S EENTRO = -0.01004931
eigenvalues EBANDS = -2914.18422171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16568086 eV
energy without entropy = -415.15563155 energy(sigma->0) = -415.16233109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) : 0.1389250E+02 (-0.4461184E+01)
number of electron 674.0000015 magnetization 58.4999191
augmentation part 199.6109819 magnetization 44.3859886
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.751743 electrons x Angstroem
Tr[quadrupol] -14413.601472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.221526 eV
added-field ion interaction -66.270142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47438E+01 rms(broyden)= 0.47434E+01
rms(prec ) = 0.68181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
1.8146 0.6450 0.4922 0.3510 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.16051223
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400148.36569300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43545027
PAW double counting = 61385.21230560 -59757.70573631
entropy T*S EENTRO = -0.00492790
eigenvalues EBANDS = -2136.73965861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.27317589 eV
energy without entropy = -401.26824799 energy(sigma->0) = -401.27153326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.1831993E+02 (-0.2375432E+01)
number of electron 674.0000015 magnetization 56.8584055
augmentation part 199.3555294 magnetization 39.9011550
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.389029 electrons x Angstroem
Tr[quadrupol] -14426.234088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056446 eV
added-field ion interaction -54.173723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41778E+01 rms(broyden)= 0.41775E+01
rms(prec ) = 0.51007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
2.0943 0.6704 0.4271 0.4271 0.1265 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.42201151
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400414.28401712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.56141305
PAW double counting = 61904.92563051 -60278.94006747
entropy T*S EENTRO = -0.01624060
eigenvalues EBANDS = -1866.35654490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95324322 eV
energy without entropy = -382.93700262 energy(sigma->0) = -382.94782968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.1009843E+02 (-0.7532334E+00)
number of electron 674.0000015 magnetization 55.7997117
augmentation part 200.4380986 magnetization 39.3597350
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.524454 electrons x Angstroem
Tr[quadrupol] -14417.492385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008047 eV
added-field ion interaction -25.148648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26121E+01 rms(broyden)= 0.26113E+01
rms(prec ) = 0.32465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
2.0814 0.5537 0.5537 0.4401 0.4401 0.1259 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.49548511
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400206.47643977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26010042
PAW double counting = 62678.24557706 -61061.32175982
entropy T*S EENTRO = 0.00150423
eigenvalues EBANDS = -2081.79384783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.85480880 eV
energy without entropy = -372.85631303 energy(sigma->0) = -372.85531021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) :-0.9440090E+00 (-0.3755549E+00)
number of electron 674.0000015 magnetization 55.0976221
augmentation part 200.7922669 magnetization 39.2821840
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.045796 electrons x Angstroem
Tr[quadrupol] -14410.956070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.786104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21138E+01 rms(broyden)= 0.21137E+01
rms(prec ) = 0.25746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
2.0781 0.5464 0.5464 0.4867 0.4867 0.1261 0.3219 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86601472
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -400047.37330527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27111687
PAW double counting = 62605.56133395 -60988.93514616
entropy T*S EENTRO = -0.00195459
eigenvalues EBANDS = -2262.92144909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.79881776 eV
energy without entropy = -373.79686317 energy(sigma->0) = -373.79816623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.3559286E+00 (-0.1340009E+00)
number of electron 674.0000015 magnetization 53.6260143
augmentation part 200.8613283 magnetization 37.6068165
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.113802 electrons x Angstroem
Tr[quadrupol] -14406.881523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction 3.759328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13344E+01 rms(broyden)= 0.13343E+01
rms(prec ) = 0.14857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.0970 0.8045 0.8045 0.4608 0.4608 0.4736 0.1260 0.2534 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41112906
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399965.79992510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.68203315
PAW double counting = 62574.02915545 -60957.22178970
entropy T*S EENTRO = -0.01172684
eigenvalues EBANDS = -2348.26633704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.44288920 eV
energy without entropy = -373.43116236 energy(sigma->0) = -373.43898025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.4874917E+01 (-0.1486244E+00)
number of electron 674.0000015 magnetization 51.3971810
augmentation part 201.0423430 magnetization 35.5643474
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.371650 electrons x Angstroem
Tr[quadrupol] -14400.530864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004041 eV
added-field ion interaction 12.277035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12261E+01 rms(broyden)= 0.12260E+01
rms(prec ) = 0.13439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
2.0814 1.0246 1.0246 0.5254 0.5254 0.3560 0.3560 0.1260 0.2535 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.92517369
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399839.23369167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96479619
PAW double counting = 62605.97598349 -60989.43040887
entropy T*S EENTRO = -0.00459329
eigenvalues EBANDS = -2484.24963714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31780579 eV
energy without entropy = -378.31321250 energy(sigma->0) = -378.31627469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.5415448E+01 (-0.1506007E+00)
number of electron 674.0000015 magnetization 48.5196933
augmentation part 201.0289217 magnetization 33.1677216
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.747973 electrons x Angstroem
Tr[quadrupol] -14396.811755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016367 eV
added-field ion interaction 44.793568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12430E+01 rms(broyden)= 0.12430E+01
rms(prec ) = 0.14823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
1.8496 1.2378 1.2378 0.6482 0.6482 0.4304 0.4304 0.1260 0.2758 0.2758
0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.42938039
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399758.90124721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.80017384
PAW double counting = 62599.56637441 -60981.79603547
entropy T*S EENTRO = -0.01641185
eigenvalues EBANDS = -2600.55006020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73325428 eV
energy without entropy = -383.71684243 energy(sigma->0) = -383.72778366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.5546402E+01 (-0.2263075E+00)
number of electron 674.0000015 magnetization 47.0541426
augmentation part 200.8081376 magnetization 32.3574637
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.001199 electrons x Angstroem
Tr[quadrupol] -14395.937801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029326 eV
added-field ion interaction 68.920061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10597E+01 rms(broyden)= 0.10594E+01
rms(prec ) = 0.11472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
1.8529 1.8529 0.6562 0.6562 0.7070 0.7070 0.3643 0.3643 0.1260 0.2616
0.2266 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.54291481
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399742.98217304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.56800578
PAW double counting = 62531.29034379 -60910.77331500
entropy T*S EENTRO = 0.00003912
eigenvalues EBANDS = -2645.66004373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.27965646 eV
energy without entropy = -389.27969558 energy(sigma->0) = -389.27966950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.8708059E+00 (-0.4593493E-01)
number of electron 674.0000015 magnetization 46.3783673
augmentation part 200.7415194 magnetization 31.7675321
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.082557 electrons x Angstroem
Tr[quadrupol] -14395.212996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034285 eV
added-field ion interaction 51.910818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83291E+00 rms(broyden)= 0.83270E+00
rms(prec ) = 0.87359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
1.8965 1.8965 0.6486 0.6486 0.6917 0.6917 0.3415 0.3415 0.1260 0.2831
0.2685 0.2685 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.52871217
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399753.60015910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.98597518
PAW double counting = 62516.70223531 -60895.60370558
entropy T*S EENTRO = -0.00793343
eigenvalues EBANDS = -2618.89015874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.15046238 eV
energy without entropy = -390.14252894 energy(sigma->0) = -390.14781790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10110
total energy-change (2. order) :-0.1111558E+01 (-0.1551670E-01)
number of electron 674.0000015 magnetization 43.4043900
augmentation part 200.5073745 magnetization 29.1854484
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.022985 electrons x Angstroem
Tr[quadrupol] -14396.132475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030616 eV
added-field ion interaction 67.367517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66260E+00 rms(broyden)= 0.66197E+00
rms(prec ) = 0.69878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
2.0104 2.0104 0.7053 0.7053 0.7162 0.7162 0.4681 0.4681 0.4076 0.1260
0.2551 0.2551 0.1948 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.98908137
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399760.99374245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.82157353
PAW double counting = 62518.98943543 -60898.19180317
entropy T*S EENTRO = -0.00860066
eigenvalues EBANDS = -2626.60253655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.26202068 eV
energy without entropy = -391.25342002 energy(sigma->0) = -391.25915379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11994
total energy-change (2. order) :-0.4560137E+01 (-0.8091048E-01)
number of electron 674.0000015 magnetization 38.2130806
augmentation part 200.4982302 magnetization 25.0167707
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.059382 electrons x Angstroem
Tr[quadrupol] -14394.994457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032833 eV
added-field ion interaction 69.764431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67618E+00 rms(broyden)= 0.67613E+00
rms(prec ) = 0.76865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
2.2698 2.2698 0.9845 0.9845 0.7738 0.6134 0.6134 0.4799 0.3817 0.3817
0.1260 0.2734 0.2734 0.2340 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.38377718
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399743.93226404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.33253179
PAW double counting = 62530.64549958 -60910.14562373
entropy T*S EENTRO = -0.01299681
eigenvalues EBANDS = -2646.82765338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.82215759 eV
energy without entropy = -395.80916078 energy(sigma->0) = -395.81782532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13180
total energy-change (2. order) :-0.5039716E+01 (-0.2061109E+00)
number of electron 674.0000015 magnetization 34.6446285
augmentation part 200.4015146 magnetization 23.3273269
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.015929 electrons x Angstroem
Tr[quadrupol] -14394.934190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030195 eV
added-field ion interaction 60.840510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62169E+00 rms(broyden)= 0.62167E+00
rms(prec ) = 0.70203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7535
2.5354 2.5354 1.1203 1.1203 0.6093 0.6093 0.6317 0.6317 0.3951 0.3951
0.3950 0.1260 0.2624 0.2624 0.2328 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.46249440
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399755.38070434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.81845777
PAW double counting = 62425.92768374 -60804.65804035
entropy T*S EENTRO = -0.01495377
eigenvalues EBANDS = -2628.75138293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.86187366 eV
energy without entropy = -400.84691989 energy(sigma->0) = -400.85688907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12559
total energy-change (2. order) :-0.3072394E+01 (-0.9384558E-01)
number of electron 674.0000015 magnetization 29.6018918
augmentation part 200.2522445 magnetization 19.5622014
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.934615 electrons x Angstroem
Tr[quadrupol] -14395.192739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025555 eV
added-field ion interaction 47.605265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62373E+00 rms(broyden)= 0.62372E+00
rms(prec ) = 0.71302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8118
3.8125 2.2788 1.2624 1.2624 0.6305 0.6305 0.6957 0.6957 0.4005 0.4005
0.4351 0.1260 0.2620 0.2620 0.1939 0.2262 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.23188983
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399771.61185481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.72111275
PAW double counting = 62355.88193638 -60733.98262640
entropy T*S EENTRO = -0.01560167
eigenvalues EBANDS = -2600.89369580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.93426791 eV
energy without entropy = -403.91866625 energy(sigma->0) = -403.92906736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13103
total energy-change (2. order) :-0.3656787E+01 (-0.1515313E+00)
number of electron 674.0000015 magnetization 25.1390420
augmentation part 200.0688469 magnetization 16.9686280
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.762774 electrons x Angstroem
Tr[quadrupol] -14396.312448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017022 eV
added-field ion interaction 36.576587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64726E+00 rms(broyden)= 0.64725E+00
rms(prec ) = 0.77696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
4.6369 2.3104 1.3579 1.3579 0.6538 0.6538 0.6858 0.6858 0.4916 0.3945
0.3945 0.1260 0.3335 0.2801 0.2801 0.2357 0.1939 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.21174479
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399798.61083292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.26069139
PAW double counting = 62262.88967707 -60640.26886786
entropy T*S EENTRO = -0.02381857
eigenvalues EBANDS = -2564.78422046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.59105476 eV
energy without entropy = -407.56723618 energy(sigma->0) = -407.58311523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12684
total energy-change (2. order) :-0.2487300E+01 (-0.1031262E+00)
number of electron 674.0000015 magnetization 23.1559224
augmentation part 199.9480817 magnetization 16.9578566
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.606245 electrons x Angstroem
Tr[quadrupol] -14399.203653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010752 eV
added-field ion interaction 50.776427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65995E+00 rms(broyden)= 0.65994E+00
rms(prec ) = 0.79757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8141
4.6966 2.3288 1.3735 1.3735 0.6603 0.6603 0.6817 0.6817 0.4936 0.3933
0.3933 0.1260 0.3279 0.2850 0.2850 0.2363 0.1939 0.1911 0.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.41785415
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399832.41460259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46388263
PAW double counting = 62177.48295192 -60554.50021959
entropy T*S EENTRO = -0.02126173
eigenvalues EBANDS = -2546.24153142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07835481 eV
energy without entropy = -410.05709308 energy(sigma->0) = -410.07126757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.8207522E+00 (-0.1928543E-01)
number of electron 674.0000015 magnetization 23.4086423
augmentation part 199.9070891 magnetization 18.1259551
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.528264 electrons x Angstroem
Tr[quadrupol] -14400.768772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008164 eV
added-field ion interaction 53.702005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61599E+00 rms(broyden)= 0.61599E+00
rms(prec ) = 0.73156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8074
4.6779 2.3109 1.3528 1.3528 0.5165 0.6581 0.6581 0.6944 0.6944 0.5451
0.3899 0.3899 0.3768 0.1260 0.2733 0.2733 0.2493 0.2295 0.1938 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.34602054
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399852.19386164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79256483
PAW double counting = 62135.89538320 -60512.81055893
entropy T*S EENTRO = -0.01956241
eigenvalues EBANDS = -2529.64366443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89910702 eV
energy without entropy = -410.87954461 energy(sigma->0) = -410.89258622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.2111930E-01 (-0.1170060E-02)
number of electron 674.0000015 magnetization 22.5692489
augmentation part 199.9105788 magnetization 17.1749711
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.563606 electrons x Angstroem
Tr[quadrupol] -14400.863765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009293 eV
added-field ion interaction 62.339515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60349E+00 rms(broyden)= 0.60349E+00
rms(prec ) = 0.71075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
4.7038 2.3103 1.3564 1.3564 0.6574 0.6574 0.6900 0.6900 0.5432 0.3024
0.3024 0.3902 0.3902 0.3754 0.1260 0.2710 0.2710 0.2560 0.2314 0.1938
0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.98240166
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399850.07216615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73832254
PAW double counting = 62140.25337990 -60517.17774550
entropy T*S EENTRO = -0.02055993
eigenvalues EBANDS = -2540.35843066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92022633 eV
energy without entropy = -410.89966639 energy(sigma->0) = -410.91337301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.2958847E+00 (-0.2415962E-02)
number of electron 674.0000015 magnetization 22.3579561
augmentation part 199.8931530 magnetization 17.3711566
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.542709 electrons x Angstroem
Tr[quadrupol] -14401.505335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008617 eV
added-field ion interaction 61.647420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56047E+00 rms(broyden)= 0.56047E+00
rms(prec ) = 0.63302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
4.7031 2.3140 1.3578 1.3578 0.6244 0.6605 0.6605 0.6855 0.6855 0.5437
0.3900 0.3900 0.3704 0.2378 0.2378 0.1260 0.2727 0.2727 0.2533 0.2313
0.1938 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.29098313
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399859.76132389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45751710
PAW double counting = 62134.72664936 -60511.63480420
entropy T*S EENTRO = -0.02162335
eigenvalues EBANDS = -2530.00808099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21611103 eV
energy without entropy = -411.19448768 energy(sigma->0) = -411.20890325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.2767860E+00 (-0.3966366E-03)
number of electron 674.0000015 magnetization 23.4075642
augmentation part 199.8916275 magnetization 18.5225127
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.537550 electrons x Angstroem
Tr[quadrupol] -14401.628674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008454 eV
added-field ion interaction 61.061417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55163E+00 rms(broyden)= 0.55163E+00
rms(prec ) = 0.61888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8197
4.7420 2.3333 1.9300 1.3707 1.3707 0.7081 0.7081 0.6294 0.6294 0.5214
0.5214 0.5446 0.3914 0.3914 0.3525 0.1260 0.2736 0.2736 0.2544 0.2319
0.1938 0.1852 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.70514293
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399861.47462827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17818654
PAW double counting = 62135.24864582 -60512.17035404
entropy T*S EENTRO = -0.02172528
eigenvalues EBANDS = -2527.69273651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49289700 eV
energy without entropy = -411.47117172 energy(sigma->0) = -411.48565524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) : 0.1065380E+00 (-0.1229443E-02)
number of electron 674.0000015 magnetization 26.4271477
augmentation part 199.8958190 magnetization 21.0006614
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.572305 electrons x Angstroem
Tr[quadrupol] -14401.377934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009582 eV
added-field ion interaction 66.716810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54510E+00 rms(broyden)= 0.54510E+00
rms(prec ) = 0.61355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
5.1956 4.7815 2.2877 1.4044 1.4044 0.9025 0.9025 0.7102 0.7102 0.6268
0.6268 0.4799 0.4799 0.3938 0.3938 0.1260 0.2971 0.2741 0.2741 0.2589
0.2336 0.1938 0.1868 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.35940737
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399857.31797935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28204416
PAW double counting = 62136.80638447 -60513.67042721
entropy T*S EENTRO = -0.02385806
eigenvalues EBANDS = -2537.55650220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38635900 eV
energy without entropy = -411.36250095 energy(sigma->0) = -411.37840632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14670
total energy-change (2. order) : 0.3882994E+00 (-0.8440008E-02)
number of electron 674.0000015 magnetization 32.2654489
augmentation part 199.8987122 magnetization 25.2474269
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.630928 electrons x Angstroem
Tr[quadrupol] -14400.593294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011646 eV
added-field ion interaction 73.550833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53222E+00 rms(broyden)= 0.53222E+00
rms(prec ) = 0.61374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
9.7607 5.3274 2.2258 1.4853 1.4853 0.9900 0.9900 0.8017 0.8017 0.6306
0.6306 0.5261 0.4760 0.3955 0.3955 0.1260 0.3595 0.2880 0.2880 0.2669
0.2669 0.2335 0.1938 0.1867 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.19136746
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399850.14522876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73075497
PAW double counting = 62164.76775359 -60541.68513255
entropy T*S EENTRO = -0.02333718
eigenvalues EBANDS = -2551.56880895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99805962 eV
energy without entropy = -410.97472244 energy(sigma->0) = -410.99028056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16487
total energy-change (2. order) : 0.4954324E+00 (-0.2273879E-01)
number of electron 674.0000015 magnetization 30.5603706
augmentation part 199.8703177 magnetization 21.0854808
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.657846 electrons x Angstroem
Tr[quadrupol] -14399.908089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012661 eV
added-field ion interaction 76.688866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57509E+00 rms(broyden)= 0.57507E+00
rms(prec ) = 0.64043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
7.9158 5.5099 2.1923 1.4859 1.4859 0.9539 0.9539 0.7935 0.7935 0.6289
0.6289 0.3399 0.5142 0.5142 0.3950 0.3950 0.1260 0.3520 0.2832 0.2832
0.2666 0.2666 0.2335 0.1938 0.1867 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.32838486
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399856.03377605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73445462
PAW double counting = 62214.73656549 -60591.77164143
entropy T*S EENTRO = -0.01140961
eigenvalues EBANDS = -2549.21977695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50262726 eV
energy without entropy = -410.49121765 energy(sigma->0) = -410.49882406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.4203389E+00 (-0.1543720E-02)
number of electron 674.0000015 magnetization 20.0255054
augmentation part 199.8700859 magnetization 11.0582347
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.643743 electrons x Angstroem
Tr[quadrupol] -14400.084003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012124 eV
added-field ion interaction 75.044747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56877E+00 rms(broyden)= 0.56877E+00
rms(prec ) = 0.64751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
7.4127 3.1766 3.1766 2.1994 1.5300 1.5300 0.9193 0.9193 0.7381 0.7381
0.6293 0.6293 0.6554 0.3961 0.3961 0.4263 0.4263 0.1260 0.3005 0.2808
0.2716 0.2716 0.2334 0.2470 0.1938 0.1868 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.68480361
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399856.45386442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22583010
PAW double counting = 62204.16028777 -60581.21229154
entropy T*S EENTRO = -0.01230646
eigenvalues EBANDS = -2547.04999700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92296612 eV
energy without entropy = -410.91065966 energy(sigma->0) = -410.91886397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17402
total energy-change (2. order) :-0.1431119E+01 (-0.6610344E-01)
number of electron 674.0000015 magnetization 10.2936130
augmentation part 199.8186669 magnetization 6.1117760
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.292300 electrons x Angstroem
Tr[quadrupol] -14401.477875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002500 eV
added-field ion interaction 16.632741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71667E+00 rms(broyden)= 0.71664E+00
rms(prec ) = 0.82211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
8.9400 3.8939 3.8939 2.2665 1.5290 1.5290 0.9376 0.9376 0.7486 0.7486
0.6301 0.6301 0.6552 0.4443 0.4443 0.3964 0.3964 0.1260 0.3299 0.2743
0.2743 0.2710 0.2592 0.2335 0.1938 0.1869 0.1701 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.28242153
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399888.97997670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78653582
PAW double counting = 62114.78657377 -60491.76745193
entropy T*S EENTRO = -0.00939348
eigenvalues EBANDS = -2456.18736594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35408512 eV
energy without entropy = -412.34469164 energy(sigma->0) = -412.35095396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17277
total energy-change (2. order) :-0.9186738E+00 (-0.4585494E-01)
number of electron 674.0000015 magnetization 0.5593520
augmentation part 199.7806447 magnetization -1.0287454
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.218068 electrons x Angstroem
Tr[quadrupol] -14404.979442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001391 eV
added-field ion interaction 18.264475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44582E+00 rms(broyden)= 0.44579E+00
rms(prec ) = 0.45914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
12.0633 3.9978 3.9978 2.2732 1.5164 1.5164 0.9300 0.9300 0.7491 0.7491
0.6302 0.6302 0.6166 0.4781 0.4781 0.3942 0.3942 0.1260 0.3505 0.2913
0.2913 0.2746 0.2746 0.2567 0.2335 0.1938 0.1702 0.1866 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.91526401
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399922.25843821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87072954
PAW double counting = 62013.05995293 -60389.62957106
entropy T*S EENTRO = 0.01604906
eigenvalues EBANDS = -2424.98131700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27275891 eV
energy without entropy = -413.28880797 energy(sigma->0) = -413.27810860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16909
total energy-change (2. order) :-0.1027936E+01 (-0.4093065E-01)
number of electron 674.0000015 magnetization 3.0491789
augmentation part 199.8441274 magnetization 3.2529092
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.008904 electrons x Angstroem
Tr[quadrupol] -14407.139570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.453520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48350E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.49141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
12.2388 3.6058 3.6058 2.1722 1.5577 1.5577 0.9146 0.9146 0.7718 0.7718
0.6256 0.6256 0.6635 0.5339 0.5339 0.3964 0.3964 0.4058 0.4058 0.1260
0.3277 0.2745 0.2745 0.2616 0.2616 0.2334 0.1938 0.1868 0.1701 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10569770
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399935.77064204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90388985
PAW double counting = 61941.34671489 -60317.94199142
entropy T*S EENTRO = 0.00490054
eigenvalues EBANDS = -2393.68383597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30069463 eV
energy without entropy = -414.30559517 energy(sigma->0) = -414.30232814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14661
total energy-change (2. order) :-0.3635164E+00 (-0.5525759E-02)
number of electron 674.0000015 magnetization 5.7434474
augmentation part 199.8793978 magnetization 5.5465363
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.027407 electrons x Angstroem
Tr[quadrupol] -14406.772644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.987137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36704E+00 rms(broyden)= 0.36704E+00
rms(prec ) = 0.38941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
13.8084 3.5602 3.5602 2.0174 1.7012 1.7012 1.1960 1.1960 0.8775 0.8775
0.6283 0.6283 0.6177 0.6177 0.6058 0.4528 0.4528 0.3957 0.3957 0.1260
0.3547 0.2783 0.2783 0.2690 0.2690 0.2335 0.2546 0.1938 0.1868 0.1700
0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66502077
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399929.81640432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51617338
PAW double counting = 62006.69264040 -60383.86901882
entropy T*S EENTRO = 0.00587875
eigenvalues EBANDS = -2397.59307301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66421102 eV
energy without entropy = -414.67008978 energy(sigma->0) = -414.66617061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15645
total energy-change (2. order) :-0.7063211E+00 (-0.1142254E-01)
number of electron 674.0000015 magnetization 3.2871982
augmentation part 199.9314066 magnetization 2.4721549
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.016268 electrons x Angstroem
Tr[quadrupol] -14407.646594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.071296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35576E+00 rms(broyden)= 0.35575E+00
rms(prec ) = 0.40236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
15.8213 3.5869 3.5869 1.8514 1.8320 1.8320 1.1605 1.1605 0.9511 0.9511
0.6301 0.6301 0.6220 0.6220 0.5411 0.5411 0.4623 0.3948 0.3948 0.1260
0.3570 0.3060 0.3060 0.2734 0.2734 0.2553 0.2335 0.2422 0.1938 0.1868
0.1699 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58087557
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399931.83117990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79407528
PAW double counting = 62088.79188561 -60466.75916067
entropy T*S EENTRO = 0.00270970
eigenvalues EBANDS = -2394.68430948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37053208 eV
energy without entropy = -415.37324178 energy(sigma->0) = -415.37143531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14402
total energy-change (2. order) :-0.1383783E+00 (-0.5189820E-02)
number of electron 674.0000015 magnetization 1.1406083
augmentation part 199.9739636 magnetization 0.8514177
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.105426 electrons x Angstroem
Tr[quadrupol] -14408.368054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -4.740822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28919E+00 rms(broyden)= 0.28919E+00
rms(prec ) = 0.32489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
17.7046 3.5571 3.5571 1.9374 1.9374 1.7130 1.1045 1.1045 1.0673 1.0673
0.6893 0.6893 0.6280 0.6280 0.5695 0.5695 0.4540 0.3956 0.3956 0.3709
0.3709 0.1260 0.3053 0.2751 0.2751 0.2606 0.2606 0.2334 0.1938 0.2113
0.1868 0.1699 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91103225
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399928.55094172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47307405
PAW double counting = 62089.90144400 -60468.34860839
entropy T*S EENTRO = 0.00708995
eigenvalues EBANDS = -2393.63657228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50891033 eV
energy without entropy = -415.51600028 energy(sigma->0) = -415.51127365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13584
total energy-change (2. order) :-0.3092545E+00 (-0.3244396E-02)
number of electron 674.0000015 magnetization 0.7787166
augmentation part 200.0213277 magnetization 0.9184083
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.105912 electrons x Angstroem
Tr[quadrupol] -14408.802579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -6.974727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26194E+00 rms(broyden)= 0.26194E+00
rms(prec ) = 0.29324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
19.3471 3.5390 3.5390 2.0900 2.0900 1.5527 1.2418 1.2418 1.0953 1.0953
0.7653 0.7653 0.6263 0.6263 0.5596 0.5254 0.5254 0.3964 0.3964 0.4097
0.4097 0.1260 0.3301 0.2767 0.2767 0.2714 0.2334 0.2615 0.2513 0.1938
0.1868 0.1751 0.1700 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.67712500
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399920.07954930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99988506
PAW double counting = 62079.03304110 -60457.76233285
entropy T*S EENTRO = 0.00325085
eigenvalues EBANDS = -2399.42415651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81816485 eV
energy without entropy = -415.82141569 energy(sigma->0) = -415.81924846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12924
total energy-change (2. order) :-0.3459556E+00 (-0.2346911E-02)
number of electron 674.0000015 magnetization 1.4912513
augmentation part 200.0692516 magnetization 1.6683233
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.094662 electrons x Angstroem
Tr[quadrupol] -14408.424537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction -7.363636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20505E+00 rms(broyden)= 0.20505E+00
rms(prec ) = 0.22404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
19.7913 3.5399 3.5399 2.0832 2.0832 1.5619 1.4206 1.4206 1.0542 1.0542
0.7936 0.7936 0.6258 0.6258 0.5717 0.5025 0.5025 0.4835 0.4835 0.3954
0.3954 0.1260 0.3483 0.3049 0.2751 0.2751 0.2814 0.2578 0.2335 0.2397
0.1938 0.1868 0.1748 0.1700 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28828151
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399900.49047788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46529705
PAW double counting = 62083.95449712 -60462.99735276
entropy T*S EENTRO = 0.00385232
eigenvalues EBANDS = -2418.12278959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16412042 eV
energy without entropy = -416.16797274 energy(sigma->0) = -416.16540453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11682
total energy-change (2. order) :-0.2092442E+00 (-0.1227895E-02)
number of electron 674.0000015 magnetization 1.2226480
augmentation part 200.0863904 magnetization 1.2339176
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.060713 electrons x Angstroem
Tr[quadrupol] -14407.814434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -4.903937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16153E+00 rms(broyden)= 0.16153E+00
rms(prec ) = 0.17753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
20.5304 3.4411 3.4411 1.9841 1.9841 1.6422 1.6422 1.6178 1.0604 1.0604
0.8394 0.8394 0.6276 0.6276 0.5739 0.5739 0.5558 0.5558 0.3954 0.3954
0.4414 0.3940 0.1260 0.3352 0.2970 0.2749 0.2749 0.2646 0.2595 0.2335
0.2379 0.1938 0.1868 0.1744 0.1699 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74813490
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399880.97170067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14716411
PAW double counting = 62097.09798598 -60476.27961154
entropy T*S EENTRO = 0.00366584
eigenvalues EBANDS = -2439.85357505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37336462 eV
energy without entropy = -416.37703045 energy(sigma->0) = -416.37458656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.1501848E+00 (-0.7758765E-03)
number of electron 674.0000015 magnetization 1.1732698
augmentation part 200.1092530 magnetization 1.2231133
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.015090 electrons x Angstroem
Tr[quadrupol] -14407.243839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.218826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14440E+00 rms(broyden)= 0.14440E+00
rms(prec ) = 0.16444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
20.7704 3.4035 3.4035 1.9962 1.9962 1.8504 1.8504 1.4402 1.0864 1.0864
0.8948 0.8948 0.6289 0.6289 0.6396 0.6396 0.5599 0.5599 0.3959 0.3959
0.4381 0.3960 0.3960 0.1260 0.3280 0.2770 0.2770 0.2704 0.2606 0.2606
0.2331 0.2342 0.1938 0.1868 0.1744 0.1699 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43334759
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399858.73102170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87892208
PAW double counting = 62103.14723911 -60482.41886177
entropy T*S EENTRO = 0.00329730
eigenvalues EBANDS = -2465.57104382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52354940 eV
energy without entropy = -416.52684670 energy(sigma->0) = -416.52464850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.6459411E-01 (-0.8161165E-03)
number of electron 674.0000015 magnetization 1.3704345
augmentation part 200.1304210 magnetization 1.3997067
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.025357 electrons x Angstroem
Tr[quadrupol] -14406.536846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.972457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11882E+00 rms(broyden)= 0.11882E+00
rms(prec ) = 0.13263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
20.9692 3.3674 3.3674 2.1193 2.1193 2.1039 2.1039 1.2114 1.0946 1.0946
1.0156 1.0156 0.7246 0.7246 0.6274 0.6274 0.5492 0.5492 0.3958 0.3958
0.4788 0.4323 0.4323 0.1260 0.3327 0.2762 0.2762 0.2783 0.2722 0.2587
0.2334 0.2377 0.1938 0.1868 0.1876 0.1742 0.1699 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62461815
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399836.59148979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69134339
PAW double counting = 62109.26493640 -60488.64849924
entropy T*S EENTRO = 0.00301785
eigenvalues EBANDS = -2490.66664209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58814351 eV
energy without entropy = -416.59116137 energy(sigma->0) = -416.58914946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12398
total energy-change (2. order) :-0.1792534E+00 (-0.1524506E-02)
number of electron 674.0000015 magnetization 1.6073362
augmentation part 200.1592291 magnetization 1.5394793
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.080528 electrons x Angstroem
Tr[quadrupol] -14405.208856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 4.101754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72714E-01 rms(broyden)= 0.72711E-01
rms(prec ) = 0.76100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
21.1942 3.3270 3.3270 2.6801 2.2427 2.2427 1.9069 1.2335 1.0753 1.0753
1.1077 1.1077 0.7586 0.7586 0.6271 0.6271 0.5453 0.5453 0.5563 0.3958
0.3958 0.4311 0.4311 0.3647 0.1260 0.3253 0.2765 0.2765 0.2723 0.2723
0.2550 0.2335 0.2366 0.1938 0.1868 0.1745 0.1646 0.1697 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75374365
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399803.37550880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33006680
PAW double counting = 62117.48630357 -60497.03084184
entropy T*S EENTRO = 0.00249273
eigenvalues EBANDS = -2525.66822485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76739693 eV
energy without entropy = -416.76988966 energy(sigma->0) = -416.76822784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.1550065E+00 (-0.9568550E-03)
number of electron 674.0000015 magnetization 1.5086282
augmentation part 200.1752572 magnetization 1.3460689
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.145327 electrons x Angstroem
Tr[quadrupol] -14404.265164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction 8.269516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56542E-01 rms(broyden)= 0.56539E-01
rms(prec ) = 0.59655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
21.3846 3.2812 3.2812 3.1391 2.4206 2.4206 1.7621 1.3147 1.1467 1.1467
1.0664 1.0664 0.7774 0.7774 0.6271 0.6271 0.5595 0.5595 0.5829 0.3957
0.3957 0.4767 0.4364 0.4364 0.1260 0.3362 0.2760 0.2760 0.2897 0.2805
0.2578 0.2578 0.2334 0.2363 0.1938 0.1868 0.1745 0.1700 0.1645 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.92107773
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399778.11982143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04908271
PAW double counting = 62120.85514640 -60500.46247413
entropy T*S EENTRO = 0.00218834
eigenvalues EBANDS = -2554.90217483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92240340 eV
energy without entropy = -416.92459174 energy(sigma->0) = -416.92313285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.9737938E-01 (-0.6239379E-03)
number of electron 674.0000015 magnetization 1.0378556
augmentation part 200.1816920 magnetization 0.8574488
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.201114 electrons x Angstroem
Tr[quadrupol] -14403.301211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001183 eV
added-field ion interaction 11.443969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47776E-01 rms(broyden)= 0.47774E-01
rms(prec ) = 0.50949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
21.7005 4.0887 3.2567 3.2567 2.4109 2.4109 1.8751 1.3568 1.0729 1.0729
1.1420 1.1420 0.7760 0.7760 0.6273 0.6273 0.7203 0.7203 0.5518 0.5518
0.3958 0.3958 0.4358 0.4358 0.3987 0.1260 0.3272 0.2759 0.2759 0.2865
0.2696 0.2600 0.2499 0.2334 0.2351 0.1938 0.1868 0.1745 0.1700 0.1643
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.09496597
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399755.78360079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85157826
PAW double counting = 62120.39075729 -60500.00192933
entropy T*S EENTRO = 0.00237514
eigenvalues EBANDS = -2580.30850114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01978278 eV
energy without entropy = -417.02215792 energy(sigma->0) = -417.02057449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.3737293E-01 (-0.8120595E-03)
number of electron 674.0000015 magnetization 0.4185882
augmentation part 200.1886939 magnetization 0.2961707
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.264399 electrons x Angstroem
Tr[quadrupol] -14401.779866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002045 eV
added-field ion interaction 9.523007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48878E-01 rms(broyden)= 0.48876E-01
rms(prec ) = 0.54481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
22.2088 5.2562 3.2699 3.2699 2.3412 2.3412 2.0948 1.4359 1.1486 1.1486
1.0738 1.0738 1.1115 0.7647 0.7647 0.6271 0.6271 0.6820 0.5509 0.5509
0.5125 0.3957 0.3957 0.4327 0.4327 0.1260 0.3418 0.3313 0.2763 0.2763
0.2761 0.2761 0.2569 0.2463 0.2335 0.2346 0.1938 0.1868 0.1745 0.1700
0.1643 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.17314198
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399728.03898409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69972171
PAW double counting = 62122.73451449 -60502.37363013
entropy T*S EENTRO = 0.00180141
eigenvalues EBANDS = -2605.98829289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05715571 eV
energy without entropy = -417.05895712 energy(sigma->0) = -417.05775618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.3746606E-01 (-0.5932346E-03)
number of electron 674.0000015 magnetization 0.1380220
augmentation part 200.1976079 magnetization 0.1257863
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.288500 electrons x Angstroem
Tr[quadrupol] -14400.689653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002435 eV
added-field ion interaction 7.808707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75176E-01 rms(broyden)= 0.75174E-01
rms(prec ) = 0.96012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
22.3555 5.4045 3.2758 3.2758 2.3827 2.3827 2.1704 1.5284 1.1903 1.1903
1.0679 1.0679 1.0406 0.7717 0.7717 0.6271 0.6271 0.6427 0.6427 0.5444
0.5444 0.3958 0.3958 0.4159 0.4159 0.4143 0.3637 0.1260 0.3139 0.2759
0.2759 0.2782 0.2759 0.2567 0.2463 0.2333 0.2341 0.1938 0.1868 0.1745
0.1700 0.1643 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45845150
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399707.49773874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58285068
PAW double counting = 62126.78068860 -60506.47145185
entropy T*S EENTRO = 0.00164683
eigenvalues EBANDS = -2624.68364061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09462177 eV
energy without entropy = -417.09626861 energy(sigma->0) = -417.09517072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.3857146E-02 (-0.1612964E-03)
number of electron 674.0000015 magnetization 0.2381022
augmentation part 200.1974327 magnetization 0.2830589
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.281388 electrons x Angstroem
Tr[quadrupol] -14400.500508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002316 eV
added-field ion interaction 6.776667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58852E-01 rms(broyden)= 0.58852E-01
rms(prec ) = 0.73044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
22.1209 5.8440 3.2684 3.2684 2.6412 2.4235 2.4235 1.3315 1.3315 1.2846
1.2846 1.0580 1.0580 0.7983 0.7983 0.7778 0.7778 0.6273 0.6273 0.5416
0.5416 0.5698 0.3958 0.3958 0.4302 0.4302 0.3802 0.1260 0.3280 0.3074
0.2760 0.2760 0.2773 0.2726 0.2577 0.2453 0.2334 0.2345 0.1938 0.1868
0.1745 0.1700 0.1643 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.42653006
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399705.33570066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57741110
PAW double counting = 62127.39576703 -60507.06935996
entropy T*S EENTRO = 0.00190600
eigenvalues EBANDS = -2625.82960431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09847892 eV
energy without entropy = -417.10038491 energy(sigma->0) = -417.09911425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.8643090E-01 (-0.3800528E-03)
number of electron 674.0000015 magnetization 0.0510311
augmentation part 200.1901614 magnetization 0.0652178
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.276804 electrons x Angstroem
Tr[quadrupol] -14400.288856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002242 eV
added-field ion interaction 6.666254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31016E-01 rms(broyden)= 0.31014E-01
rms(prec ) = 0.33141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
22.0185 4.4787 3.0187 3.0187 2.7796 2.0962 1.7345 1.7345 1.0530 1.0530
1.0497 0.8037 0.8037 0.7800 0.6234 0.6234 0.5717 0.5717 0.5832 0.5155
0.0818 0.4295 0.3911 0.3564 0.3564 0.1645 0.1668 0.1702 0.1751 0.1938
0.1865 0.2887 0.2887 0.2994 0.2924 0.2718 0.2606 0.2379 0.2379 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31619227
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399703.79684364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51334695
PAW double counting = 62132.76772646 -60512.41336828
entropy T*S EENTRO = 0.00205215
eigenvalues EBANDS = -2627.30858755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18490982 eV
energy without entropy = -417.18696197 energy(sigma->0) = -417.18559387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.5372554E-01 (-0.3905566E-03)
number of electron 674.0000015 magnetization 0.1505240
augmentation part 200.1761058 magnetization 0.2090031
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.232626 electrons x Angstroem
Tr[quadrupol] -14400.720311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001583 eV
added-field ion interaction 5.602336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20658E-01 rms(broyden)= 0.20655E-01
rms(prec ) = 0.21534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
21.8393 5.8553 3.0042 3.0042 2.7881 1.9186 1.9186 1.3515 1.3515 1.0549
1.0549 1.0025 0.8483 0.8483 0.6488 0.6488 0.6112 0.6112 0.5602 0.5602
0.5068 0.0799 0.3965 0.3616 0.3616 0.1645 0.1668 0.1702 0.1751 0.1865
0.1938 0.3215 0.2894 0.2894 0.2945 0.2755 0.2677 0.2597 0.2446 0.2379
0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25293279
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399716.43762383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52927013
PAW double counting = 62128.05026254 -60507.61458457
entropy T*S EENTRO = 0.00221170
eigenvalues EBANDS = -2613.75567593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23863536 eV
energy without entropy = -417.24084705 energy(sigma->0) = -417.23937259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.4905085E-01 (-0.2649081E-03)
number of electron 674.0000015 magnetization 0.1746047
augmentation part 200.1706370 magnetization 0.1951070
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.227439 electrons x Angstroem
Tr[quadrupol] -14400.519125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001513 eV
added-field ion interaction 5.477408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15218E-01 rms(broyden)= 0.15218E-01
rms(prec ) = 0.15963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
21.7375 7.3172 3.0084 3.0084 2.7609 2.0955 2.0955 1.4577 1.4577 1.0629
1.0629 1.1318 0.8196 0.8196 0.6085 0.6085 0.6519 0.6519 0.5704 0.5704
0.5042 0.0867 0.4140 0.4140 0.3638 0.3477 0.1645 0.1668 0.1702 0.1757
0.1865 0.1938 0.2898 0.2898 0.3114 0.2912 0.2723 0.2595 0.2532 0.2377
0.2377 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.12807476
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399713.82640763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49001635
PAW double counting = 62130.07732464 -60509.61687070
entropy T*S EENTRO = 0.00211402
eigenvalues EBANDS = -2616.27650945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28768621 eV
energy without entropy = -417.28980022 energy(sigma->0) = -417.28839088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.3773909E-01 (-0.1944555E-03)
number of electron 674.0000015 magnetization -0.0036573
augmentation part 200.1677458 magnetization -0.0057610
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.218833 electrons x Angstroem
Tr[quadrupol] -14400.420896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction 5.270153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11720E-01 rms(broyden)= 0.11720E-01
rms(prec ) = 0.12108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
21.9442 7.9267 3.0008 3.0008 2.8219 2.1635 2.1635 1.5261 1.5261 1.0642
1.0642 1.2022 0.8214 0.8214 0.6001 0.6001 0.6892 0.6892 0.5943 0.5697
0.5697 0.5031 0.0882 0.4269 0.3578 0.3578 0.3566 0.1645 0.1668 0.1703
0.1757 0.1865 0.1938 0.2894 0.2894 0.2934 0.3063 0.2718 0.2599 0.2380
0.2380 0.2481 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92093227
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399712.68275105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45902908
PAW double counting = 62130.27312594 -60509.79581336
entropy T*S EENTRO = 0.00215927
eigenvalues EBANDS = -2617.23667926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32542530 eV
energy without entropy = -417.32758456 energy(sigma->0) = -417.32614505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.3593275E-01 (-0.6167014E-04)
number of electron 674.0000015 magnetization -0.0877493
augmentation part 200.1703387 magnetization -0.0637366
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.210335 electrons x Angstroem
Tr[quadrupol] -14400.390526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001294 eV
added-field ion interaction 5.065483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10856E-01 rms(broyden)= 0.10856E-01
rms(prec ) = 0.12743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
22.0665 8.6937 2.9953 2.9953 2.9387 2.3006 2.3006 1.6076 1.6076 1.0513
1.0513 1.1631 0.9303 0.8425 0.8425 0.6156 0.6156 0.6559 0.6559 0.5639
0.5639 0.5011 0.5011 0.0881 0.3761 0.3761 0.3610 0.3432 0.1645 0.1668
0.1702 0.1758 0.1865 0.1939 0.2893 0.2893 0.3001 0.2930 0.2719 0.2591
0.2378 0.2378 0.2462 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71636863
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399712.14364682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42146137
PAW double counting = 62127.70092359 -60507.21998322
entropy T*S EENTRO = 0.00216195
eigenvalues EBANDS = -2617.57321538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36135805 eV
energy without entropy = -417.36352000 energy(sigma->0) = -417.36207870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11195
total energy-change (2. order) :-0.4562934E-01 (-0.5712105E-04)
number of electron 674.0000015 magnetization -0.0604300
augmentation part 200.1716905 magnetization -0.0275311
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.199794 electrons x Angstroem
Tr[quadrupol] -14400.792227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001168 eV
added-field ion interaction 13.753328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15479E-01 rms(broyden)= 0.15479E-01
rms(prec ) = 0.20471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
14.1706 8.1722 3.1918 3.1918 2.5496 2.1070 1.9316 1.3373 1.3373 0.9446
0.9446 1.0850 0.8542 0.7109 0.7109 0.6838 0.5773 0.5773 0.5225 0.5225
0.4510 0.0966 0.3814 0.3580 0.1643 0.1667 0.1710 0.1764 0.1865 0.3298
0.2196 0.3159 0.2930 0.2930 0.2887 0.2745 0.2571 0.2368 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.40434024
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399712.10756288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38017206
PAW double counting = 62127.03402952 -60506.55491643
entropy T*S EENTRO = 0.00221430
eigenvalues EBANDS = -2626.29983601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40698739 eV
energy without entropy = -417.40920169 energy(sigma->0) = -417.40772549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10947
total energy-change (2. order) :-0.4028923E-01 (-0.3396789E-04)
number of electron 674.0000015 magnetization -0.0585886
augmentation part 200.1713091 magnetization -0.0375661
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.188210 electrons x Angstroem
Tr[quadrupol] -14400.969855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001036 eV
added-field ion interaction 16.325228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10702E-01 rms(broyden)= 0.10702E-01
rms(prec ) = 0.14542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
15.3009 8.3714 3.1370 3.1370 2.5814 2.2714 1.9208 1.4133 1.3333 1.3333
0.9668 0.9668 0.8490 0.6884 0.6884 0.6419 0.6419 0.6309 0.5625 0.5030
0.5030 0.1014 0.4224 0.3735 0.3579 0.1643 0.1668 0.1709 0.1771 0.1864
0.3280 0.3088 0.2935 0.2935 0.2193 0.2820 0.2730 0.2368 0.2516 0.2452
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.97637171
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399713.11630595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34813520
PAW double counting = 62128.61805325 -60508.14935462
entropy T*S EENTRO = 0.00215889
eigenvalues EBANDS = -2627.86090691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44727661 eV
energy without entropy = -417.44943551 energy(sigma->0) = -417.44799625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9203
total energy-change (2. order) :-0.1283240E-01 (-0.9439104E-05)
number of electron 674.0000015 magnetization -0.0127250
augmentation part 200.1720373 magnetization 0.0058750
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.182087 electrons x Angstroem
Tr[quadrupol] -14401.071620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000970 eV
added-field ion interaction 17.423938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66005E-02 rms(broyden)= 0.66003E-02
rms(prec ) = 0.86131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
15.3999 8.8876 3.1974 3.1974 2.5687 2.4272 1.8950 1.6962 1.2876 1.2876
0.9443 0.9443 0.8000 0.7165 0.7165 0.7498 0.7498 0.6074 0.5659 0.5178
0.5178 0.0954 0.4562 0.3854 0.1641 0.1667 0.1772 0.1703 0.1863 0.3664
0.3387 0.2195 0.3261 0.2997 0.2997 0.2824 0.2746 0.2746 0.2382 0.2491
0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.07514822
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399713.72457499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33784448
PAW double counting = 62128.79310195 -60508.32888323
entropy T*S EENTRO = 0.00224107
eigenvalues EBANDS = -2628.34955834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46010902 eV
energy without entropy = -417.46235009 energy(sigma->0) = -417.46085604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8941
total energy-change (2. order) :-0.4584321E-02 (-0.7081762E-05)
number of electron 674.0000015 magnetization 0.0202388
augmentation part 200.1726282 magnetization 0.0274968
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.177759 electrons x Angstroem
Tr[quadrupol] -14401.127134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction 17.540207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25731E-02 rms(broyden)= 0.25724E-02
rms(prec ) = 0.27943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
15.5857 10.0930 3.1647 3.1647 2.5637 2.5637 1.7260 1.6964 1.2833 1.2833
1.2463 0.9870 0.9870 0.9962 0.7158 0.7158 0.5898 0.5898 0.0719 0.6062
0.5624 0.5124 0.5124 0.4499 0.3782 0.1640 0.1667 0.1773 0.1698 0.1863
0.3532 0.3256 0.3256 0.3054 0.2179 0.2887 0.2723 0.2723 0.2492 0.2381
0.2426 0.2426 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.19146245
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399714.55588741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33526881
PAW double counting = 62128.38818801 -60507.92572010
entropy T*S EENTRO = 0.00224898
eigenvalues EBANDS = -2627.63482589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46469334 eV
energy without entropy = -417.46694232 energy(sigma->0) = -417.46544300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7750
total energy-change (2. order) :-0.1659234E-02 (-0.3155694E-05)
number of electron 674.0000015 magnetization 0.0160949
augmentation part 200.1723260 magnetization 0.0150704
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.173737 electrons x Angstroem
Tr[quadrupol] -14401.170805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000883 eV
added-field ion interaction 17.661634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25111E-02 rms(broyden)= 0.25109E-02
rms(prec ) = 0.28871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
15.6271 10.6450 3.1104 3.1104 2.6798 2.5873 1.7208 1.7208 1.6943 1.2596
1.2596 1.0117 1.0117 0.9781 0.7266 0.7266 0.6052 0.6052 0.6160 0.5548
0.5548 0.4882 0.4882 0.0750 0.3924 0.3715 0.3715 0.3467 0.1640 0.1667
0.1701 0.1775 0.1866 0.2185 0.3163 0.2967 0.2922 0.2369 0.2449 0.2449
0.2637 0.2637 0.2536 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.31293065
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399715.27606059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33626762
PAW double counting = 62127.80146256 -60507.33640828
entropy T*S EENTRO = 0.00224272
eigenvalues EBANDS = -2627.04135906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46635257 eV
energy without entropy = -417.46859530 energy(sigma->0) = -417.46710015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6773
total energy-change (2. order) :-0.9298208E-03 (-0.1263590E-05)
number of electron 674.0000015 magnetization -0.0050039
augmentation part 200.1721784 magnetization -0.0061517
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.171869 electrons x Angstroem
Tr[quadrupol] -14401.186419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000864 eV
added-field ion interaction 17.471802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18158E-02 rms(broyden)= 0.18156E-02
rms(prec ) = 0.21472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
13.2795 10.9663 2.5865 2.5865 2.5953 2.3435 1.8859 1.4190 1.1972 1.1972
0.9930 0.9930 0.8867 0.7376 0.7376 0.6449 0.6449 0.6092 0.5608 0.5608
0.0673 0.4778 0.3955 0.3674 0.3674 0.1866 0.1771 0.1639 0.1666 0.1696
0.3277 0.3153 0.2948 0.2948 0.2371 0.2423 0.2512 0.2512 0.2658 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.12311759
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399715.75982539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33728844
PAW double counting = 62127.44282725 -60506.97627409
entropy T*S EENTRO = 0.00224728
eigenvalues EBANDS = -2626.37123529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46728239 eV
energy without entropy = -417.46952967 energy(sigma->0) = -417.46803149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7028
total energy-change (2. order) :-0.4913569E-03 (-0.2662538E-05)
number of electron 674.0000015 magnetization -0.0161663
augmentation part 200.1722323 magnetization -0.0135570
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.169251 electrons x Angstroem
Tr[quadrupol] -14401.215738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000838 eV
added-field ion interaction 16.700617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21145E-02 rms(broyden)= 0.21141E-02
rms(prec ) = 0.26120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
14.5392 10.7554 2.5949 2.5949 2.5837 2.3840 2.0338 1.3419 1.3419 1.1818
0.9866 0.9866 0.8934 0.6939 0.6939 0.7147 0.6637 0.6637 0.5610 0.5610
0.4973 0.0639 0.4340 0.3970 0.3653 0.3512 0.1867 0.1771 0.1639 0.1697
0.1666 0.3212 0.3087 0.2943 0.2889 0.2367 0.2423 0.2515 0.2515 0.2710
0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.35195893
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.05833871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34272759
PAW double counting = 62127.16777104 -60506.70320911
entropy T*S EENTRO = 0.00224134
eigenvalues EBANDS = -2624.30549664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46777375 eV
energy without entropy = -417.47001509 energy(sigma->0) = -417.46852086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6381
total energy-change (2. order) :-0.3827920E-03 (-0.4549104E-06)
number of electron 674.0000015 magnetization -0.0101595
augmentation part 200.1726135 magnetization -0.0053057
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.168848 electrons x Angstroem
Tr[quadrupol] -14401.213919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction 16.660892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15928E-02 rms(broyden)= 0.15926E-02
rms(prec ) = 0.18939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
14.5856 10.8250 2.6630 2.6630 2.5744 2.3795 2.1386 1.4513 1.4513 0.9915
0.9915 1.1120 0.8902 0.8902 0.7348 0.7348 0.6063 0.6063 0.5794 0.5516
0.5516 0.0633 0.4813 0.3959 0.3761 0.3500 0.3500 0.1865 0.1772 0.1639
0.1697 0.1666 0.3178 0.3016 0.2935 0.2869 0.2364 0.2423 0.2514 0.2514
0.2709 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.31223793
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399716.97819526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34155144
PAW double counting = 62127.12329395 -60506.66002948
entropy T*S EENTRO = 0.00224966
eigenvalues EBANDS = -2624.34383660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46815654 eV
energy without entropy = -417.47040620 energy(sigma->0) = -417.46890643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6073
total energy-change (2. order) :-0.1675458E-03 (-0.3912972E-06)
number of electron 674.0000015 magnetization 0.0047208
augmentation part 200.1727625 magnetization 0.0080747
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.169009 electrons x Angstroem
Tr[quadrupol] -14401.183839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction 16.172465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95073E-03 rms(broyden)= 0.95041E-03
rms(prec ) = 0.11177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
14.3183 10.9300 2.7328 2.7328 2.5048 2.3245 2.3245 1.5283 1.5283 1.0159
1.0159 1.0525 1.0525 0.9924 0.6907 0.6907 0.6177 0.6177 0.6120 0.5574
0.5574 0.5411 0.0633 0.4418 0.3953 0.3670 0.3621 0.1866 0.1773 0.1639
0.1696 0.1666 0.3190 0.3090 0.2928 0.2928 0.2365 0.2421 0.2497 0.2497
0.2573 0.2699 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.82380938
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399716.93317810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34146094
PAW double counting = 62127.17392189 -60506.71067849
entropy T*S EENTRO = 0.00224669
eigenvalues EBANDS = -2623.90047821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46832409 eV
energy without entropy = -417.47057078 energy(sigma->0) = -417.46907298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6455
total energy-change (2. order) :-0.9213079E-04 (-0.4608119E-06)
number of electron 674.0000015 magnetization 0.0021064
augmentation part 200.1725915 magnetization 0.0018896
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.169195 electrons x Angstroem
Tr[quadrupol] -14401.154082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000837 eV
added-field ion interaction 15.685481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46601E-03 rms(broyden)= 0.46535E-03
rms(prec ) = 0.52764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
14.5407 10.8547 2.7671 2.7671 2.4922 2.3576 2.3576 1.5386 1.5386 1.0563
1.0563 1.1166 1.1166 0.9958 0.7858 0.6473 0.6473 0.6139 0.6139 0.5676
0.5676 0.5297 0.5297 0.0645 0.4189 0.3952 0.3620 0.3620 0.1865 0.1639
0.1665 0.1696 0.1774 0.3191 0.3087 0.2929 0.2929 0.2365 0.2414 0.2524
0.2524 0.2494 0.2711 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.33682283
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399716.94326443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34190281
PAW double counting = 62127.32126502 -60506.85752380
entropy T*S EENTRO = 0.00223991
eigenvalues EBANDS = -2623.40443036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46841622 eV
energy without entropy = -417.47065613 energy(sigma->0) = -417.46916285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.1376832E-03 (-0.1678893E-06)
number of electron 674.0000015 magnetization -0.0009695
augmentation part 200.1725292 magnetization -0.0009416
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.169085 electrons x Angstroem
Tr[quadrupol] -14401.154480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction 15.675274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32708E-03 rms(broyden)= 0.32618E-03
rms(prec ) = 0.37965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
11.6540 3.2393 3.0610 2.2675 2.2675 2.3643 1.8678 1.8678 1.3924 1.2647
1.2647 1.0802 0.7792 0.7792 0.6940 0.6714 0.6714 0.0637 0.5731 0.5731
0.5389 0.5152 0.3901 0.3768 0.3768 0.1696 0.1664 0.1640 0.1770 0.3509
0.3254 0.3090 0.2908 0.2908 0.2361 0.2413 0.2473 0.2529 0.2687 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.32661748
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399716.97080324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34198106
PAW double counting = 62127.31472638 -60506.85034803
entropy T*S EENTRO = 0.00223549
eigenvalues EBANDS = -2623.36753485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46855390 eV
energy without entropy = -417.47078939 energy(sigma->0) = -417.46929906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.1075356E-03 (-0.1243969E-06)
number of electron 674.0000015 magnetization 0.0032949
augmentation part 200.1725159 magnetization 0.0037450
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.169033 electrons x Angstroem
Tr[quadrupol] -14401.131505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction 15.166174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32589E-03 rms(broyden)= 0.32499E-03
rms(prec ) = 0.36487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
11.6197 3.1543 3.1543 2.2798 2.2798 2.6061 2.0538 2.0538 1.3490 1.3420
1.3420 1.0792 0.7766 0.7766 0.6914 0.6761 0.6761 0.0625 0.5850 0.5850
0.5659 0.5012 0.4308 0.4308 0.3917 0.1696 0.1664 0.1640 0.1769 0.3496
0.3315 0.3143 0.3059 0.2903 0.2825 0.2691 0.2631 0.2369 0.2390 0.2526
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.81751779
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.03074491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34215196
PAW double counting = 62127.18320295 -60506.71810638
entropy T*S EENTRO = 0.00224321
eigenvalues EBANDS = -2622.79949787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46866144 eV
energy without entropy = -417.47090465 energy(sigma->0) = -417.46940917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3790
total energy-change (2. order) :-0.2928249E-04 (-0.1050116E-06)
number of electron 674.0000015 magnetization 0.0012716
augmentation part 200.1724651 magnetization 0.0006015
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.169106 electrons x Angstroem
Tr[quadrupol] -14401.106044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000837 eV
added-field ion interaction 14.668132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24531E-03 rms(broyden)= 0.24411E-03
rms(prec ) = 0.29009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
11.6337 3.3587 3.3587 2.8377 2.2171 2.2171 2.4250 2.0296 1.4818 1.4818
1.1989 1.0599 0.7761 0.7761 0.8320 0.0633 0.6670 0.6670 0.6125 0.6125
0.5653 0.5653 0.4154 0.4154 0.4211 0.3821 0.1695 0.1664 0.1638 0.1774
0.3482 0.3308 0.2216 0.3132 0.2996 0.2904 0.2353 0.2713 0.2692 0.2533
0.2476 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.31947502
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.06077802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34239207
PAW double counting = 62127.20957328 -60506.74440017
entropy T*S EENTRO = 0.00223814
eigenvalues EBANDS = -2622.27176286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46869072 eV
energy without entropy = -417.47092886 energy(sigma->0) = -417.46943677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3539
total energy-change (2. order) :-0.4077979E-04 (-0.6820528E-07)
number of electron 674.0000015 magnetization 0.0021589
augmentation part 200.1724277 magnetization 0.0019173
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.169066 electrons x Angstroem
Tr[quadrupol] -14401.080906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction 14.160205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22882E-03 rms(broyden)= 0.22754E-03
rms(prec ) = 0.26410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1165
11.6372 3.5278 3.5278 2.8390 2.1988 2.1988 2.4384 1.9448 1.4876 1.4876
1.1953 1.1386 0.7676 0.7676 0.8687 0.8687 0.6611 0.6611 0.0610 0.6014
0.5594 0.5594 0.5410 0.3949 0.3949 0.3984 0.3570 0.1696 0.1638 0.1664
0.1766 0.1943 0.3304 0.3206 0.3067 0.2905 0.2897 0.2360 0.2668 0.2691
0.2526 0.2476 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.81154824
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.08613864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34253459
PAW double counting = 62127.15598436 -60506.69065918
entropy T*S EENTRO = 0.00223968
eigenvalues EBANDS = -2621.73881236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46873150 eV
energy without entropy = -417.47097118 energy(sigma->0) = -417.46947806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2821
total energy-change (2. order) :-0.2207947E-04 (-0.2709249E-07)
number of electron 674.0000015 magnetization 0.0003922
augmentation part 200.1724147 magnetization -0.0000438
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.169035 electrons x Angstroem
Tr[quadrupol] -14401.056085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction 13.653333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13790E-03 rms(broyden)= 0.13578E-03
rms(prec ) = 0.15262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
11.6335 3.5771 3.5771 2.8675 2.2316 2.2316 2.5863 1.9213 1.5745 1.5745
1.2930 1.1912 0.9663 0.7740 0.7740 0.8367 0.6809 0.6809 0.6130 0.6130
0.0605 0.5794 0.5398 0.4478 0.4005 0.4005 0.3963 0.3513 0.1695 0.1661
0.1638 0.1767 0.1902 0.3293 0.3113 0.3006 0.2907 0.2335 0.2743 0.2691
0.2412 0.2558 0.2526 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.30467676
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.11332897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34264355
PAW double counting = 62127.15830320 -60506.69324341
entropy T*S EENTRO = 0.00223961
eigenvalues EBANDS = -2621.20461614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46875358 eV
energy without entropy = -417.47099319 energy(sigma->0) = -417.46950012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2628
total energy-change (2. order) :-0.2650915E-04 (-0.2046206E-07)
number of electron 674.0000015 magnetization -0.0006236
augmentation part 200.1724274 magnetization -0.0006146
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.168977 electrons x Angstroem
Tr[quadrupol] -14401.056348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction 13.648637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12458E-03 rms(broyden)= 0.12223E-03
rms(prec ) = 0.15806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
11.6093 8.6455 3.7147 2.4320 2.4320 1.8984 1.5025 1.4673 1.2587 1.2587
1.0694 0.7514 0.7514 0.7917 0.7917 0.6508 0.6508 0.6418 0.5575 0.5148
0.5148 0.0637 0.4009 0.3803 0.3803 0.3553 0.1660 0.1640 0.1806 0.1827
0.3263 0.3141 0.2977 0.2332 0.2332 0.2762 0.2734 0.2473 0.2518 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29998191
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.11735636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34258819
PAW double counting = 62127.15155415 -60506.68680480
entropy T*S EENTRO = 0.00223883
eigenvalues EBANDS = -2621.19555382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46878009 eV
energy without entropy = -417.47101892 energy(sigma->0) = -417.46952636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.2093965E-04 (-0.2451292E-07)
number of electron 674.0000015 magnetization 0.0001220
augmentation part 200.1724340 magnetization 0.0003525
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.168932 electrons x Angstroem
Tr[quadrupol] -14401.031623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction 13.140978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85423E-04 rms(broyden)= 0.81957E-04
rms(prec ) = 0.93233E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
11.9253 9.0736 3.9769 2.4049 2.4049 2.0392 2.0392 1.4745 1.2452 1.2452
0.7503 0.7503 1.0701 0.8721 0.8721 0.6504 0.6504 0.6726 0.6726 0.5201
0.5201 0.0671 0.4676 0.3908 0.3908 0.1639 0.1659 0.1807 0.1771 0.3512
0.2142 0.3361 0.3255 0.3145 0.2976 0.2766 0.2721 0.2369 0.2463 0.2512
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.79232319
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.13426768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34255460
PAW double counting = 62127.13788207 -60506.67333370
entropy T*S EENTRO = 0.00224019
eigenvalues EBANDS = -2620.67077151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46880103 eV
energy without entropy = -417.47104121 energy(sigma->0) = -417.46954776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1511738E-04 (-0.1955584E-07)
number of electron 674.0000015 magnetization -0.0000241
augmentation part 200.1724307 magnetization 0.0000192
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.168846 electrons x Angstroem
Tr[quadrupol] -14401.007121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction 12.630491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62294E-04 rms(broyden)= 0.57453E-04
rms(prec ) = 0.72398E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
11.9873 9.1982 4.4420 2.7107 2.2757 2.2757 2.0322 1.4736 1.2773 1.2773
1.0746 1.0746 0.7556 0.7556 0.8276 0.7162 0.6569 0.6569 0.6575 0.5177
0.5177 0.5001 0.0684 0.3852 0.3852 0.3877 0.1639 0.1661 0.1823 0.1772
0.2140 0.3400 0.3354 0.3159 0.3041 0.2976 0.2782 0.2706 0.2361 0.2462
0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.28183650
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.16167687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34258507
PAW double counting = 62127.13237208 -60506.66794493
entropy T*S EENTRO = 0.00223929
eigenvalues EBANDS = -2620.13279910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46881614 eV
energy without entropy = -417.47105543 energy(sigma->0) = -417.46956257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2411
total energy-change (2. order) :-0.7461473E-05 (-0.1063304E-07)
number of electron 674.0000015 magnetization -0.0000241
augmentation part 200.1724307 magnetization 0.0000192
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.168827 electrons x Angstroem
Tr[quadrupol] -14400.956558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction 11.621611 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27295673
Ewald energy TEWEN = 349875.78393850
-Hartree energ DENC = -399717.17224804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34257640
PAW double counting = 62127.12976580 -60506.66537272
entropy T*S EENTRO = 0.00223981
eigenvalues EBANDS = -2619.11331339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46882361 eV
energy without entropy = -417.47106342 energy(sigma->0) = -417.46957021
--------------------------------------------------------------------------------------------------------
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 -73.9902 2 -73.9890 3 -73.9913 4 -73.9864 5 -73.9845
6 -73.9689 7 -73.9868 8 -73.9843 9 -73.9703 10 -73.9848
11 -73.9870 12 -73.9861 13 -73.9697 14 -73.9841 15 -73.9843
16 -73.9679 17 -74.4985 18 -74.4912 19 -74.5000 20 -74.4846
21 -74.4968 22 -74.4854 23 -74.4926 24 -74.4633 25 -74.4973
26 -74.5003 27 -74.4858 28 -74.4696 29 -74.5120 30 -74.5065
31 -74.4653 32 -74.5074 33 -74.4713 34 -74.4630 35 -74.4841
36 -74.4736 37 -74.4706 38 -74.4763 39 -74.4768 40 -74.4704
41 -74.4710 42 -74.4803 43 -74.4772 44 -74.4761 45 -74.4741
46 -74.4801 47 -74.4761 48 -74.4679 49 -74.0139 50 -73.9451
51 -74.2834 52 -73.9530 53 -73.9474 54 -73.9680 55 -73.9422
56 -73.9832 57 -73.9467 58 -73.9479 59 -73.9638 60 -73.9774
61 -73.9772 62 -73.9610 63 -73.9843 64 -73.9766 65 -41.4136
66 -41.1750 67 -40.0036 68 -40.7840 69 -78.0379 70 -77.2923
71 -75.8525 72 -76.0898 73 -94.2649
E-fermi : -0.3060 XC(G=0): -5.1642 alpha+bet : -5.3666
Fermi energy: -0.3060430801
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1109 1.00000
2 -22.4952 1.00000
3 -21.6326 1.00000
4 -20.4861 1.00000
5 -10.3370 1.00000
6 -10.0768 1.00000
7 -9.9302 1.00000
8 -9.6627 1.00000
9 -8.5737 1.00000
10 -8.1000 1.00000
11 -8.0945 1.00000
12 -8.0941 1.00000
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14 -8.0842 1.00000
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16 -7.6893 1.00000
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20 -7.1601 1.00000
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22 -7.0926 1.00000
23 -7.0175 1.00000
24 -7.0138 1.00000
25 -7.0130 1.00000
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27 -7.0018 1.00000
28 -7.0004 1.00000
29 -6.9989 1.00000
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31 -6.8284 1.00000
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34 -6.5451 1.00000
35 -6.2650 1.00000
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55 -6.1013 1.00000
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58 -6.0838 1.00000
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60 -6.0710 1.00000
61 -5.9405 1.00000
62 -5.8924 1.00000
63 -5.8888 1.00000
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65 -5.8821 1.00000
66 -5.8745 1.00000
67 -5.8060 1.00000
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69 -5.7656 1.00000
70 -5.7626 1.00000
71 -5.7603 1.00000
72 -5.7590 1.00000
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74 -5.4226 1.00000
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78 -5.4093 1.00000
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80 -5.3480 1.00000
81 -5.3254 1.00000
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85 -5.2551 1.00000
86 -5.2548 1.00000
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88 -5.2350 1.00000
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91 -5.2152 1.00000
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280 -1.5443 1.00000
281 -1.5326 1.00000
282 -1.5272 1.00000
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286 -1.5100 1.00000
287 -1.5014 1.00000
288 -1.3859 1.00000
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290 -1.3720 1.00000
291 -1.3696 1.00000
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293 -1.3641 1.00000
294 -1.3419 1.00000
295 -1.2711 1.00000
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297 -1.2549 1.00000
298 -1.0778 1.00000
299 -1.0724 1.00000
300 -1.0478 1.00000
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302 -0.8691 1.00000
303 -0.8480 1.00000
304 -0.8425 1.00000
305 -0.8399 1.00000
306 -0.8365 1.00000
307 -0.7923 1.00000
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309 -0.7609 1.00000
310 -0.6528 1.00000
311 -0.6465 1.00000
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313 -0.6371 1.00000
314 -0.6345 1.00000
315 -0.5693 1.00000
316 -0.5398 1.00000
317 -0.5302 1.00000
318 -0.4688 1.00002
319 -0.4449 1.00031
320 -0.4428 1.00038
321 -0.4354 1.00078
322 -0.3382 0.93848
323 -0.3281 0.83562
324 -0.2840 0.16389
325 -0.2809 0.12858
326 -0.2669 0.01439
327 -0.2654 0.00694
328 -0.2641 0.00045
329 -0.2618 -0.00862
330 -0.2616 -0.00957
331 -0.2582 -0.02014
332 -0.2554 -0.02638
333 -0.2550 -0.02712
334 -0.2533 -0.02985
335 -0.2345 -0.03058
336 -0.2177 -0.01572
337 -0.2149 -0.01354
338 -0.2122 -0.01168
339 -0.0643 -0.00000
340 -0.0596 -0.00000
341 -0.0478 -0.00000
342 -0.0403 -0.00000
343 -0.0377 -0.00000
344 -0.0343 -0.00000
345 -0.0310 -0.00000
346 -0.0306 -0.00000
347 -0.0134 -0.00000
348 -0.0119 -0.00000
349 -0.0076 -0.00000
350 -0.0041 -0.00000
351 -0.0016 -0.00000
352 0.0011 -0.00000
353 0.1338 -0.00000
354 0.2585 -0.00000
355 0.2615 -0.00000
356 0.2677 -0.00000
357 0.2869 -0.00000
358 0.2881 -0.00000
359 0.2966 -0.00000
360 0.3965 -0.00000
361 0.6318 -0.00000
362 0.6360 -0.00000
363 0.6882 -0.00000
364 1.7465 0.00000
365 1.7481 0.00000
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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) -37.66603
E6 (eV) : -19.9010
E8 (eV) : -17.7650
% 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 385473.36441384709.28544************ -203.24472 336.68738 152.95469
Hartree395623.41813395028.58001************ -76.70603 223.92274 184.97131
E(xc) -2991.45638 -2992.19823 -3010.91189 -0.50734 0.41458 -0.19592
Local ************************799064.26929 252.02635 -552.99939 -348.47775
n-local 311.11652 310.32621 248.35475 -0.55298 0.74827 -0.96038
augment 3336.16531 3337.44406 3449.30338 1.35425 -0.88884 0.63512
Kinetic 9857.01510 9863.71324 10170.69161 27.47383 -7.54057 11.83510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63606 -39.57221 -26.56869 -0.00036 -0.01926 -0.03420
-------------------------------------------------------------------------------------
Total -63.59092 -63.31123 6.90724 -0.15701 0.32491 0.72798
in kB -32.94372 -32.79883 3.57835 -0.08134 0.16832 0.37713
external pressure = -20.72 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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.433E+00 -.122E+00 0.287E+04 0.439E+00 0.125E+00 -.287E+04 -.124E-01 0.353E-02 -.113E+01 0.139E-03 -.271E-03 -.371E-03
-.136E+00 -.110E+00 0.287E+04 0.133E+00 0.120E+00 -.287E+04 0.107E-02 -.142E-01 -.112E+01 -.132E-03 0.324E-03 -.315E-03
-.437E+00 -.512E+00 0.287E+04 0.431E+00 0.512E+00 -.287E+04 0.112E-01 0.720E-02 -.113E+01 -.786E-04 -.118E-03 -.408E-03
-.161E+00 -.469E+00 0.287E+04 0.157E+00 0.475E+00 -.287E+04 0.132E-02 -.213E-02 -.118E+01 0.347E-03 0.148E-03 -.458E-03
-.420E+00 -.922E-01 0.287E+04 0.415E+00 0.699E-01 -.287E+04 -.242E-02 0.201E-01 -.114E+01 0.685E-03 -.116E-03 -.100E-03
-.101E+01 -.285E+00 0.287E+04 0.944E+00 0.260E+00 -.287E+04 0.478E-01 0.217E-01 -.117E+01 0.672E-03 0.415E-03 -.539E-03
-.789E+00 -.769E-01 0.287E+04 0.785E+00 0.733E-01 -.287E+04 0.289E-02 0.107E-02 -.118E+01 0.192E-03 0.210E-03 -.517E-03
0.297E-01 -.189E+00 0.287E+04 -.502E-01 0.206E+00 -.287E+04 0.126E-01 -.158E-01 -.114E+01 0.334E-03 0.655E-03 0.149E-04
0.122E+00 0.525E+00 0.287E+04 -.124E+00 -.473E+00 -.287E+04 -.233E-03 -.347E-01 -.118E+01 0.162E-03 -.327E-03 -.803E-03
0.375E+00 0.384E+00 0.287E+04 -.363E+00 -.352E+00 -.287E+04 -.168E-01 -.198E-01 -.115E+01 0.124E-03 -.920E-03 -.326E-03
0.162E+00 0.405E+00 0.287E+04 -.159E+00 -.398E+00 -.287E+04 -.159E-02 -.281E-02 -.119E+01 -.378E-03 -.153E-03 -.646E-03
0.485E+00 -.909E-01 0.287E+04 -.504E+00 0.108E+00 -.287E+04 0.202E-01 -.646E-02 -.116E+01 -.184E-03 -.756E-03 -.372E-03
0.256E+00 0.280E+00 0.287E+04 -.213E+00 -.301E+00 -.287E+04 -.298E-01 0.158E-01 -.117E+01 -.274E-03 0.399E-03 -.807E-03
0.400E+00 0.381E-01 0.287E+04 -.396E+00 -.570E-01 -.287E+04 0.357E-02 0.190E-01 -.115E+01 -.700E-03 0.110E-03 -.359E-03
0.700E+00 0.307E+00 0.287E+04 -.670E+00 -.304E+00 -.287E+04 -.246E-01 -.741E-02 -.115E+01 -.731E-03 0.632E-03 -.247E-03
0.801E+00 0.127E+00 0.287E+04 -.801E+00 -.121E+00 -.287E+04 -.322E-02 -.300E-02 -.108E+01 -.177E-03 -.230E-03 0.757E-04
0.487E+00 -.237E+00 0.105E+04 -.490E+00 0.220E+00 -.105E+04 0.236E-03 -.350E-02 -.289E+00 -.231E-03 -.753E-03 -.516E-03
-.168E+01 -.503E+00 0.105E+04 0.170E+01 0.508E+00 -.105E+04 -.955E-02 -.119E-02 -.272E+00 0.629E-03 -.188E-04 -.533E-03
-.182E+01 -.136E+01 0.105E+04 0.181E+01 0.137E+01 -.105E+04 0.811E-02 -.151E-01 -.240E+00 -.656E-05 0.108E-03 -.283E-03
0.262E+01 0.600E-01 0.105E+04 -.262E+01 -.714E-01 -.105E+04 0.314E-01 -.216E-01 -.170E+00 0.310E-03 -.813E-03 -.699E-03
0.196E+00 0.200E+01 0.105E+04 -.226E+00 -.198E+01 -.105E+04 0.171E-01 -.235E-01 -.283E+00 -.915E-03 0.355E-03 -.402E-03
0.296E+01 0.222E+01 0.105E+04 -.297E+01 -.219E+01 -.105E+04 -.908E-02 0.791E-02 -.186E+00 -.444E-03 0.472E-03 -.541E-03
0.126E+00 -.243E+00 0.105E+04 -.111E+00 0.276E+00 -.105E+04 0.112E-03 -.333E-01 -.279E+00 0.365E-03 0.687E-03 -.245E-03
-.100E+01 -.308E-01 0.105E+04 0.108E+01 0.798E-01 -.105E+04 -.536E-02 -.172E-01 -.278E+00 0.108E-02 0.417E-03 -.504E-03
-.271E+01 -.845E+00 0.106E+04 0.270E+01 0.871E+00 -.106E+04 0.165E-01 -.183E-01 -.292E+00 -.274E-03 0.260E-03 -.624E-03
-.679E+00 -.320E+01 0.106E+04 0.684E+00 0.318E+01 -.106E+04 0.581E-02 0.131E-01 -.306E+00 0.198E-03 -.282E-03 -.485E-03
0.171E+01 -.751E+00 0.106E+04 -.173E+01 0.741E+00 -.106E+04 -.153E-01 -.154E-01 -.192E+00 -.666E-03 -.562E-03 -.750E-03
0.188E+01 -.701E+00 0.105E+04 -.188E+01 0.648E+00 -.105E+04 0.596E-02 -.751E-02 -.285E+00 0.387E-04 -.113E-02 -.756E-03
-.279E+01 0.191E+01 0.105E+04 0.279E+01 -.190E+01 -.105E+04 0.240E-01 -.322E-01 -.315E+00 0.500E-03 0.562E-03 -.705E-03
-.336E+00 0.149E+01 0.105E+04 0.331E+00 -.147E+01 -.105E+04 0.164E-01 -.134E-01 -.288E+00 -.313E-03 -.128E-03 -.728E-03
0.616E+00 0.256E+01 0.106E+04 -.680E+00 -.253E+01 -.106E+04 0.152E-01 -.147E-01 -.291E+00 -.114E-02 0.622E-03 -.729E-03
-.135E+00 -.115E+01 0.105E+04 0.148E+00 0.116E+01 -.105E+04 -.101E-01 -.532E-02 -.292E+00 0.863E-03 0.202E-03 -.552E-03
0.159E+01 0.121E+02 -.759E+03 -.181E+01 -.120E+02 0.759E+03 0.227E+00 -.117E+00 0.125E+00 -.861E-03 0.709E-04 -.728E-03
0.111E+02 -.120E+02 -.772E+03 -.111E+02 0.119E+02 0.772E+03 0.204E-02 0.181E+00 0.194E+00 -.794E-04 -.920E-03 -.763E-03
0.153E+02 0.786E+01 -.786E+03 -.151E+02 -.770E+01 0.786E+03 -.267E+00 -.163E+00 0.646E-01 0.309E-03 -.237E-03 -.943E-03
0.599E+01 -.488E+01 -.779E+03 -.597E+01 0.488E+01 0.779E+03 -.247E-01 -.189E-02 0.441E+00 0.736E-04 -.458E-03 -.691E-03
-.217E+01 0.137E+02 -.775E+03 0.222E+01 -.136E+02 0.775E+03 -.474E-01 -.296E-01 0.530E+00 -.102E-02 0.212E-03 -.292E-03
-.648E+00 -.736E-01 -.788E+03 0.665E+00 0.740E-01 0.788E+03 -.110E-01 0.605E-02 0.464E+00 -.645E-03 -.926E-04 -.356E-03
0.406E+01 0.111E+02 -.777E+03 -.406E+01 -.111E+02 0.777E+03 -.346E-02 -.354E-02 0.439E+00 -.487E-03 0.355E-03 -.576E-03
0.475E+01 -.476E+01 -.781E+03 -.470E+01 0.475E+01 0.780E+03 -.453E-01 0.875E-02 0.528E+00 -.318E-03 -.683E-03 -.362E-03
-.105E+02 -.696E+01 -.778E+03 0.105E+02 0.696E+01 0.778E+03 0.931E-02 -.254E-02 0.453E+00 0.141E-03 0.394E-03 -.388E-03
-.127E+02 0.832E+01 -.756E+03 0.127E+02 -.839E+01 0.756E+03 0.182E-02 0.659E-01 0.539E+00 -.308E-03 0.547E-03 -.310E-03
-.644E+01 -.120E+02 -.751E+03 0.642E+01 0.120E+02 0.750E+03 0.192E-01 -.109E-01 0.414E+00 -.133E-03 -.918E-04 -.434E-03
-.325E+01 0.365E+01 -.778E+03 0.328E+01 -.368E+01 0.777E+03 -.331E-01 0.315E-01 0.531E+00 0.864E-03 0.222E-03 -.513E-03
-.512E+01 -.800E+01 -.783E+03 0.512E+01 0.799E+01 0.783E+03 -.692E-02 0.218E-01 0.455E+00 0.345E-03 0.323E-03 -.282E-03
0.197E+01 0.152E+01 -.783E+03 -.200E+01 -.149E+01 0.782E+03 0.365E-01 -.352E-01 0.522E+00 0.944E-03 0.384E-03 -.403E-03
0.977E+00 -.129E+02 -.773E+03 -.104E+01 0.129E+02 0.773E+03 0.627E-01 -.141E-01 0.545E+00 0.619E-03 -.264E-03 -.285E-03
-.393E+01 0.405E+01 -.791E+03 0.392E+01 -.405E+01 0.791E+03 0.134E-01 0.866E-02 0.379E+00 0.565E-03 0.236E-03 -.127E-03
-.385E+02 0.206E+02 -.243E+04 0.391E+02 -.206E+02 0.243E+04 -.514E+00 0.582E-01 0.841E+00 -.370E-03 0.165E-03 -.553E-04
0.436E+01 0.779E+02 -.256E+04 -.417E+01 -.783E+02 0.256E+04 -.204E+00 0.355E+00 0.976E+00 -.608E-03 0.188E-03 -.207E-03
0.584E+02 0.190E+02 -.244E+04 -.585E+02 -.191E+02 0.244E+04 0.103E+00 0.109E+00 0.200E+01 -.151E-04 -.289E-03 -.381E-03
-.314E+02 0.522E+02 -.260E+04 0.315E+02 -.523E+02 0.260E+04 -.167E-02 0.183E-01 0.693E+00 -.173E-03 0.266E-03 0.288E-03
0.105E+02 -.817E+02 -.253E+04 -.103E+02 0.821E+02 0.253E+04 -.192E+00 -.403E+00 0.811E+00 0.198E-03 -.338E-03 -.253E-04
0.487E+01 -.211E+02 -.263E+04 -.488E+01 0.211E+02 0.263E+04 0.152E-01 0.114E-01 0.926E+00 0.293E-03 -.113E-03 0.278E-03
0.423E+02 -.474E+02 -.259E+04 -.424E+02 0.476E+02 0.259E+04 0.143E+00 -.249E+00 0.735E+00 -.383E-04 -.482E-03 -.727E-04
0.146E+01 0.117E+02 -.263E+04 -.146E+01 -.117E+02 0.263E+04 -.592E-02 0.235E-01 0.943E+00 -.562E-03 -.112E-03 0.946E-04
0.322E+02 0.407E+02 -.260E+04 -.324E+02 -.411E+02 0.260E+04 0.203E+00 0.375E+00 0.120E+01 0.172E-03 0.517E-05 -.481E-03
0.358E+02 0.668E+01 -.260E+04 -.362E+02 -.666E+01 0.260E+04 0.390E+00 -.187E-01 0.106E+01 0.300E-03 -.179E-03 -.341E-03
-.610E+01 0.164E+02 -.263E+04 0.609E+01 -.164E+02 0.263E+04 0.550E-02 -.392E-02 0.973E+00 0.610E-03 0.105E-03 -.293E-04
-.521E+02 0.988E+01 -.258E+04 0.522E+02 -.988E+01 0.258E+04 -.548E-01 -.847E-02 0.825E+00 0.796E-04 0.284E-03 -.267E-05
-.549E+01 0.275E+01 -.263E+04 0.549E+01 -.282E+01 0.263E+04 -.148E-02 0.686E-01 0.984E+00 -.252E-03 0.126E-03 -.346E-03
-.436E+02 -.554E+02 -.257E+04 0.436E+02 0.553E+02 0.257E+04 0.114E-03 0.313E-01 0.562E+00 0.510E-04 0.204E-03 -.180E-03
-.768E+00 -.311E+02 -.262E+04 0.796E+00 0.311E+02 0.262E+04 -.270E-01 0.292E-01 0.954E+00 0.521E-03 0.137E-03 -.170E-03
-.104E+02 -.205E+02 -.262E+04 0.104E+02 0.205E+02 0.262E+04 0.374E-01 -.608E-03 0.978E+00 -.210E-03 0.613E-04 -.231E-03
-.454E+02 0.913E+02 -.271E+03 0.493E+02 -.986E+02 0.269E+03 -.376E+01 0.717E+01 0.153E+01 -.105E-04 0.113E-04 0.565E-04
-.460E+02 -.652E+02 -.247E+03 0.499E+02 0.709E+02 0.242E+03 -.364E+01 -.559E+01 0.448E+01 -.442E-05 -.380E-05 0.519E-04
-.353E+02 0.615E+00 -.315E+03 0.419E+02 -.209E+00 0.317E+03 -.686E+01 -.407E+00 -.192E+01 0.187E-04 -.654E-05 0.463E-04
0.559E+02 -.770E+02 -.326E+03 -.598E+02 0.842E+02 0.328E+03 0.383E+01 -.715E+01 -.169E+01 0.363E-05 -.154E-05 0.466E-04
0.641E+01 0.295E+02 -.168E+04 -.359E+02 -.228E+02 0.170E+04 0.290E+02 -.677E+01 -.252E+02 0.238E-04 0.759E-05 0.379E-03
0.140E+03 0.639E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.164E+02 0.373E+02 0.564E+01 0.776E-04 -.805E-04 0.267E-03
-.324E+03 0.342E+02 -.144E+04 0.374E+03 -.374E+02 0.143E+04 -.488E+02 0.366E+01 0.728E+01 -.107E-03 -.203E-04 0.676E-04
0.138E+03 -.240E+03 -.143E+04 -.160E+03 0.281E+03 0.145E+04 0.227E+02 -.400E+02 -.203E+02 0.390E-05 -.575E-04 -.463E-04
0.960E+02 0.163E+03 -.145E+04 -.101E+03 -.173E+03 0.146E+04 0.526E+01 0.780E+01 -.189E+01 -.286E-04 -.306E-04 0.146E-04
-----------------------------------------------------------------------------------------------
-.141E+02 0.383E+01 0.327E+02 -.128E-12 -.284E-13 -.261E-10 0.141E+02 -.383E+01 -.327E+02 -.168E-04 -.160E-03 -.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08687 6.40130 29.04663 -0.007006 0.006747 -0.156880
9.70116 8.80140 29.04657 -0.001352 -0.003742 -0.159379
8.31546 6.40129 29.04670 0.004788 0.007094 -0.155502
6.92942 8.80159 29.04579 -0.002462 0.004050 -0.185476
12.47259 4.00061 29.04673 -0.007154 -0.002342 -0.146325
11.08638 1.60011 29.04570 -0.016037 -0.003024 -0.183588
9.70113 4.00068 29.04583 -0.001695 -0.002305 -0.182885
2.77159 1.60029 29.04667 -0.007668 0.001577 -0.150289
15.24458 8.80217 29.04594 -0.002667 0.017447 -0.177897
13.85865 6.40159 29.04673 -0.004569 0.011068 -0.147122
12.47293 8.80162 29.04588 0.000492 0.004566 -0.179909
5.54365 6.40151 29.04681 0.000562 0.010480 -0.147514
8.31586 1.60011 29.04577 0.012802 -0.004394 -0.183234
6.92980 4.00069 29.04678 0.006860 0.000182 -0.148894
5.54389 1.60014 29.04673 0.004900 -0.003787 -0.148079
4.15768 4.00079 29.04616 -0.003664 0.002053 -0.163657
12.47268 7.20045 2.26810 -0.002777 -0.021188 0.113522
11.08742 4.80107 2.26791 0.013120 0.003457 0.107423
9.70121 7.20093 2.26944 0.002906 -0.007865 0.152777
2.77321 4.79952 2.27150 0.035422 -0.033713 0.209635
11.08648 9.60139 2.26795 -0.013501 -0.005810 0.109276
4.15708 2.40181 2.27094 -0.015526 0.032543 0.193947
2.77239 0.00005 2.26762 0.015621 0.000620 0.098772
1.38845 2.40162 2.26972 0.069173 0.032061 0.158932
8.31549 4.80125 2.26764 0.005407 0.007927 0.099139
6.92986 7.20109 2.26780 0.010537 -0.003359 0.106002
5.54196 4.79983 2.27033 -0.038920 -0.025893 0.173547
4.15763 7.19895 2.26877 -0.001249 -0.061515 0.131035
9.70175 2.39955 2.26781 0.018378 -0.020084 0.105696
8.31578 0.00037 2.26786 0.011282 0.006610 0.105212
6.92759 2.40108 2.26858 -0.050158 0.017397 0.124973
11.08692 0.00047 2.26750 0.003027 0.010188 0.093710
5.53390 3.19817 4.53581 0.004177 0.002428 0.036430
4.15990 5.58849 4.54182 0.002929 0.002265 0.043455
2.78490 3.20190 4.55008 -0.002252 -0.001555 0.039519
12.47349 5.59674 4.52390 0.000607 -0.002437 0.048945
6.93555 0.79645 4.51730 -0.000062 0.004793 0.044305
11.09150 7.99619 4.52143 0.005647 0.006098 0.037996
4.15906 0.79111 4.52141 0.000590 0.005532 0.049353
13.86400 7.99714 4.51642 0.001837 0.001030 0.043765
9.70274 5.59308 4.52486 0.000133 -0.008423 0.037593
8.32183 3.18917 4.51115 -0.005130 -0.000353 0.043943
6.93395 5.60004 4.51778 -0.002019 -0.005738 0.046300
11.09196 3.19306 4.51712 -0.002238 -0.002012 0.047506
8.31573 7.99598 4.52284 -0.007660 0.004937 0.038407
1.38587 0.79737 4.51652 -0.001261 0.002202 0.042526
5.54202 7.99998 4.51419 -0.002439 -0.000565 0.044102
9.70374 0.79461 4.52769 0.001848 0.003683 0.035649
6.95734 3.98621 6.78181 -0.009066 0.006794 0.004110
5.55655 1.56535 6.81327 -0.006161 0.013508 0.002980
4.15979 3.98141 6.88227 0.002361 -0.001811 -0.096517
8.32304 1.58488 6.83347 -0.000063 0.003164 -0.006738
5.55912 6.40839 6.81155 -0.006766 -0.019095 0.009692
15.24847 8.79120 6.82652 0.002756 0.005966 -0.015165
13.85137 6.40470 6.81970 0.006489 -0.010411 -0.005693
12.47877 8.78770 6.82370 -0.003155 0.000234 -0.016320
2.76635 1.56650 6.81588 0.007588 0.014072 0.001620
12.45489 3.99075 6.81983 0.013724 -0.001818 -0.006223
11.08920 1.58732 6.82619 -0.006166 -0.003216 -0.009451
9.70847 3.98801 6.82846 -0.005173 0.003020 -0.011487
9.70525 8.78238 6.82490 -0.004553 0.000977 -0.015586
8.32335 6.39085 6.83733 -0.005519 -0.005911 0.005620
6.93297 8.78814 6.82301 0.001392 -0.002119 -0.017474
11.08699 6.39077 6.82743 -0.001528 -0.001146 -0.016008
7.22297 3.38354 9.60817 0.134011 -0.084174 -0.078624
7.22200 4.89787 9.24130 0.184313 0.185958 -0.363400
5.17968 4.14073 9.38929 -0.191486 0.000033 -0.126835
3.78627 4.90675 9.32162 -0.050570 0.031491 0.039289
6.76401 4.22859 9.79874 -0.505137 -0.049387 -1.292518
4.21354 4.05159 9.11820 -0.092718 -0.035866 0.061167
8.47804 4.47473 11.73671 0.446302 0.440247 0.196015
6.44446 5.71702 12.50202 -0.092081 1.031001 -0.120293
7.04747 4.53356 11.95369 0.147631 -1.510445 1.731075
-----------------------------------------------------------------------------------
total drift: 0.000951 0.000533 -0.000393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1348487541 eV
energy without entropy= -455.1370885673 energy(sigma->0) = -455.13559536
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.203 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.204 7.796
9 0.376 0.216 7.206 7.797
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.204 7.796
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.276 7.198 7.842
26 0.367 0.276 7.198 7.842
27 0.366 0.275 7.198 7.840
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.202 7.843
32 0.367 0.277 7.197 7.841
33 0.366 0.274 7.197 7.837
34 0.365 0.272 7.197 7.834
35 0.366 0.273 7.194 7.833
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.367 0.274 7.199 7.839
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.366 0.273 7.199 7.838
49 0.378 0.223 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.354 0.239 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.151 0.616 0.351 2.118
66 1.146 0.631 0.348 2.125
67 1.134 0.716 0.333 2.184
68 1.169 0.624 0.350 2.142
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.155 0.625 0.000 0.780
73 0.524 0.695 0.118 1.337
--------------------------------------------------
tot 29.45 21.53 462.36 513.34
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): 6242.740
User time (sec): 4996.632
System time (sec): 1246.108
Elapsed time (sec): 6245.642
Maximum memory used (kb): 214660.
Average memory used (kb): N/A
Minor page faults: 177090
Major page faults: 0
Voluntary context switches: 3261