iterations/neb3_max1_image03_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 10:11:25
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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
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 2.77 21 2.77
19 2.77
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.77 26 2.77
19 2.77
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 6 2.77 3 2.77 32 2.77 23 2.77
26 2.77
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.77 24 2.77
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 2.77 32 2.77
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 2.77 18 2.77
29 2.77
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.77 24 2.77
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77
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 28 2.77 17 2.77
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 30 2.77 21 2.77
17 2.77
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 2.77 28 2.77
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.77 29 2.77
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 2.77 31 2.77
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 2.77 21 2.77
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.77 22 2.77
20 2.77
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 2.77 1 2.77 11 2.77
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.77 1 2.77 7 2.77
19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77
5 2.78 10 2.78 34 2.78 35 2.79
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 2.77 15 2.77 11 2.77
22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 39 2.77 31 2.77 23 2.77 33 2.77 21 2.77
16 2.77 8 2.78 15 2.78 35 2.78
23 0.250 1.000 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 2.77 8 2.77 4 2.77
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 2.77 5 2.77 6 2.78 35 2.80
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 14 2.77 3 2.77 7 2.77
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.77 12 2.77 4 2.77
27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77
14 2.78 12 2.78 34 2.78 33 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 2.77 12 2.77 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 18 2.77 25 2.77 24 2.77 31 2.77
6 2.77 13 2.77 48 2.77 7 2.77
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 2.77 13 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.77 9 2.77 4 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 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 43 2.77 40 2.78 27 2.78 47 2.78 20 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 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 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 21 2.76 31 2.77 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 2.77 36 2.77 21 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 45 2.77 38 2.77 22 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 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 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 0.155- 25 2.76 26 2.76 27 2.77 45 2.77 41 2.77 47 2.77 34 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 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 2.77 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 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 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 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 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 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 2.63 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 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 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 51 2.80 36 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 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 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 51 2.79 44 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- 62 2.76 64 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 0.353 0.331- 69 0.98 66 1.54 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.54 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63
69 0.391 0.441 0.339- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.285 0.593 0.430-
73 0.398 0.475 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666656260 0.666673540 0.999940390
0.416666090 0.916663460 0.999939630
0.416666110 0.666673710 0.999940720
0.166661720 0.916671010 0.999930300
0.916658840 0.416663950 0.999943320
0.916650660 0.166661590 0.999930580
0.666664830 0.416664960 0.999931140
0.166658050 0.166666840 0.999942420
0.916652330 0.916688350 0.999932450
0.916653980 0.666681170 0.999942480
0.666663350 0.916671420 0.999932010
0.166660100 0.666679520 0.999942350
0.666682690 0.166660430 0.999930910
0.416673760 0.416666260 0.999942150
0.416674620 0.166661110 0.999942690
0.166661830 0.416668860 0.999937140
0.750002810 0.749973110 0.077947820
0.750004190 0.500004020 0.077945770
0.500002450 0.749988110 0.077961750
0.000053470 0.499956590 0.077984840
0.499984970 0.999990000 0.077946420
0.249958220 0.250039410 0.077979260
0.250011650 0.999997100 0.077942640
0.000045750 0.250034600 0.077966020
0.499995610 0.500009520 0.077941920
0.250009320 0.749994220 0.077943880
0.249968960 0.499966630 0.077970720
0.000028600 0.749928070 0.077953830
0.750026550 0.249970720 0.077944620
0.750003520 0.000007430 0.077944600
0.499936480 0.250016410 0.077952380
0.999988200 0.000011380 0.077940380
0.332581710 0.333071490 0.156122870
0.084167180 0.582047280 0.156323370
0.084436260 0.333469990 0.156618300
0.833589340 0.582903700 0.155700250
0.584081510 0.082933380 0.155469960
0.583997110 0.832783750 0.155618010
0.333931510 0.082365730 0.155613840
0.834015910 0.832899070 0.155437760
0.583870490 0.582529120 0.155736350
0.584523300 0.332145750 0.155254450
0.333784400 0.583262190 0.155484010
0.834165890 0.332555270 0.155463130
0.333666280 0.832763640 0.155665500
0.083472380 0.083032280 0.155445540
0.083262110 0.833198810 0.155358270
0.833854470 0.082742920 0.155831910
0.419959870 0.415129780 0.233400780
0.419678640 0.162995230 0.234523480
0.167816480 0.414677550 0.237000520
0.668162200 0.165053100 0.235225380
0.167660060 0.667487630 0.234452460
0.917542800 0.915586800 0.234991730
0.915774260 0.667078840 0.234749340
0.667910810 0.915239090 0.234896600
0.167923530 0.163114310 0.234618790
0.915517520 0.415636850 0.234758540
0.917539830 0.165324940 0.234978370
0.667995500 0.415342060 0.235057040
0.418029680 0.914679990 0.234936870
0.417922220 0.665620350 0.235348360
0.167666620 0.915287050 0.234872150
0.667192800 0.665598040 0.235023940
0.474940450 0.352879860 0.330666800
0.396350880 0.509350430 0.318469700
0.252023770 0.431308880 0.323237110
0.086002200 0.511291410 0.320818910
0.391075390 0.440729120 0.338535740
0.169127360 0.422149490 0.313801810
0.531673240 0.464820360 0.403906540
0.284648310 0.593143710 0.430326160
0.398003960 0.475486690 0.409773170
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66665626 0.66667354 0.99994039
0.41666609 0.91666346 0.99993963
0.41666611 0.66667371 0.99994072
0.16666172 0.91667101 0.99993030
0.91665884 0.41666395 0.99994332
0.91665066 0.16666159 0.99993058
0.66666483 0.41666496 0.99993114
0.16665805 0.16666684 0.99994242
0.91665233 0.91668835 0.99993245
0.91665398 0.66668117 0.99994248
0.66666335 0.91667142 0.99993201
0.16666010 0.66667952 0.99994235
0.66668269 0.16666043 0.99993091
0.41667376 0.41666626 0.99994215
0.41667462 0.16666111 0.99994269
0.16666183 0.41666886 0.99993714
0.75000281 0.74997311 0.07794782
0.75000419 0.50000402 0.07794577
0.50000245 0.74998811 0.07796175
0.00005347 0.49995659 0.07798484
0.49998497 0.99999000 0.07794642
0.24995822 0.25003941 0.07797926
0.25001165 0.99999710 0.07794264
0.00004575 0.25003460 0.07796602
0.49999561 0.50000952 0.07794192
0.25000932 0.74999422 0.07794388
0.24996896 0.49996663 0.07797072
0.00002860 0.74992807 0.07795383
0.75002655 0.24997072 0.07794462
0.75000352 0.00000743 0.07794460
0.49993648 0.25001641 0.07795238
0.99998820 0.00001138 0.07794038
0.33258171 0.33307149 0.15612287
0.08416718 0.58204728 0.15632337
0.08443626 0.33346999 0.15661830
0.83358934 0.58290370 0.15570025
0.58408151 0.08293338 0.15546996
0.58399711 0.83278375 0.15561801
0.33393151 0.08236573 0.15561384
0.83401591 0.83289907 0.15543776
0.58387049 0.58252912 0.15573635
0.58452330 0.33214575 0.15525445
0.33378440 0.58326219 0.15548401
0.83416589 0.33255527 0.15546313
0.33366628 0.83276364 0.15566550
0.08347238 0.08303228 0.15544554
0.08326211 0.83319881 0.15535827
0.83385447 0.08274292 0.15583191
0.41995987 0.41512978 0.23340078
0.41967864 0.16299523 0.23452348
0.16781648 0.41467755 0.23700052
0.66816220 0.16505310 0.23522538
0.16766006 0.66748763 0.23445246
0.91754280 0.91558680 0.23499173
0.91577426 0.66707884 0.23474934
0.66791081 0.91523909 0.23489660
0.16792353 0.16311431 0.23461879
0.91551752 0.41563685 0.23475854
0.91753983 0.16532494 0.23497837
0.66799550 0.41534206 0.23505704
0.41802968 0.91467999 0.23493687
0.41792222 0.66562035 0.23534836
0.16766662 0.91528705 0.23487215
0.66719280 0.66559804 0.23502394
0.47494045 0.35287986 0.33066680
0.39635088 0.50935043 0.31846970
0.25202377 0.43130888 0.32323711
0.08600220 0.51129141 0.32081891
0.39107539 0.44072912 0.33853574
0.16912736 0.42214949 0.31380181
0.53167324 0.46482036 0.40390654
0.28464831 0.59314371 0.43032616
0.39800396 0.47548669 0.40977317
position of ions in cartesian coordinates (Angst):
11.08682272 6.40109069 29.05067820
9.70101333 8.80137817 29.05065612
8.31520787 6.40109233 29.05068778
6.92928173 8.80145067 29.05038506
12.47266066 4.00061435 29.05076332
11.08669438 1.60020743 29.05039319
9.70100767 4.00062405 29.05040946
2.77163043 1.60025784 29.05073717
15.24444874 8.80161716 29.05044752
13.85856473 6.40116395 29.05073892
12.47275207 8.80145460 29.05043474
5.54344845 6.40114811 29.05073514
8.31531807 1.60019629 29.05040278
6.92938888 4.00063653 29.05072933
5.54350737 1.60020282 29.05074502
4.15754603 4.00066150 29.05058378
12.47264458 7.20089460 2.26457203
11.08696873 4.80080712 2.26451247
9.70099875 7.20103863 2.26497673
2.77207718 4.80035172 2.26564755
11.08667792 9.60144103 2.26453135
4.15734275 2.40076266 2.26548543
8.31528808 9.60150921 2.26442153
1.38656153 2.40071648 2.26510078
8.31517910 4.80085993 2.26440062
6.92938379 7.20109729 2.26445756
5.54292088 4.80044812 2.26523733
4.15750584 7.20046215 2.26474663
9.70116954 2.40010313 2.26447906
8.31525521 0.00007134 2.26447848
6.92869922 2.40054182 2.26470451
11.08683225 0.00010927 2.26435588
5.53366531 3.19799825 4.53574563
4.15970310 5.58854852 4.54157064
2.78471059 3.20182446 4.55013907
12.47321916 5.59677147 4.52346750
6.93539033 0.79628792 4.51677702
11.09121263 7.99600403 4.52107823
4.15885556 0.79083761 4.52095708
13.86378533 7.99711128 4.51584153
9.70253478 5.59317493 4.52451629
8.32178473 3.18910972 4.51051594
6.93391905 5.60021353 4.51718521
11.09181731 3.19304175 4.51657859
8.31570828 7.99581094 4.52245793
1.38573522 0.79723751 4.51606756
5.54191463 7.99998924 4.51353216
9.70354235 0.79445921 4.52729254
6.95730426 3.98588396 6.78085516
5.55649102 1.56500474 6.81347230
4.15930879 3.98154186 6.88543628
8.32281110 1.58476345 6.83386418
5.55901462 6.40890721 6.81140900
15.24821491 8.79104058 6.82707609
13.85101583 6.40498220 6.82003408
12.47864249 8.78770203 6.82431233
2.76596740 1.56614809 6.81624128
12.45431328 3.99075261 6.82030136
11.08914287 1.58737354 6.82668795
9.70842724 3.98792218 6.82897350
9.70513605 8.78233381 6.82548227
8.32329499 6.39097845 6.83743705
6.93275104 8.78816252 6.82360200
11.08680930 6.39076424 6.82801187
7.22178913 3.38818905 9.60666745
7.21786121 4.89054703 9.25231230
5.18510154 4.14122819 9.39081705
3.78781616 4.90918342 9.32056251
6.77897358 4.23167697 9.83527912
4.21526272 4.05328397 9.11669885
8.47131646 4.46298991 11.73445841
6.44392984 5.69509131 12.50201204
7.04846679 4.56540307 11.90489815
--------------------------------------------------------------------------------------------------------
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 4764 (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) : 0.4225232E+04 (-0.2538882E+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] -14408.076546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793265
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400491.03623028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62820827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00089960
eigenvalues EBANDS = 2456.87444536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.23221051 eV
energy without entropy = 4225.23131092 energy(sigma->0) = 4225.23191065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329421E+04 (-0.3930726E+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] -14408.076546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793265
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400491.03623028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62820827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00106770
eigenvalues EBANDS = -1872.54452790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.18873004 eV
energy without entropy = -104.18766235 energy(sigma->0) = -104.18837414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3217959E+03 (-0.3013045E+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] -14408.076546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793265
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400491.03623028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62820827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01384409
eigenvalues EBANDS = -2194.35530519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.98459555 eV
energy without entropy = -425.99843964 energy(sigma->0) = -425.98921024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8461256E+01 (-0.8357028E+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] -14408.076546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793265
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400491.03623028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62820827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01750720
eigenvalues EBANDS = -2202.82022392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.44585116 eV
energy without entropy = -434.46335836 energy(sigma->0) = -434.45168690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2876399E+00 (-0.2868543E+00)
number of electron 674.0000014 magnetization 69.8032125
augmentation part 188.7263896 magnetization 54.5120715
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.076546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10243E+02 rms(broyden)= 0.10243E+02
rms(prec ) = 0.10308E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793265
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400491.03623028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62820827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01753237
eigenvalues EBANDS = -2203.10788899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73349107 eV
energy without entropy = -434.75102344 energy(sigma->0) = -434.73933519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.5547249E+02 (-0.1096749E+02)
number of electron 674.0000015 magnetization 66.4186703
augmentation part 198.5459850 magnetization 48.5973063
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.283682 electrons x Angstroem
Tr[quadrupol] -14397.993138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002354 eV
added-field ion interaction 5.139530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69500E+01 rms(broyden)= 0.69498E+01
rms(prec ) = 0.72022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
1.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.78935708
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399754.52699378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.04694322
PAW double counting = 52310.45962088 -50602.04889705
entropy T*S EENTRO = 0.00469689
eigenvalues EBANDS = -2807.25076150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.26100306 eV
energy without entropy = -379.26569994 energy(sigma->0) = -379.26256869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.2325145E+03 (-0.2539440E+02)
number of electron 674.0000014 magnetization 64.3626987
augmentation part 189.2263239 magnetization 46.4656062
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.023982 electrons x Angstroem
Tr[quadrupol] -14414.291274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.473719 eV
added-field ion interaction -84.909412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11426E+02 rms(broyden)= 0.11425E+02
rms(prec ) = 0.14278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
1.3270 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.26905049
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400506.70837003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.12074423
PAW double counting = 57686.91593517 -56024.35889501
entropy T*S EENTRO = -0.00184944
eigenvalues EBANDS = -2138.27712000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -611.77547337 eV
energy without entropy = -611.77362393 energy(sigma->0) = -611.77485689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) : 0.8872691E+02 (-0.1160065E+02)
number of electron 674.0000016 magnetization 62.5190447
augmentation part 198.2485602 magnetization 48.4190009
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.724331 electrons x Angstroem
Tr[quadrupol] -14415.343972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.405793 eV
added-field ion interaction 134.146743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91165E+01 rms(broyden)= 0.91157E+01
rms(prec ) = 0.11089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
1.6101 0.4197 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1487.39313073
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400105.65368056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87529037
PAW double counting = 60292.74384379 -58659.66343283
entropy T*S EENTRO = 0.01735121
eigenvalues EBANDS = -2642.02609908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.04856517 eV
energy without entropy = -523.06591637 energy(sigma->0) = -523.05434890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.1323745E+03 (-0.5277678E+01)
number of electron 674.0000015 magnetization 60.1335765
augmentation part 201.7828236 magnetization 46.5015653
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.392330 electrons x Angstroem
Tr[quadrupol] -14400.171108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004503 eV
added-field ion interaction -12.960780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41219E+01 rms(broyden)= 0.41206E+01
rms(prec ) = 0.53252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
1.8884 0.6363 0.4222 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.68689769
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399762.26841243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.64895819
PAW double counting = 62018.31986825 -60403.36812011
entropy T*S EENTRO = -0.02230196
eigenvalues EBANDS = -2690.93598153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.67406068 eV
energy without entropy = -390.65175873 energy(sigma->0) = -390.66662670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) :-0.4859521E+01 (-0.2970240E+01)
number of electron 674.0000016 magnetization 58.8344912
augmentation part 200.5091335 magnetization 42.1401984
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.612407 electrons x Angstroem
Tr[quadrupol] -14414.692492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010972 eV
added-field ion interaction 23.885483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43851E+01 rms(broyden)= 0.43849E+01
rms(prec ) = 0.55519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
2.0426 0.7488 0.3697 0.3697 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.52669235
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400133.41254065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.57354383
PAW double counting = 62381.70710483 -60760.66330807
entropy T*S EENTRO = -0.00898625
eigenvalues EBANDS = -2366.52111908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.53358182 eV
energy without entropy = -395.52459557 energy(sigma->0) = -395.53058640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9882
total energy-change (2. order) : 0.1945643E+02 (-0.9918051E+00)
number of electron 674.0000015 magnetization 57.3779654
augmentation part 200.8749300 magnetization 40.4006278
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.449433 electrons x Angstroem
Tr[quadrupol] -14409.580259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005909 eV
added-field ion interaction -9.483407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15728E+01 rms(broyden)= 0.15725E+01
rms(prec ) = 0.17255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
2.0147 0.7246 0.7246 0.1334 0.2960 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.16286454
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400055.48938675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.62445451
PAW double counting = 62789.87440953 -61172.33472870
entropy T*S EENTRO = 0.00052968
eigenvalues EBANDS = -2388.18033054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.07715653 eV
energy without entropy = -376.07768621 energy(sigma->0) = -376.07733309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.2344094E+01 (-0.2259997E+00)
number of electron 674.0000015 magnetization 56.2885714
augmentation part 200.8462132 magnetization 39.4817717
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.188346 electrons x Angstroem
Tr[quadrupol] -14409.498531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001038 eV
added-field ion interaction 4.536205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15429E+01 rms(broyden)= 0.15428E+01
rms(prec ) = 0.18354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
2.0250 0.7550 0.7550 0.5127 0.2940 0.2940 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18734783
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400052.78023428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52704502
PAW double counting = 62802.35405065 -61183.38942681
entropy T*S EENTRO = 0.00065694
eigenvalues EBANDS = -2407.58572090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.42125033 eV
energy without entropy = -378.42190727 energy(sigma->0) = -378.42146931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) :-0.7118900E+00 (-0.1348640E+00)
number of electron 674.0000015 magnetization 54.5385740
augmentation part 200.8581044 magnetization 38.5292715
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.192060 electrons x Angstroem
Tr[quadrupol] -14407.532801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001079 eV
added-field ion interaction 4.052629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12454E+01 rms(broyden)= 0.12454E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
2.0598 0.8512 0.8512 0.6887 0.3186 0.3186 0.1329 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70373127
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400010.80652364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.97125269
PAW double counting = 62833.17603877 -61214.20578432
entropy T*S EENTRO = -0.00840421
eigenvalues EBANDS = -2449.22848206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.13314028 eV
energy without entropy = -379.12473608 energy(sigma->0) = -379.13033888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.2692017E+01 (-0.8368974E-01)
number of electron 674.0000015 magnetization 51.6017396
augmentation part 200.8451848 magnetization 35.6579984
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.269018 electrons x Angstroem
Tr[quadrupol] -14406.072611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002117 eV
added-field ion interaction 6.479151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10045E+01 rms(broyden)= 0.10045E+01
rms(prec ) = 0.10480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
2.1559 0.9705 0.9705 0.9151 0.3993 0.3993 0.1329 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.12921437
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399986.33273765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.81953279
PAW double counting = 62899.49269595 -61280.72041185
entropy T*S EENTRO = -0.00164799
eigenvalues EBANDS = -2476.47683424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82515741 eV
energy without entropy = -381.82350942 energy(sigma->0) = -381.82460808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.4052333E+01 (-0.5564407E-01)
number of electron 674.0000015 magnetization 49.2910864
augmentation part 200.7487166 magnetization 33.7266207
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.382004 electrons x Angstroem
Tr[quadrupol] -14405.521422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004269 eV
added-field ion interaction 10.340139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99421E+00 rms(broyden)= 0.99419E+00
rms(prec ) = 0.11252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.1004 1.2179 0.8509 0.8509 0.5652 0.5652 0.1329 0.2967 0.2967 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.98805038
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399992.19907059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17139970
PAW double counting = 63006.71304854 -61388.30992667
entropy T*S EENTRO = -0.01124649
eigenvalues EBANDS = -2475.49477600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.87748991 eV
energy without entropy = -385.86624342 energy(sigma->0) = -385.87374108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.2629779E+01 (-0.7428389E-01)
number of electron 674.0000015 magnetization 46.0131460
augmentation part 200.4948042 magnetization 30.8590672
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.418606 electrons x Angstroem
Tr[quadrupol] -14405.956448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005126 eV
added-field ion interaction 12.579833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93242E+00 rms(broyden)= 0.93240E+00
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7454
1.9858 1.9858 0.7987 0.7987 0.8701 0.5461 0.1329 0.3089 0.3089 0.2490
0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.22688743
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400019.27291674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.89936216
PAW double counting = 62954.10825737 -61334.51275888
entropy T*S EENTRO = -0.00502758
eigenvalues EBANDS = -2453.21610371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.50726874 eV
energy without entropy = -388.50224116 energy(sigma->0) = -388.50559288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11704
total energy-change (2. order) :-0.4095091E+01 (-0.1427758E+00)
number of electron 674.0000015 magnetization 43.1532255
augmentation part 200.2008526 magnetization 29.0120930
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.443956 electrons x Angstroem
Tr[quadrupol] -14407.207393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005766 eV
added-field ion interaction 23.938500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69500E+00 rms(broyden)= 0.69497E+00
rms(prec ) = 0.74941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
2.1874 2.1874 0.8508 0.8508 0.8934 0.5716 0.1329 0.3602 0.3602 0.2876
0.2474 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.58491447
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400054.47835874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.50997258
PAW double counting = 62798.79224983 -61177.02703310
entropy T*S EENTRO = -0.00933054
eigenvalues EBANDS = -2433.23980500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.60235930 eV
energy without entropy = -392.59302876 energy(sigma->0) = -392.59924912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.3566727E+01 (-0.9011788E-01)
number of electron 674.0000015 magnetization 39.4513874
augmentation part 200.1161184 magnetization 26.4083761
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.427202 electrons x Angstroem
Tr[quadrupol] -14407.741681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005339 eV
added-field ion interaction 19.211223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64501E+00 rms(broyden)= 0.64499E+00
rms(prec ) = 0.66539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
2.3619 2.3619 0.8937 0.8937 0.8520 0.6555 0.4554 0.1329 0.3460 0.2888
0.2888 0.2120 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.85806488
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400075.21065572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.02355937
PAW double counting = 62708.35186531 -61085.77172404
entropy T*S EENTRO = -0.01770548
eigenvalues EBANDS = -2409.66752165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.16908612 eV
energy without entropy = -396.15138064 energy(sigma->0) = -396.16318429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11710
total energy-change (2. order) :-0.3528419E+01 (-0.1048118E+00)
number of electron 674.0000015 magnetization 36.3620221
augmentation part 200.1055869 magnetization 24.5009188
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.392886 electrons x Angstroem
Tr[quadrupol] -14408.858153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004516 eV
added-field ion interaction 20.012512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66128E+00 rms(broyden)= 0.66126E+00
rms(prec ) = 0.74064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
2.5581 2.5581 1.0244 1.0244 0.7580 0.7580 0.6648 0.5284 0.1329 0.2989
0.2989 0.2767 0.2110 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.66017664
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400096.71230140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.60839121
PAW double counting = 62651.24485614 -61028.50267083
entropy T*S EENTRO = -0.01836488
eigenvalues EBANDS = -2390.24262309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.69750500 eV
energy without entropy = -399.67914012 energy(sigma->0) = -399.69138337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.2097724E+01 (-0.6673275E-01)
number of electron 674.0000015 magnetization 30.6891179
augmentation part 200.0734925 magnetization 20.0253144
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.331769 electrons x Angstroem
Tr[quadrupol] -14409.105079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003220 eV
added-field ion interaction 13.929748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58763E+00 rms(broyden)= 0.58763E+00
rms(prec ) = 0.64188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
4.3743 2.2875 1.2173 1.2173 0.7962 0.7962 0.7893 0.4746 0.1329 0.3822
0.3004 0.3004 0.2479 0.2110 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.57870846
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400106.89802662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.10871628
PAW double counting = 62656.73277201 -61034.40992624
entropy T*S EENTRO = -0.01076728
eigenvalues EBANDS = -2374.16173672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.79522891 eV
energy without entropy = -401.78446162 energy(sigma->0) = -401.79163981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12613
total energy-change (2. order) :-0.4158218E+01 (-0.1824699E+00)
number of electron 674.0000015 magnetization 25.3609416
augmentation part 199.9270697 magnetization 17.0431623
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.237279 electrons x Angstroem
Tr[quadrupol] -14409.889513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001647 eV
added-field ion interaction 9.254516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54290E+00 rms(broyden)= 0.54288E+00
rms(prec ) = 0.56620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9497
5.2681 2.3434 1.2911 1.2911 0.8126 0.8126 0.8039 0.4615 0.4615 0.1329
0.3077 0.3077 0.2467 0.2467 0.2090 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.90505033
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400124.88212482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.07294629
PAW double counting = 62612.62198187 -60990.40214661
entropy T*S EENTRO = -0.02394903
eigenvalues EBANDS = -2352.51023567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.95344643 eV
energy without entropy = -405.92949740 energy(sigma->0) = -405.94546342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12362
total energy-change (2. order) :-0.3453565E+01 (-0.1225231E+00)
number of electron 674.0000015 magnetization 22.7185232
augmentation part 199.8540897 magnetization 16.7140810
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.138683 electrons x Angstroem
Tr[quadrupol] -14410.454231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 4.995232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57209E+00 rms(broyden)= 0.57208E+00
rms(prec ) = 0.59337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
5.3593 2.3571 1.3046 1.3046 0.8159 0.8159 0.7990 0.4573 0.4573 0.3062
0.3062 0.1329 0.2309 0.2309 0.2041 0.1923 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.64685019
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400130.17237550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36195469
PAW double counting = 62496.44184561 -60873.77050674
entropy T*S EENTRO = -0.02956152
eigenvalues EBANDS = -2344.15024908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40701114 eV
energy without entropy = -409.37744962 energy(sigma->0) = -409.39715730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.1274843E+01 (-0.2985211E-01)
number of electron 674.0000015 magnetization 23.4821356
augmentation part 199.8166235 magnetization 18.7927855
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.105993 electrons x Angstroem
Tr[quadrupol] -14410.844222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction 3.501519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58527E+00 rms(broyden)= 0.58526E+00
rms(prec ) = 0.61390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9042
5.4546 2.3154 1.2858 1.2858 0.8164 0.8164 0.5957 0.8225 0.4794 0.4794
0.1329 0.3148 0.3148 0.2609 0.2609 0.2300 0.2111 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.15337170
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400133.60234658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35902408
PAW double counting = 62437.40039744 -60814.50207915
entropy T*S EENTRO = -0.02366744
eigenvalues EBANDS = -2339.73158543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68185416 eV
energy without entropy = -410.65818672 energy(sigma->0) = -410.67396501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) : 0.1036864E+00 (-0.3216625E-02)
number of electron 674.0000015 magnetization 25.9162986
augmentation part 199.8305837 magnetization 20.7908343
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.117548 electrons x Angstroem
Tr[quadrupol] -14410.734312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 3.883238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58963E+00 rms(broyden)= 0.58963E+00
rms(prec ) = 0.61939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9389
5.6332 2.2701 1.6297 1.2911 1.2911 0.8256 0.8256 0.8458 0.4910 0.4910
0.1329 0.3495 0.3495 0.2914 0.2914 0.2453 0.2105 0.1991 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.53501509
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400133.39358833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42154453
PAW double counting = 62451.45520898 -60828.59990181
entropy T*S EENTRO = -0.02641665
eigenvalues EBANDS = -2340.23506075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57816772 eV
energy without entropy = -410.55175107 energy(sigma->0) = -410.56936217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) : 0.8362558E+00 (-0.1620137E-01)
number of electron 674.0000015 magnetization 30.3947987
augmentation part 199.8862089 magnetization 23.7050956
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.150467 electrons x Angstroem
Tr[quadrupol] -14410.448575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000662 eV
added-field ion interaction 4.970743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53308E+00 rms(broyden)= 0.53307E+00
rms(prec ) = 0.56034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
5.8057 3.6959 2.1795 1.3226 1.3226 0.8376 0.8376 0.7976 0.5843 0.5685
0.5685 0.1329 0.3521 0.3024 0.3024 0.2540 0.2540 0.2099 0.1988 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.62226131
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400132.35016975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.16299947
PAW double counting = 62484.08828634 -60861.31970417
entropy T*S EENTRO = -0.03146376
eigenvalues EBANDS = -2342.17915258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74191192 eV
energy without entropy = -409.71044816 energy(sigma->0) = -409.73142400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12260
total energy-change (2. order) : 0.5451416E+00 (-0.2218169E-01)
number of electron 674.0000015 magnetization 35.1037987
augmentation part 199.8994292 magnetization 26.2033003
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.191072 electrons x Angstroem
Tr[quadrupol] -14410.066321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001068 eV
added-field ion interaction 5.742050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53643E+00 rms(broyden)= 0.53642E+00
rms(prec ) = 0.55856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
5.5538 5.4281 2.1849 1.3465 1.3465 0.8408 0.8408 0.7387 0.7387 0.5570
0.5570 0.3767 0.3054 0.3054 0.1329 0.2572 0.2572 0.2199 0.2110 0.1984
0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.39316309
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400131.94202284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.81740687
PAW double counting = 62544.48670532 -60922.02902218
entropy T*S EENTRO = -0.01565990
eigenvalues EBANDS = -2343.17237191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.19677034 eV
energy without entropy = -409.18111044 energy(sigma->0) = -409.19155037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11800
total energy-change (2. order) : 0.6213154E+00 (-0.1522323E-01)
number of electron 674.0000015 magnetization 25.9850042
augmentation part 199.8964585 magnetization 15.7092451
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.214622 electrons x Angstroem
Tr[quadrupol] -14409.690030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001348 eV
added-field ion interaction 6.449774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63884E+00 rms(broyden)= 0.63883E+00
rms(prec ) = 0.65271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
7.0554 2.1021 1.5215 1.5215 1.3607 1.3607 0.8297 0.8297 0.8414 0.8414
0.5230 0.5230 0.4166 0.1329 0.3094 0.3094 0.2825 0.2594 0.2433 0.2102
0.1987 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.10060758
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400129.82625999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.64964568
PAW double counting = 62583.85138483 -60961.49184637
entropy T*S EENTRO = -0.00597920
eigenvalues EBANDS = -2346.11803871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57545497 eV
energy without entropy = -408.56947577 energy(sigma->0) = -408.57346190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13591
total energy-change (2. order) :-0.2026372E+01 (-0.7807384E-01)
number of electron 674.0000015 magnetization 21.2587989
augmentation part 199.8676762 magnetization 14.4027374
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.156865 electrons x Angstroem
Tr[quadrupol] -14410.378073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000720 eV
added-field ion interaction 4.714078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60421E+00 rms(broyden)= 0.60419E+00
rms(prec ) = 0.62311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
8.2858 2.1337 2.1337 2.0945 1.3825 1.3825 0.9210 0.9210 0.8247 0.8247
0.5682 0.4773 0.4773 0.1329 0.3154 0.3154 0.2830 0.2830 0.2465 0.2465
0.2100 0.1987 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.36553913
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400128.54494447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50243307
PAW double counting = 62525.59689660 -60903.45013802
entropy T*S EENTRO = -0.03156171
eigenvalues EBANDS = -2345.30508270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60182688 eV
energy without entropy = -410.57026517 energy(sigma->0) = -410.59130631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12906
total energy-change (2. order) :-0.1322646E+01 (-0.3261475E-01)
number of electron 674.0000015 magnetization 11.1007380
augmentation part 199.8500523 magnetization 6.5435632
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.124081 electrons x Angstroem
Tr[quadrupol] -14410.427319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction 3.728837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69274E+00 rms(broyden)= 0.69273E+00
rms(prec ) = 0.71424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
10.4692 2.5195 2.5195 2.1155 1.3507 1.3507 1.0013 1.0013 0.8220 0.8220
0.5801 0.4904 0.4904 0.1329 0.3262 0.3262 0.2949 0.2949 0.2499 0.2499
0.2099 0.1988 0.1735 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38056802
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400116.56019176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18949763
PAW double counting = 62484.41017896 -60862.39691240
entropy T*S EENTRO = -0.01985046
eigenvalues EBANDS = -2356.19279445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92447325 eV
energy without entropy = -411.90462279 energy(sigma->0) = -411.91785643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14098
total energy-change (2. order) :-0.1069116E+01 (-0.6520938E-01)
number of electron 674.0000015 magnetization 2.0764419
augmentation part 199.9027522 magnetization 0.2439218
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.089753 electrons x Angstroem
Tr[quadrupol] -14410.589593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 2.965010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47334E+00 rms(broyden)= 0.47332E+00
rms(prec ) = 0.49053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
15.1224 2.4870 2.4870 2.1117 1.2585 1.2585 1.0495 1.0495 0.8224 0.8224
0.5482 0.5482 0.5407 0.1329 0.3637 0.3637 0.3046 0.3046 0.2727 0.2583
0.2410 0.2101 0.1987 0.1732 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61695498
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400090.67981496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96932165
PAW double counting = 62387.94584339 -60766.01865755
entropy T*S EENTRO = 0.01509271
eigenvalues EBANDS = -2381.10736033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99358890 eV
energy without entropy = -413.00868161 energy(sigma->0) = -412.99861980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13505
total energy-change (2. order) :-0.1132506E+01 (-0.4126966E-01)
number of electron 674.0000015 magnetization 1.9388611
augmentation part 200.0077171 magnetization 1.6794223
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.064220 electrons x Angstroem
Tr[quadrupol] -14410.797328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 2.121527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44311E+00 rms(broyden)= 0.44310E+00
rms(prec ) = 0.48238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
15.3980 2.3993 2.3993 2.0804 1.3388 1.3388 0.9686 0.9686 0.8303 0.8303
0.5437 0.5231 0.5231 0.3940 0.3940 0.1329 0.3237 0.3237 0.2949 0.2949
0.2492 0.2492 0.2100 0.1987 0.1733 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.77358755
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400069.62552007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72593098
PAW double counting = 62316.76186452 -60695.02373397
entropy T*S EENTRO = 0.00991847
eigenvalues EBANDS = -2401.01317361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12609491 eV
energy without entropy = -414.13601338 energy(sigma->0) = -414.12940107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) : 0.9807334E-01 (-0.2607228E-02)
number of electron 674.0000015 magnetization 3.7302648
augmentation part 200.0151484 magnetization 3.6113106
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.049185 electrons x Angstroem
Tr[quadrupol] -14410.767439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 1.624844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39023E+00 rms(broyden)= 0.39023E+00
rms(prec ) = 0.42638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
15.3914 2.4762 2.4762 1.9694 1.5352 1.5352 0.9010 0.9010 0.8506 0.8506
0.7928 0.7928 0.5664 0.5137 0.5137 0.1329 0.3379 0.3379 0.3034 0.3034
0.2749 0.2552 0.2440 0.2101 0.1987 0.1743 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27695450
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400066.68320237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82869888
PAW double counting = 62326.27517140 -60704.62428069
entropy T*S EENTRO = 0.00876538
eigenvalues EBANDS = -2403.37515988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02802157 eV
energy without entropy = -414.03678695 energy(sigma->0) = -414.03094337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.5499436E+00 (-0.5072384E-02)
number of electron 674.0000015 magnetization 3.2966568
augmentation part 200.0149828 magnetization 2.8856179
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.045789 electrons x Angstroem
Tr[quadrupol] -14410.439511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 1.512657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30584E+00 rms(broyden)= 0.30584E+00
rms(prec ) = 0.33976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
17.0272 2.4733 2.4733 1.7468 1.7468 1.7184 1.0616 1.0616 0.8133 0.8133
0.7859 0.7859 0.5629 0.5629 0.5370 0.4063 0.1329 0.3499 0.3063 0.3063
0.2901 0.2551 0.2416 0.2416 0.2101 0.1987 0.1740 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16477637
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400056.01043453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20369620
PAW double counting = 62378.79932548 -60757.51085132
entropy T*S EENTRO = 0.00656817
eigenvalues EBANDS = -2413.49607675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57796516 eV
energy without entropy = -414.58453333 energy(sigma->0) = -414.58015455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10972
total energy-change (2. order) :-0.4930570E+00 (-0.3623710E-02)
number of electron 674.0000015 magnetization 1.6711126
augmentation part 200.0498458 magnetization 1.3755455
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.064686 electrons x Angstroem
Tr[quadrupol] -14410.016015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 2.136938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27504E+00 rms(broyden)= 0.27504E+00
rms(prec ) = 0.31903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
18.9873 2.3196 2.3196 1.9750 1.9750 1.4569 1.2442 1.2442 0.7777 0.7777
0.7721 0.7721 0.6423 0.6423 0.4631 0.4631 0.3724 0.1329 0.3091 0.3091
0.2914 0.2843 0.2534 0.2443 0.2100 0.1987 0.1891 0.1742 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78899640
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400034.85972093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51068624
PAW double counting = 62410.79814176 -60789.95969965
entropy T*S EENTRO = 0.00512210
eigenvalues EBANDS = -2434.61957928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07102215 eV
energy without entropy = -415.07614425 energy(sigma->0) = -415.07272952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10732
total energy-change (2. order) :-0.2686064E+00 (-0.2643830E-02)
number of electron 674.0000015 magnetization 1.0057050
augmentation part 200.0941963 magnetization 1.0396673
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.079799 electrons x Angstroem
Tr[quadrupol] -14409.772931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction 4.779016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22684E+00 rms(broyden)= 0.22684E+00
rms(prec ) = 0.27388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
21.1223 2.1419 2.1419 2.1739 2.1739 1.3976 1.3976 1.3838 0.8262 0.8262
0.7751 0.7751 0.7213 0.7213 0.5079 0.4586 0.4586 0.1329 0.3373 0.3056
0.3056 0.3011 0.2629 0.2536 0.2439 0.2101 0.1987 0.1743 0.1720 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43101104
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -400012.14917178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02682933
PAW double counting = 62415.77564064 -60795.24447642
entropy T*S EENTRO = 0.00592503
eigenvalues EBANDS = -2459.45041760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33962855 eV
energy without entropy = -415.34555358 energy(sigma->0) = -415.34160356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) :-0.3149199E+00 (-0.1869862E-02)
number of electron 674.0000015 magnetization 1.4083792
augmentation part 200.1293165 magnetization 1.5460929
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.106198 electrons x Angstroem
Tr[quadrupol] -14409.003224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction 5.092553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17958E+00 rms(broyden)= 0.17958E+00
rms(prec ) = 0.20921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
21.7845 2.1288 2.1288 2.2575 2.2575 1.4865 1.4865 1.3877 0.8481 0.8481
0.7545 0.7545 0.7649 0.7649 0.5355 0.4902 0.4902 0.1329 0.3521 0.3062
0.3062 0.3054 0.2949 0.2536 0.2497 0.2433 0.2101 0.1987 0.1740 0.1725
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74440452
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399989.27894236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56002787
PAW double counting = 62421.97615330 -60801.62101154
entropy T*S EENTRO = 0.00491254
eigenvalues EBANDS = -2482.30512397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65454843 eV
energy without entropy = -415.65946096 energy(sigma->0) = -415.65618594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10820
total energy-change (2. order) :-0.3698886E+00 (-0.1511313E-02)
number of electron 674.0000015 magnetization 1.8963889
augmentation part 200.1441167 magnetization 1.9435062
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.144036 electrons x Angstroem
Tr[quadrupol] -14408.246183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000607 eV
added-field ion interaction 4.758282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13097E+00 rms(broyden)= 0.13097E+00
rms(prec ) = 0.15527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
21.7110 2.1205 2.1205 2.3534 2.3534 1.5633 1.5633 1.4328 0.8578 0.8578
0.7603 0.7603 0.8153 0.8153 0.5758 0.5758 0.5091 0.4708 0.1329 0.3422
0.3067 0.3067 0.3070 0.2826 0.2503 0.2503 0.2423 0.2101 0.1987 0.1741
0.1724 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40985600
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399969.23593610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11654184
PAW double counting = 62439.43088336 -60819.17231197
entropy T*S EENTRO = 0.00409434
eigenvalues EBANDS = -2501.84259575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02443705 eV
energy without entropy = -416.02853140 energy(sigma->0) = -416.02580183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11044
total energy-change (2. order) :-0.2557444E+00 (-0.1382134E-02)
number of electron 674.0000015 magnetization 2.3094941
augmentation part 200.1485207 magnetization 2.2306019
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.192944 electrons x Angstroem
Tr[quadrupol] -14407.338423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction 5.222636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10261E+00 rms(broyden)= 0.10261E+00
rms(prec ) = 0.12143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
21.6383 2.5620 2.5620 2.1024 2.1024 2.1252 1.1637 1.1637 1.1559 1.1559
0.8329 0.8329 0.7687 0.7687 0.6005 0.6005 0.4656 0.4656 0.4721 0.1329
0.3312 0.3057 0.3057 0.3087 0.2779 0.2526 0.2475 0.2409 0.2101 0.1987
0.1741 0.1724 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87372780
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399945.72917185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79490869
PAW double counting = 62463.91110213 -60843.75874031
entropy T*S EENTRO = 0.00289029
eigenvalues EBANDS = -2525.63992946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28018150 eV
energy without entropy = -416.28307179 energy(sigma->0) = -416.28114493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.1113070E+00 (-0.2297898E-02)
number of electron 674.0000015 magnetization 2.1213294
augmentation part 200.1626411 magnetization 1.9093246
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.263964 electrons x Angstroem
Tr[quadrupol] -14406.261797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002038 eV
added-field ion interaction 11.082866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91524E-01 rms(broyden)= 0.91521E-01
rms(prec ) = 0.96370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
21.9094 3.4613 2.4084 2.4084 2.0971 2.0971 1.2297 1.2297 1.1069 1.1069
0.8272 0.8272 0.7514 0.7514 0.6976 0.5971 0.5971 0.4941 0.4941 0.1329
0.3451 0.3061 0.3061 0.3212 0.2979 0.2725 0.2492 0.2492 0.2409 0.2101
0.1987 0.1741 0.1724 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.73300859
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399909.02586919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58730229
PAW double counting = 62487.93344433 -60867.87851257
entropy T*S EENTRO = 0.00211481
eigenvalues EBANDS = -2568.00800795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39148847 eV
energy without entropy = -416.39360328 energy(sigma->0) = -416.39219341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11171
total energy-change (2. order) : 0.4902966E-02 (-0.1064235E-02)
number of electron 674.0000015 magnetization 1.7216288
augmentation part 200.1795434 magnetization 1.5030091
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.307098 electrons x Angstroem
Tr[quadrupol] -14405.376214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002759 eV
added-field ion interaction 12.893900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90352E-01 rms(broyden)= 0.90349E-01
rms(prec ) = 0.92540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
22.1403 3.7538 2.5015 2.5015 2.1000 2.1000 1.2660 1.2660 1.1055 1.1055
0.8282 0.8282 0.7373 0.7373 0.7673 0.6394 0.6394 0.4942 0.4942 0.1329
0.3711 0.3310 0.3063 0.3063 0.3041 0.2787 0.1987 0.2101 0.2533 0.2533
0.2436 0.2373 0.1741 0.1724 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.54332225
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399882.42614260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52568825
PAW double counting = 62485.87742441 -60865.77908983
entropy T*S EENTRO = 0.00173921
eigenvalues EBANDS = -2596.39455841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38658550 eV
energy without entropy = -416.38832471 energy(sigma->0) = -416.38716524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.8284590E-01 (-0.6410192E-03)
number of electron 674.0000015 magnetization 1.1592362
augmentation part 200.1900722 magnetization 0.9832174
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.329340 electrons x Angstroem
Tr[quadrupol] -14404.866496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003173 eV
added-field ion interaction 14.810378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78953E-01 rms(broyden)= 0.78952E-01
rms(prec ) = 0.82697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
22.3970 4.0963 2.6295 2.6295 2.1097 2.1097 1.2640 1.2640 1.2262 1.2262
0.8275 0.8275 0.8792 0.7395 0.7395 0.6331 0.6331 0.5016 0.4868 0.4868
0.1329 0.3418 0.3060 0.3060 0.3221 0.3012 0.2734 0.2522 0.2469 0.2408
0.2101 0.1987 0.1741 0.1724 0.1673 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.45938563
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399865.79718166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40926644
PAW double counting = 62476.20590482 -60856.01609968
entropy T*S EENTRO = 0.00171174
eigenvalues EBANDS = -2614.99744991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46943140 eV
energy without entropy = -416.47114314 energy(sigma->0) = -416.47000198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.1477261E+00 (-0.7561268E-03)
number of electron 674.0000015 magnetization 0.8079743
augmentation part 200.1966011 magnetization 0.7005259
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.338905 electrons x Angstroem
Tr[quadrupol] -14404.264930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003360 eV
added-field ion interaction 14.229360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62105E-01 rms(broyden)= 0.62104E-01
rms(prec ) = 0.70025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
22.5319 4.9128 2.6821 2.6821 2.1183 2.1183 1.4256 1.4256 1.2257 1.2257
0.9267 0.8267 0.8267 0.7468 0.7468 0.6386 0.6386 0.5961 0.4933 0.4933
0.3868 0.1329 0.3377 0.3058 0.3058 0.3101 0.2828 0.2729 0.2514 0.2471
0.2404 0.2101 0.1987 0.1741 0.1724 0.1674 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.87818103
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399849.92909128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23349242
PAW double counting = 62465.68129835 -60845.37928121
entropy T*S EENTRO = 0.00234889
eigenvalues EBANDS = -2630.36913696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61715754 eV
energy without entropy = -416.61950643 energy(sigma->0) = -416.61794050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.9626510E-01 (-0.6827066E-03)
number of electron 674.0000015 magnetization 0.6680748
augmentation part 200.1936793 magnetization 0.5819364
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.341749 electrons x Angstroem
Tr[quadrupol] -14403.755387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003417 eV
added-field ion interaction 13.329127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49414E-01 rms(broyden)= 0.49413E-01
rms(prec ) = 0.56847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
22.6030 6.1100 2.5655 2.5655 2.1219 2.1219 2.1081 1.2355 1.2355 1.0829
1.0829 0.8281 0.8281 0.7465 0.7465 0.7346 0.7346 0.5898 0.5012 0.5012
0.5019 0.1329 0.3391 0.3391 0.3061 0.3061 0.2994 0.2815 0.2544 0.2544
0.2462 0.2405 0.2101 0.1987 0.1741 0.1724 0.1674 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.97789091
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399837.32327016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11417234
PAW double counting = 62467.36474604 -60847.02040922
entropy T*S EENTRO = 0.00229544
eigenvalues EBANDS = -2642.09387921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71342264 eV
energy without entropy = -416.71571808 energy(sigma->0) = -416.71418779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.7265453E-01 (-0.4689614E-03)
number of electron 674.0000015 magnetization 0.4610860
augmentation part 200.1867518 magnetization 0.3681393
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.336566 electrons x Angstroem
Tr[quadrupol] -14403.530172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003314 eV
added-field ion interaction 13.126959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39183E-01 rms(broyden)= 0.39182E-01
rms(prec ) = 0.43525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
22.7015 7.0294 2.6380 2.6380 2.4104 2.1206 2.1206 1.2412 1.2412 1.1747
1.1747 0.8302 0.8302 0.7440 0.7440 0.7548 0.7548 0.5869 0.5869 0.4914
0.4914 0.4115 0.1329 0.3427 0.3061 0.3061 0.3138 0.3024 0.2740 0.2101
0.1987 0.2526 0.2526 0.2400 0.2448 0.1741 0.1724 0.1674 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.77582559
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399831.56774619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02963720
PAW double counting = 62476.78801872 -60856.48666552
entropy T*S EENTRO = 0.00219696
eigenvalues EBANDS = -2647.59237514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78607717 eV
energy without entropy = -416.78827414 energy(sigma->0) = -416.78680949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.8263106E-01 (-0.4719367E-03)
number of electron 674.0000015 magnetization 0.3394610
augmentation part 200.1816223 magnetization 0.2660419
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.311895 electrons x Angstroem
Tr[quadrupol] -14403.498593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002846 eV
added-field ion interaction 12.164722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29985E-01 rms(broyden)= 0.29985E-01
rms(prec ) = 0.36275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
22.8022 7.9597 2.7807 2.7807 2.6744 2.1188 2.1188 1.2698 1.2698 1.2527
1.2527 0.8298 0.8298 0.7474 0.7474 0.7700 0.7700 0.7281 0.6454 0.5655
0.4901 0.4901 0.1329 0.3703 0.3406 0.3061 0.3061 0.3113 0.3012 0.2745
0.2101 0.1987 0.2508 0.2508 0.2402 0.2439 0.1741 0.1724 0.1674 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.81405744
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399831.35079548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95008158
PAW double counting = 62479.30425027 -60859.03734948
entropy T*S EENTRO = 0.00228698
eigenvalues EBANDS = -2646.81627075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86870824 eV
energy without entropy = -416.87099521 energy(sigma->0) = -416.86947056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.5815743E-01 (-0.3579252E-03)
number of electron 674.0000015 magnetization 0.3089365
augmentation part 200.1817840 magnetization 0.2562899
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.286932 electrons x Angstroem
Tr[quadrupol] -14403.588708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002409 eV
added-field ion interaction 11.191114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21995E-01 rms(broyden)= 0.21994E-01
rms(prec ) = 0.25959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
22.7652 9.0611 2.8539 2.7783 2.7783 2.1196 2.1196 1.2850 1.2850 1.3178
1.3178 0.8309 0.8309 0.7473 0.7473 0.8379 0.8379 0.7107 0.7107 0.5722
0.4915 0.4915 0.4167 0.1329 0.3443 0.3443 0.3061 0.3061 0.3050 0.2994
0.2734 0.2101 0.1987 0.2507 0.2507 0.2400 0.2439 0.1741 0.1724 0.1674
0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.84088593
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399834.18944673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89896865
PAW double counting = 62476.78245124 -60856.53256086
entropy T*S EENTRO = 0.00242400
eigenvalues EBANDS = -2642.99461912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92686567 eV
energy without entropy = -416.92928967 energy(sigma->0) = -416.92767367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.4962244E-01 (-0.2482919E-03)
number of electron 674.0000015 magnetization 0.2744978
augmentation part 200.1806775 magnetization 0.2241075
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.270988 electrons x Angstroem
Tr[quadrupol] -14403.595569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002148 eV
added-field ion interaction 10.569236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19107E-01 rms(broyden)= 0.19107E-01
rms(prec ) = 0.22849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
22.6219 10.3395 2.8799 2.8799 2.8013 2.1204 2.1204 1.7378 1.2829 1.2829
1.1071 1.1071 0.9656 0.8308 0.8308 0.7464 0.7464 0.7074 0.7074 0.5672
0.5672 0.4943 0.4943 0.1329 0.3804 0.3421 0.3061 0.3061 0.3192 0.2994
0.2101 0.1987 0.2846 0.2724 0.2507 0.2505 0.2401 0.2439 0.1741 0.1724
0.1674 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.21926862
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399834.79162389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85647385
PAW double counting = 62476.48756667 -60856.24990420
entropy T*S EENTRO = 0.00235825
eigenvalues EBANDS = -2641.76565863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97648811 eV
energy without entropy = -416.97884636 energy(sigma->0) = -416.97727419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.5793691E-01 (-0.1499571E-03)
number of electron 674.0000015 magnetization 0.1763572
augmentation part 200.1780008 magnetization 0.1290824
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.257673 electrons x Angstroem
Tr[quadrupol] -14403.595155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001942 eV
added-field ion interaction 10.049950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22119E-01 rms(broyden)= 0.22118E-01
rms(prec ) = 0.27827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
22.6625 11.0025 2.9961 2.9961 2.7228 2.1197 2.1197 2.0417 1.2716 1.2716
1.1510 1.1510 0.9238 0.8301 0.8301 0.7468 0.7468 0.7417 0.7417 0.5938
0.5938 0.4915 0.4915 0.4320 0.1329 0.3663 0.3441 0.3062 0.3062 0.3064
0.3064 0.1987 0.2101 0.2762 0.2701 0.2504 0.2504 0.2402 0.2433 0.1741
0.1724 0.1674 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.70018903
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399835.32888076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81001104
PAW double counting = 62476.05581302 -60855.81593636
entropy T*S EENTRO = 0.00230204
eigenvalues EBANDS = -2640.72295424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03442501 eV
energy without entropy = -417.03672705 energy(sigma->0) = -417.03519236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.4595974E-01 (-0.7644774E-04)
number of electron 674.0000015 magnetization 0.0323586
augmentation part 200.1766467 magnetization 0.0027148
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.244714 electrons x Angstroem
Tr[quadrupol] -14403.657446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001752 eV
added-field ion interaction 9.544482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15829E-01 rms(broyden)= 0.15829E-01
rms(prec ) = 0.19889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
22.8358 11.4255 3.0986 3.0986 2.5110 2.5110 2.1187 2.1187 1.2777 1.2777
1.2083 1.0826 1.0826 0.8301 0.8301 0.7470 0.7470 0.8190 0.6961 0.6961
0.5727 0.5727 0.4897 0.4897 0.3844 0.1329 0.3426 0.3295 0.3061 0.3061
0.3017 0.3017 0.1987 0.2101 0.2743 0.2597 0.2505 0.2505 0.2401 0.2434
0.1741 0.1724 0.1674 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.19491090
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399837.29905099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77262309
PAW double counting = 62474.19261459 -60853.94880083
entropy T*S EENTRO = 0.00225845
eigenvalues EBANDS = -2638.25997117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08038475 eV
energy without entropy = -417.08264320 energy(sigma->0) = -417.08113757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.3046001E-01 (-0.4437911E-04)
number of electron 674.0000015 magnetization -0.0565376
augmentation part 200.1762603 magnetization -0.0583803
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.232777 electrons x Angstroem
Tr[quadrupol] -14403.742548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001585 eV
added-field ion interaction 9.078938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70288E-02 rms(broyden)= 0.70281E-02
rms(prec ) = 0.80762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
23.1379 11.1169 3.1501 2.1215 2.1215 2.5007 2.5007 1.3689 1.3689 1.1814
1.1814 0.8239 0.8239 0.6934 0.6934 0.5695 0.5695 0.6368 0.6368 0.6007
0.4170 0.4170 0.1350 0.3763 0.3505 0.1640 0.1673 0.1742 0.1724 0.1988
0.3169 0.2137 0.3070 0.2927 0.2738 0.2398 0.2429 0.2543 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.72953373
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399839.70107256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74882448
PAW double counting = 62471.09404816 -60850.83909911
entropy T*S EENTRO = 0.00240390
eigenvalues EBANDS = -2635.41051458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11084476 eV
energy without entropy = -417.11324866 energy(sigma->0) = -417.11164606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.1323769E-01 (-0.1588197E-04)
number of electron 674.0000015 magnetization -0.0528351
augmentation part 200.1759466 magnetization -0.0369968
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.224985 electrons x Angstroem
Tr[quadrupol] -14403.803174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction 8.775002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56564E-02 rms(broyden)= 0.56560E-02
rms(prec ) = 0.59529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
23.0961 11.3915 3.7155 2.1315 2.1315 2.4806 2.4806 1.4275 1.4275 1.1677
1.1677 0.8521 0.8521 0.6955 0.6955 0.7354 0.6510 0.6233 0.5509 0.5509
0.4768 0.4155 0.3964 0.1357 0.3722 0.3459 0.1640 0.1673 0.1742 0.1724
0.3151 0.3050 0.1988 0.2137 0.2818 0.2749 0.2514 0.2514 0.2397 0.2433
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.42570257
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399841.48665243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74252183
PAW double counting = 62467.33892924 -60847.05902318
entropy T*S EENTRO = 0.00252540
eigenvalues EBANDS = -2633.35311710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12408245 eV
energy without entropy = -417.12660785 energy(sigma->0) = -417.12492425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8648
total energy-change (2. order) :-0.6239517E-02 (-0.7201611E-05)
number of electron 674.0000015 magnetization -0.0374848
augmentation part 200.1756160 magnetization -0.0218472
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.220745 electrons x Angstroem
Tr[quadrupol] -14403.827050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction 8.609650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50799E-02 rms(broyden)= 0.50797E-02
rms(prec ) = 0.62588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
23.1089 11.7608 4.0622 2.1196 2.1196 2.4907 2.4907 1.4546 1.4546 1.2898
1.2898 0.9379 0.8282 0.8282 0.6979 0.6979 0.5662 0.5662 0.6394 0.6394
0.6126 0.4804 0.4118 0.1237 0.3782 0.3519 0.3299 0.1640 0.1673 0.1742
0.1724 0.3114 0.3033 0.1988 0.2136 0.2775 0.2720 0.2396 0.2426 0.2450
0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.26040535
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399842.40814914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74034698
PAW double counting = 62467.57026942 -60847.28939909
entropy T*S EENTRO = 0.00250928
eigenvalues EBANDS = -2632.27133597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13032197 eV
energy without entropy = -417.13283124 energy(sigma->0) = -417.13115839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8490
total energy-change (2. order) :-0.4676815E-02 (-0.6560481E-05)
number of electron 674.0000015 magnetization -0.0276261
augmentation part 200.1756876 magnetization -0.0152619
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.218152 electrons x Angstroem
Tr[quadrupol] -14403.876547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001392 eV
added-field ion interaction 9.159391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25473E-02 rms(broyden)= 0.25471E-02
rms(prec ) = 0.28749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
23.0982 11.9569 4.2269 2.1264 2.1264 2.6595 2.3506 1.7312 1.3201 1.3201
1.2165 1.2165 0.8348 0.8348 0.6971 0.6971 0.7908 0.5733 0.5733 0.6507
0.6298 0.5550 0.4411 0.1298 0.3910 0.3568 0.3513 0.1640 0.1741 0.1723
0.1674 0.1988 0.3190 0.3113 0.3019 0.2138 0.2745 0.2708 0.2510 0.2510
0.2442 0.2423 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.81017922
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.04539961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73753601
PAW double counting = 62467.91192645 -60847.62969115
entropy T*S EENTRO = 0.00251710
eigenvalues EBANDS = -2632.18709802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13499878 eV
energy without entropy = -417.13751589 energy(sigma->0) = -417.13583782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7624
total energy-change (2. order) :-0.1932910E-02 (-0.2921486E-05)
number of electron 674.0000015 magnetization -0.0195944
augmentation part 200.1755743 magnetization -0.0101996
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.216908 electrons x Angstroem
Tr[quadrupol] -14403.883657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001376 eV
added-field ion interaction 9.107151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16512E-02 rms(broyden)= 0.16510E-02
rms(prec ) = 0.17186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
23.0775 12.0080 4.3647 2.1421 2.1421 2.6452 2.3926 1.8698 1.3287 1.3287
1.3420 1.3420 0.8513 0.8513 0.6930 0.6930 0.8461 0.5798 0.5798 0.6437
0.6437 0.5723 0.4490 0.1342 0.3920 0.3563 0.3563 0.3521 0.1640 0.1741
0.1723 0.1674 0.1989 0.2139 0.3210 0.3107 0.3006 0.2752 0.2709 0.2511
0.2511 0.2444 0.2424 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.75795511
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.42104795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73674396
PAW double counting = 62468.24468317 -60847.96129352
entropy T*S EENTRO = 0.00253263
eigenvalues EBANDS = -2631.76153630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13693169 eV
energy without entropy = -417.13946433 energy(sigma->0) = -417.13777590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6763
total energy-change (2. order) :-0.5870544E-03 (-0.1240874E-05)
number of electron 674.0000015 magnetization -0.0134202
augmentation part 200.1752992 magnetization -0.0066592
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.216264 electrons x Angstroem
Tr[quadrupol] -14403.886917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001368 eV
added-field ion interaction 9.080126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11064E-02 rms(broyden)= 0.11061E-02
rms(prec ) = 0.11591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
21.1345 11.7614 3.8022 1.7815 1.7815 2.2825 2.2825 1.9575 1.1907 1.1361
1.1361 0.8195 0.8195 0.8738 0.7915 0.7915 0.6543 0.5947 0.5455 0.5455
0.4372 0.3865 0.1374 0.3499 0.3499 0.1989 0.1639 0.1674 0.1724 0.1716
0.3168 0.3061 0.3018 0.2758 0.2699 0.2586 0.2367 0.2425 0.2451 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73093867
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.71455570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73754346
PAW double counting = 62468.45310388 -60848.16878601
entropy T*S EENTRO = 0.00252679
eigenvalues EBANDS = -2631.44332105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13751875 eV
energy without entropy = -417.14004554 energy(sigma->0) = -417.13836101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6117
total energy-change (2. order) :-0.1569477E-03 (-0.5664720E-06)
number of electron 674.0000015 magnetization -0.0106967
augmentation part 200.1751826 magnetization -0.0058349
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.215761 electrons x Angstroem
Tr[quadrupol] -14403.954532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction 10.346530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95444E-03 rms(broyden)= 0.95417E-03
rms(prec ) = 0.10570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
21.1458 11.8123 3.9218 1.8398 1.8398 2.3427 2.3427 2.0746 1.1924 1.1924
1.1545 0.8169 0.8169 0.8878 0.8878 0.8183 0.6934 0.5823 0.5823 0.6102
0.4325 0.1368 0.3948 0.3826 0.3488 0.1990 0.1639 0.1674 0.1724 0.1716
0.3338 0.2356 0.2568 0.2425 0.2489 0.2451 0.2698 0.2758 0.3057 0.3028
0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99734870
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.93511420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73840940
PAW double counting = 62468.58168366 -60848.29772247
entropy T*S EENTRO = 0.00252782
eigenvalues EBANDS = -2632.48983983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13767569 eV
energy without entropy = -417.14020352 energy(sigma->0) = -417.13851830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5067
total energy-change (2. order) :-0.1577081E-03 (-0.4374025E-06)
number of electron 674.0000015 magnetization -0.0070778
augmentation part 200.1753180 magnetization -0.0030562
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.215705 electrons x Angstroem
Tr[quadrupol] -14404.017455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001361 eV
added-field ion interaction 11.631016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65931E-03 rms(broyden)= 0.65893E-03
rms(prec ) = 0.68354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
21.1432 11.8603 3.9528 2.5286 2.5286 1.8227 1.8227 2.0896 1.3203 1.3203
1.0618 1.0618 0.8067 0.8067 0.9028 0.8403 0.6600 0.6543 0.6543 0.5997
0.5221 0.4399 0.1326 0.3857 0.3514 0.3514 0.1639 0.1674 0.1721 0.1722
0.1989 0.3209 0.3068 0.3021 0.2314 0.2785 0.2737 0.2665 0.2567 0.2423
0.2471 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28183548
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.97610689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73836976
PAW double counting = 62468.62372862 -60848.34040418
entropy T*S EENTRO = 0.00252658
eigenvalues EBANDS = -2633.73281399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13783340 eV
energy without entropy = -417.14035998 energy(sigma->0) = -417.13867560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4796
total energy-change (2. order) :-0.6504847E-04 (-0.2544663E-06)
number of electron 674.0000015 magnetization -0.0069691
augmentation part 200.1753007 magnetization -0.0041532
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.215746 electrons x Angstroem
Tr[quadrupol] -14404.079851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction 12.920629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55064E-03 rms(broyden)= 0.55020E-03
rms(prec ) = 0.58675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
21.2244 11.8765 3.9589 2.6441 2.6441 1.8264 1.8264 2.1028 1.6332 1.3897
1.0512 1.0512 0.8065 0.8065 0.9126 0.8215 0.7052 0.7052 0.6372 0.5959
0.5366 0.4369 0.1322 0.3972 0.3815 0.1986 0.1639 0.1674 0.1725 0.1718
0.3511 0.3387 0.2212 0.3173 0.3034 0.3032 0.2759 0.2716 0.2591 0.2538
0.2427 0.2469 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.57144858
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399844.01610055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73862166
PAW double counting = 62468.69535827 -60848.41262127
entropy T*S EENTRO = 0.00253101
eigenvalues EBANDS = -2634.98216737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13789845 eV
energy without entropy = -417.14042946 energy(sigma->0) = -417.13874212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) :-0.8128149E-04 (-0.1585280E-06)
number of electron 674.0000015 magnetization -0.0062586
augmentation part 200.1753210 magnetization -0.0037134
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.215968 electrons x Angstroem
Tr[quadrupol] -14404.108455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001365 eV
added-field ion interaction 13.578297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49987E-03 rms(broyden)= 0.49939E-03
rms(prec ) = 0.54617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
21.3172 11.8676 3.9860 2.9647 2.5528 2.2501 1.7894 1.7894 1.7805 1.3913
1.0904 1.0904 0.8086 0.8086 0.9250 0.9250 0.7117 0.7117 0.6993 0.6093
0.5503 0.5503 0.4516 0.1334 0.3870 0.3741 0.3495 0.1639 0.1674 0.1721
0.1721 0.1987 0.2110 0.3292 0.3146 0.3025 0.3025 0.2762 0.2711 0.2589
0.2500 0.2425 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.22911371
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399844.00701434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73857788
PAW double counting = 62468.70804291 -60848.42587869
entropy T*S EENTRO = 0.00252806
eigenvalues EBANDS = -2635.64838048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13797973 eV
energy without entropy = -417.14050780 energy(sigma->0) = -417.13882242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) :-0.6785800E-04 (-0.1053280E-06)
number of electron 674.0000015 magnetization -0.0049008
augmentation part 200.1753170 magnetization -0.0026244
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216122 electrons x Angstroem
Tr[quadrupol] -14404.137090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction 14.232812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40506E-03 rms(broyden)= 0.40448E-03
rms(prec ) = 0.43010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
11.8915 9.0328 3.1158 2.4729 2.4729 1.5688 1.5688 2.0279 1.8277 1.3942
1.1931 1.0166 0.7641 0.7641 0.8356 0.7445 0.7286 0.6190 0.5548 0.5548
0.4332 0.3880 0.3661 0.3511 0.1485 0.1638 0.1709 0.1716 0.1674 0.2119
0.3187 0.3143 0.3046 0.2979 0.2755 0.2705 0.2506 0.2408 0.2429 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.88362682
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.99392900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73852747
PAW double counting = 62468.71575649 -60848.43390608
entropy T*S EENTRO = 0.00252747
eigenvalues EBANDS = -2636.31568196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13804759 eV
energy without entropy = -417.14057506 energy(sigma->0) = -417.13889008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3523
total energy-change (2. order) :-0.7014976E-04 (-0.6671438E-07)
number of electron 674.0000015 magnetization -0.0036616
augmentation part 200.1752912 magnetization -0.0018179
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216311 electrons x Angstroem
Tr[quadrupol] -14404.132944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction 14.245213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27861E-03 rms(broyden)= 0.27776E-03
rms(prec ) = 0.29137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
11.8913 9.1129 2.9852 2.9852 2.5523 2.2634 1.6243 1.6243 1.7554 1.5184
1.1849 1.0456 0.7693 0.7693 0.8394 0.8394 0.7380 0.5964 0.5780 0.5780
0.5396 0.4063 0.3851 0.3657 0.1494 0.1638 0.1705 0.1717 0.1674 0.3417
0.2109 0.3103 0.3103 0.3000 0.2913 0.2757 0.2704 0.2506 0.2406 0.2453
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.89602479
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.97751689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73851454
PAW double counting = 62468.70586683 -60848.42397431
entropy T*S EENTRO = 0.00252769
eigenvalues EBANDS = -2636.34459161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13811774 eV
energy without entropy = -417.14064543 energy(sigma->0) = -417.13896030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3524
total energy-change (2. order) :-0.8240673E-04 (-0.6594927E-07)
number of electron 674.0000015 magnetization -0.0018670
augmentation part 200.1752460 magnetization -0.0003891
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.216359 electrons x Angstroem
Tr[quadrupol] -14404.162298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction 14.893940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23712E-03 rms(broyden)= 0.23612E-03
rms(prec ) = 0.24722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
11.8931 9.0568 3.5737 3.2942 2.5011 2.2875 1.5374 1.5374 1.6194 1.6194
1.1715 1.1715 0.9923 0.7461 0.7461 0.8547 0.7405 0.6663 0.6494 0.5674
0.5536 0.4519 0.3925 0.1453 0.3667 0.3622 0.1718 0.1709 0.1639 0.1674
0.2088 0.3283 0.3119 0.3080 0.2963 0.2768 0.2768 0.2701 0.2505 0.2406
0.2429 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.54475132
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.98442921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73855396
PAW double counting = 62468.67854327 -60848.39645339
entropy T*S EENTRO = 0.00252563
eigenvalues EBANDS = -2636.98672295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13820015 eV
energy without entropy = -417.14072577 energy(sigma->0) = -417.13904202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.5636605E-04 (-0.6207970E-07)
number of electron 674.0000015 magnetization -0.0013825
augmentation part 200.1752169 magnetization -0.0004868
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.216468 electrons x Angstroem
Tr[quadrupol] -14404.159201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001371 eV
added-field ion interaction 14.901417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16082E-03 rms(broyden)= 0.15935E-03
rms(prec ) = 0.16524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
11.9064 8.9550 4.5571 3.2107 2.5047 2.3283 1.4807 1.4807 1.7469 1.7469
1.2508 1.2508 1.0592 0.7383 0.7383 0.8401 0.7630 0.7335 0.6364 0.5841
0.5575 0.5575 0.3961 0.3837 0.1450 0.3665 0.3530 0.1717 0.1709 0.1639
0.1674 0.1968 0.3259 0.3121 0.3053 0.2960 0.2755 0.2708 0.2643 0.2506
0.2401 0.2458 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.55222747
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399844.00314190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73866131
PAW double counting = 62468.67472494 -60848.39265029
entropy T*S EENTRO = 0.00252562
eigenvalues EBANDS = -2636.97563488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13825651 eV
energy without entropy = -417.14078213 energy(sigma->0) = -417.13909839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.5358503E-04 (-0.2494819E-07)
number of electron 674.0000015 magnetization -0.0015065
augmentation part 200.1752090 magnetization -0.0008413
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.216547 electrons x Angstroem
Tr[quadrupol] -14404.156714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001372 eV
added-field ion interaction 14.906899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13534E-03 rms(broyden)= 0.13359E-03
rms(prec ) = 0.14046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
11.9318 8.7432 5.4949 3.2510 2.4429 2.3064 1.4758 1.4758 1.8349 1.8349
1.3384 1.3384 1.0910 0.7573 0.7573 0.8227 0.7998 0.7502 0.6615 0.5936
0.5596 0.5596 0.4808 0.3914 0.3783 0.1433 0.3635 0.1855 0.1639 0.1700
0.1674 0.1719 0.3351 0.3186 0.3099 0.2958 0.2272 0.2793 0.2750 0.2703
0.2430 0.2475 0.2475 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.55770826
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399844.00449426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73865829
PAW double counting = 62468.65622744 -60848.37417199
entropy T*S EENTRO = 0.00252687
eigenvalues EBANDS = -2636.97979593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13831010 eV
energy without entropy = -417.14083696 energy(sigma->0) = -417.13915239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.4901020E-04 (-0.1935089E-07)
number of electron 674.0000015 magnetization -0.0007865
augmentation part 200.1752190 magnetization -0.0002174
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.216645 electrons x Angstroem
Tr[quadrupol] -14404.154344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001373 eV
added-field ion interaction 14.913608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11575E-03 rms(broyden)= 0.11369E-03
rms(prec ) = 0.11889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
11.8209 6.4071 6.4071 2.9270 2.2929 2.2929 2.2323 1.2813 1.2311 1.2311
0.9340 0.9340 0.8744 0.8744 0.7795 0.7795 0.7098 0.5423 0.5423 0.6116
0.5602 0.4152 0.3979 0.1400 0.1638 0.1674 0.1718 0.1801 0.3511 0.3397
0.3256 0.2257 0.3028 0.2952 0.2803 0.2734 0.2619 0.2487 0.2437 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.56441568
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.99435031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73860337
PAW double counting = 62468.65069417 -60848.36874814
entropy T*S EENTRO = 0.00252510
eigenvalues EBANDS = -2636.99653019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13835911 eV
energy without entropy = -417.14088421 energy(sigma->0) = -417.13920081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) :-0.4857329E-04 (-0.4399903E-07)
number of electron 674.0000015 magnetization -0.0007895
augmentation part 200.1752037 magnetization -0.0004952
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.216706 electrons x Angstroem
Tr[quadrupol] -14404.151633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction 14.917841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71349E-04 rms(broyden)= 0.67961E-04
rms(prec ) = 0.76746E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
11.8582 7.0004 7.0004 2.9534 2.7213 2.3241 2.3241 0.9513 0.9513 1.2972
1.2972 1.1165 1.1165 0.8560 0.8560 0.7426 0.7426 0.5420 0.5420 0.6205
0.5961 0.4979 0.4062 0.1422 0.3812 0.1638 0.1673 0.1718 0.1778 0.3476
0.3413 0.3256 0.2143 0.3027 0.2949 0.2759 0.2732 0.2614 0.2491 0.2447
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.56864770
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.99124740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73859583
PAW double counting = 62468.65902961 -60848.37718705
entropy T*S EENTRO = 0.00252591
eigenvalues EBANDS = -2637.00380350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13840768 eV
energy without entropy = -417.14093359 energy(sigma->0) = -417.13924965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2906
total energy-change (2. order) :-0.3065765E-04 (-0.3001344E-07)
number of electron 674.0000015 magnetization -0.0003404
augmentation part 200.1752075 magnetization -0.0001228
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.216833 electrons x Angstroem
Tr[quadrupol] -14403.887667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction 9.750979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70210E-04 rms(broyden)= 0.66764E-04
rms(prec ) = 0.87721E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
11.8620 7.3384 7.3384 3.1620 2.8636 2.3896 2.3034 1.4041 0.9484 0.9484
1.3055 1.1441 1.1441 0.8591 0.8591 0.7861 0.7861 0.5333 0.5333 0.6146
0.6146 0.5866 0.1262 0.4334 0.4021 0.1638 0.1673 0.1719 0.1780 0.3586
0.3525 0.3374 0.2127 0.3254 0.3040 0.2956 0.2595 0.2437 0.2449 0.2491
0.2757 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40178406
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.98767815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73857737
PAW double counting = 62468.66485123 -60848.38308631
entropy T*S EENTRO = 0.00252517
eigenvalues EBANDS = -2631.84044293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13843834 eV
energy without entropy = -417.14096351 energy(sigma->0) = -417.13928006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2581
total energy-change (2. order) :-0.1038214E-04 (-0.1382179E-07)
number of electron 674.0000015 magnetization -0.0005351
augmentation part 200.1751951 magnetization -0.0004426
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.216772 electrons x Angstroem
Tr[quadrupol] -14403.788613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction 7.807929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71388E-04 rms(broyden)= 0.67999E-04
rms(prec ) = 0.95920E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
11.8818 8.2225 7.2087 3.2482 2.8808 2.3925 2.2537 1.5295 0.9438 0.9438
1.2655 1.1564 1.1564 1.0618 0.8939 0.7726 0.7726 0.6633 0.6316 0.5295
0.5295 0.5857 0.0740 0.4448 0.4448 0.3988 0.1639 0.1671 0.1719 0.1792
0.3590 0.3549 0.3374 0.2137 0.3256 0.3044 0.2962 0.2583 0.2492 0.2437
0.2447 0.2758 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45873513
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.98479226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73858107
PAW double counting = 62468.67134560 -60848.38956329
entropy T*S EENTRO = 0.00252498
eigenvalues EBANDS = -2629.90031117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13844872 eV
energy without entropy = -417.14097370 energy(sigma->0) = -417.13929038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2285
total energy-change (2. order) :-0.5100359E-05 (-0.6958455E-08)
number of electron 674.0000015 magnetization -0.0005351
augmentation part 200.1751951 magnetization -0.0004426
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.216694 electrons x Angstroem
Tr[quadrupol] -14403.755726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction 7.158570 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80937713
Ewald energy TEWEN = 350017.31439790
-Hartree energ DENC = -399843.98683662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73857996
PAW double counting = 62468.67424499 -60848.39245978
entropy T*S EENTRO = 0.00252473
eigenvalues EBANDS = -2629.24891545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13845382 eV
energy without entropy = -417.14097855 energy(sigma->0) = -417.13929540
--------------------------------------------------------------------------------------------------------
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 -74.0102 2 -74.0089 3 -74.0109 4 -74.0069 5 -74.0056
6 -73.9895 7 -74.0074 8 -74.0053 9 -73.9907 10 -74.0060
11 -74.0078 12 -74.0068 13 -73.9902 14 -74.0048 15 -74.0052
16 -73.9901 17 -74.5126 18 -74.5052 19 -74.5127 20 -74.4961
21 -74.5109 22 -74.4970 23 -74.5066 24 -74.4764 25 -74.5118
26 -74.5143 27 -74.4982 28 -74.4835 29 -74.5268 30 -74.5215
31 -74.4793 32 -74.5225 33 -74.4772 34 -74.4685 35 -74.4899
36 -74.4808 37 -74.4785 38 -74.4838 39 -74.4844 40 -74.4784
41 -74.4788 42 -74.4880 43 -74.4851 44 -74.4840 45 -74.4824
46 -74.4879 47 -74.4845 48 -74.4761 49 -74.0242 50 -73.9548
51 -74.2928 52 -73.9623 53 -73.9574 54 -73.9769 55 -73.9516
56 -73.9921 57 -73.9559 58 -73.9571 59 -73.9726 60 -73.9863
61 -73.9860 62 -73.9704 63 -73.9931 64 -73.9855 65 -41.5155
66 -41.2690 67 -40.0267 68 -40.8062 69 -78.1773 70 -77.3365
71 -75.7587 72 -76.0944 73 -94.1451
E-fermi : -0.3166 XC(G=0): -5.1571 alpha+bet : -5.3732
Fermi energy: -0.3165573242
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3201 1.00000
2 -22.6326 1.00000
3 -21.6636 1.00000
4 -20.6067 1.00000
5 -10.3566 1.00000
6 -10.1559 1.00000
7 -9.9422 1.00000
8 -9.6690 1.00000
9 -8.5926 1.00000
10 -8.1133 1.00000
11 -8.1079 1.00000
12 -8.1062 1.00000
13 -8.1023 1.00000
14 -8.0962 1.00000
15 -8.0948 1.00000
16 -7.8145 1.00000
17 -7.4634 1.00000
18 -7.4112 1.00000
19 -7.2046 1.00000
20 -7.1723 1.00000
21 -7.1682 1.00000
22 -7.1199 1.00000
23 -7.0292 1.00000
24 -7.0274 1.00000
25 -7.0264 1.00000
26 -7.0220 1.00000
27 -7.0201 1.00000
28 -7.0181 1.00000
29 -7.0168 1.00000
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31 -6.8648 1.00000
32 -6.5675 1.00000
33 -6.5636 1.00000
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35 -6.2904 1.00000
36 -6.2744 1.00000
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56 -6.1064 1.00000
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60 -6.0564 1.00000
61 -5.9519 1.00000
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63 -5.9028 1.00000
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65 -5.8956 1.00000
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221 -2.6325 1.00000
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224 -2.5601 1.00000
225 -2.5582 1.00000
226 -2.5559 1.00000
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229 -2.5478 1.00000
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231 -2.5289 1.00000
232 -2.5239 1.00000
233 -2.4488 1.00000
234 -2.4395 1.00000
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236 -2.3737 1.00000
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238 -2.3634 1.00000
239 -2.3618 1.00000
240 -2.3595 1.00000
241 -2.3503 1.00000
242 -2.2790 1.00000
243 -2.2614 1.00000
244 -2.2572 1.00000
245 -2.2525 1.00000
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247 -2.1559 1.00000
248 -1.9976 1.00000
249 -1.9894 1.00000
250 -1.9864 1.00000
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254 -1.9160 1.00000
255 -1.9022 1.00000
256 -1.8963 1.00000
257 -1.8858 1.00000
258 -1.8741 1.00000
259 -1.8698 1.00000
260 -1.8681 1.00000
261 -1.8668 1.00000
262 -1.8362 1.00000
263 -1.8354 1.00000
264 -1.8326 1.00000
265 -1.8304 1.00000
266 -1.8293 1.00000
267 -1.8239 1.00000
268 -1.6911 1.00000
269 -1.6845 1.00000
270 -1.6805 1.00000
271 -1.6767 1.00000
272 -1.6665 1.00000
273 -1.6497 1.00000
274 -1.6476 1.00000
275 -1.6035 1.00000
276 -1.5919 1.00000
277 -1.5872 1.00000
278 -1.5837 1.00000
279 -1.5638 1.00000
280 -1.5442 1.00000
281 -1.5435 1.00000
282 -1.5350 1.00000
283 -1.5310 1.00000
284 -1.5288 1.00000
285 -1.5270 1.00000
286 -1.5218 1.00000
287 -1.4001 1.00000
288 -1.3987 1.00000
289 -1.3899 1.00000
290 -1.3847 1.00000
291 -1.3809 1.00000
292 -1.3788 1.00000
293 -1.3756 1.00000
294 -1.3455 1.00000
295 -1.2809 1.00000
296 -1.2764 1.00000
297 -1.2643 1.00000
298 -1.0901 1.00000
299 -1.0851 1.00000
300 -1.0576 1.00000
301 -0.8878 1.00000
302 -0.8787 1.00000
303 -0.8576 1.00000
304 -0.8513 1.00000
305 -0.8485 1.00000
306 -0.8450 1.00000
307 -0.8038 1.00000
308 -0.8017 1.00000
309 -0.7672 1.00000
310 -0.6640 1.00000
311 -0.6571 1.00000
312 -0.6538 1.00000
313 -0.6483 1.00000
314 -0.6456 1.00000
315 -0.5811 1.00000
316 -0.5533 1.00000
317 -0.5441 1.00000
318 -0.4801 1.00002
319 -0.4554 1.00031
320 -0.4533 1.00038
321 -0.4458 1.00079
322 -0.3489 0.93988
323 -0.3389 0.83956
324 -0.2941 0.15869
325 -0.2912 0.12594
326 -0.2771 0.01297
327 -0.2757 0.00561
328 -0.2741 -0.00150
329 -0.2718 -0.01046
330 -0.2714 -0.01177
331 -0.2682 -0.02146
332 -0.2657 -0.02679
333 -0.2649 -0.02823
334 -0.2637 -0.03006
335 -0.2455 -0.03094
336 -0.2280 -0.01555
337 -0.2251 -0.01333
338 -0.2225 -0.01153
339 -0.0758 -0.00000
340 -0.0722 -0.00000
341 -0.0596 -0.00000
342 -0.0516 -0.00000
343 -0.0494 -0.00000
344 -0.0464 -0.00000
345 -0.0427 -0.00000
346 -0.0425 -0.00000
347 -0.0239 -0.00000
348 -0.0224 -0.00000
349 -0.0184 -0.00000
350 -0.0145 -0.00000
351 -0.0121 -0.00000
352 -0.0094 -0.00000
353 0.1232 -0.00000
354 0.2443 -0.00000
355 0.2466 -0.00000
356 0.2505 -0.00000
357 0.2724 -0.00000
358 0.2743 -0.00000
359 0.2850 -0.00000
360 0.3873 -0.00000
361 0.6209 -0.00000
362 0.6251 -0.00000
363 0.6784 -0.00000
364 1.7351 0.00000
365 1.7361 0.00000
366 1.7379 0.00000
367 1.7402 0.00000
368 1.7413 0.00000
369 1.7421 0.00000
370 1.9623 0.00000
371 2.0216 0.00000
372 2.0512 0.00000
373 2.0596 0.00000
374 2.0732 0.00000
375 2.0765 0.00000
376 2.0856 0.00000
377 2.0906 0.00000
378 2.2146 0.00000
379 2.2539 0.00000
380 2.2578 0.00000
381 2.2674 0.00000
382 2.2742 0.00000
383 2.2799 0.00000
384 2.3100 0.00000
385 2.4064 0.00000
386 2.4101 0.00000
387 2.4460 0.00000
388 2.5748 0.00000
389 2.7542 0.00000
390 2.7609 0.00000
391 2.7665 0.00000
392 3.3604 0.00000
393 3.3854 0.00000
394 3.3902 0.00000
395 3.3974 0.00000
396 3.4131 0.00000
397 3.4987 0.00000
398 4.1006 0.00000
399 4.1855 0.00000
400 4.2668 0.00000
401 4.3685 0.00000
402 4.3939 0.00000
403 4.4612 0.00000
404 4.6609 0.00000
405 5.1530 0.00000
406 5.2087 0.00000
407 5.2141 0.00000
408 5.2345 0.00000
409 5.2632 0.00000
410 5.2711 0.00000
411 5.3106 0.00000
412 5.3630 0.00000
413 5.4740 0.00000
414 5.6270 0.00000
415 5.6467 0.00000
416 5.7129 0.00000
417 5.7454 0.00000
418 5.7764 0.00000
419 5.7983 0.00000
420 5.9206 0.00000
421 5.9642 0.00000
422 6.0571 0.00000
423 6.0936 0.00000
424 6.2131 0.00000
425 6.2521 0.00000
426 6.3014 0.00000
427 6.3257 0.00000
428 6.3762 0.00000
429 6.4113 0.00000
430 6.5860 0.00000
431 6.7048 0.00000
432 6.7952 0.00000
433 6.8105 0.00000
434 6.8612 0.00000
435 6.8963 0.00000
436 6.9364 0.00000
437 7.0395 0.00000
438 7.0567 0.00000
439 7.0703 0.00000
440 7.0817 0.00000
441 7.1673 0.00000
442 7.2118 0.00000
443 7.2875 0.00000
444 7.3422 0.00000
445 7.3792 0.00000
446 7.4105 0.00000
447 7.4656 0.00000
448 7.5084 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3200 1.00000
2 -22.6324 1.00000
3 -21.6634 1.00000
4 -20.6066 1.00000
5 -10.3563 1.00000
6 -10.1557 1.00000
7 -9.7004 1.00000
8 -9.6673 1.00000
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10 -8.4114 1.00000
11 -8.4084 1.00000
12 -8.3532 1.00000
13 -7.8293 1.00000
14 -7.7011 1.00000
15 -7.5204 1.00000
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25 -6.9544 1.00000
26 -6.9310 1.00000
27 -6.8423 1.00000
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29 -6.8023 1.00000
30 -6.7774 1.00000
31 -6.7704 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67425
E6 (eV) : -19.9054
E8 (eV) : -17.7688
% 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 385598.89134384819.43340************ -215.08213 357.45975 159.07202
Hartree395737.02204395134.56310************ -79.86119 231.27124 189.37460
E(xc) -2991.90551 -2992.67030 -3011.23840 -0.52633 0.45937 -0.17848
Local ************************799253.08968 265.67316 -580.03931 -359.92643
n-local 312.01337 311.18446 249.33084 -0.76213 0.94503 -1.05619
augment 3336.28360 3337.50084 3449.02706 1.35488 -0.90839 0.66760
Kinetic 9859.72524 9866.64962 10171.28230 28.45677 -8.05373 12.37330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64380 -39.57915 -26.56839 -0.00057 -0.01919 -0.03442
-------------------------------------------------------------------------------------
Total -62.05890 -61.14164 9.72173 -0.74754 1.11476 0.29200
in kB -32.15004 -31.67485 5.03641 -0.38727 0.57751 0.15127
external pressure = -19.60 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.190E+01 0.134E+02 -.776E+03 0.195E+01 -.134E+02 0.775E+03 -.467E-01 -.290E-01 0.517E+00 -.318E-04 0.581E-04 -.619E-02
-.620E+00 -.709E-01 -.788E+03 0.635E+00 0.698E-01 0.788E+03 -.916E-02 0.797E-02 0.448E+00 0.130E-03 0.911E-04 -.617E-02
0.408E+01 0.105E+02 -.777E+03 -.408E+01 -.105E+02 0.777E+03 -.290E-02 -.194E-02 0.423E+00 0.468E-04 0.197E-03 -.626E-02
0.471E+01 -.443E+01 -.781E+03 -.466E+01 0.442E+01 0.781E+03 -.449E-01 0.972E-02 0.516E+00 0.110E-03 -.399E-04 -.607E-02
-.106E+02 -.696E+01 -.779E+03 0.106E+02 0.696E+01 0.778E+03 0.103E-01 -.461E-02 0.435E+00 -.112E-03 -.130E-03 -.611E-02
-.124E+02 0.826E+01 -.756E+03 0.124E+02 -.832E+01 0.756E+03 0.585E-02 0.624E-01 0.523E+00 -.144E-03 0.705E-04 -.615E-02
-.596E+01 -.117E+02 -.751E+03 0.594E+01 0.117E+02 0.751E+03 0.174E-01 -.895E-02 0.394E+00 -.175E-03 -.126E-03 -.614E-02
-.365E+01 0.360E+01 -.778E+03 0.369E+01 -.364E+01 0.778E+03 -.346E-01 0.301E-01 0.519E+00 0.234E-04 -.179E-04 -.604E-02
-.518E+01 -.806E+01 -.784E+03 0.518E+01 0.804E+01 0.783E+03 -.906E-02 0.233E-01 0.440E+00 -.106E-03 -.184E-04 -.619E-02
0.171E+01 0.116E+01 -.783E+03 -.174E+01 -.112E+01 0.782E+03 0.345E-01 -.344E-01 0.509E+00 0.323E-04 0.703E-04 -.616E-02
0.105E+01 -.127E+02 -.774E+03 -.111E+01 0.127E+02 0.773E+03 0.621E-01 -.124E-01 0.534E+00 -.134E-03 -.164E-03 -.609E-02
-.397E+01 0.396E+01 -.791E+03 0.395E+01 -.396E+01 0.791E+03 0.139E-01 0.105E-01 0.365E+00 -.465E-04 -.709E-04 -.607E-02
-.378E+02 0.203E+02 -.243E+04 0.383E+02 -.204E+02 0.243E+04 -.505E+00 0.671E-01 0.757E+00 -.678E-04 0.770E-04 -.201E-02
0.447E+01 0.772E+02 -.256E+04 -.427E+01 -.776E+02 0.256E+04 -.206E+00 0.361E+00 0.975E+00 0.328E-04 0.164E-03 -.202E-02
0.580E+02 0.192E+02 -.244E+04 -.581E+02 -.193E+02 0.244E+04 0.114E+00 0.109E+00 0.196E+01 0.265E-04 0.129E-03 -.182E-02
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.142E-02 0.220E-01 0.696E+00 -.100E-04 0.605E-04 -.191E-02
0.103E+02 -.808E+02 -.253E+04 -.102E+02 0.812E+02 0.253E+04 -.190E+00 -.416E+00 0.807E+00 -.973E-04 -.912E-04 -.198E-02
0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.167E-01 0.146E-01 0.924E+00 -.265E-04 -.163E-03 -.199E-02
0.421E+02 -.470E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.145E+00 -.253E+00 0.730E+00 0.143E-03 -.350E-04 -.195E-02
0.151E+01 0.116E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.761E-02 0.231E-01 0.940E+00 0.155E-03 -.552E-04 -.200E-02
0.318E+02 0.403E+02 -.260E+04 -.320E+02 -.407E+02 0.260E+04 0.207E+00 0.381E+00 0.120E+01 -.619E-05 0.177E-03 -.200E-02
0.354E+02 0.671E+01 -.260E+04 -.357E+02 -.670E+01 0.259E+04 0.395E+00 -.189E-01 0.106E+01 0.774E-04 0.226E-04 -.191E-02
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.225E-02 -.593E-02 0.973E+00 -.146E-04 0.711E-04 -.193E-02
-.518E+02 0.991E+01 -.258E+04 0.519E+02 -.990E+01 0.258E+04 -.626E-01 -.692E-02 0.827E+00 -.363E-04 -.123E-04 -.184E-02
-.552E+01 0.254E+01 -.263E+04 0.552E+01 -.261E+01 0.263E+04 -.265E-02 0.685E-01 0.982E+00 0.287E-04 0.281E-04 -.192E-02
-.431E+02 -.549E+02 -.257E+04 0.431E+02 0.549E+02 0.257E+04 -.742E-02 0.208E-01 0.571E+00 -.147E-03 -.184E-03 -.181E-02
-.778E+00 -.311E+02 -.262E+04 0.805E+00 0.311E+02 0.262E+04 -.256E-01 0.284E-01 0.949E+00 -.157E-03 -.789E-04 -.191E-02
-.106E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.898E-03 0.976E+00 0.102E-03 -.115E-03 -.185E-02
-.441E+02 0.916E+02 -.268E+03 0.480E+02 -.990E+02 0.266E+03 -.364E+01 0.716E+01 0.187E+01 0.823E-05 0.208E-04 0.189E-03
-.446E+02 -.644E+02 -.244E+03 0.483E+02 0.703E+02 0.239E+03 -.351E+01 -.552E+01 0.470E+01 0.410E-05 0.470E-05 0.191E-03
-.354E+02 0.855E+00 -.314E+03 0.418E+02 -.479E+00 0.316E+03 -.676E+01 -.385E+00 -.191E+01 0.453E-04 0.141E-04 0.183E-03
0.558E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.382E+01 -.713E+01 -.169E+01 0.236E-05 0.299E-04 0.171E-03
0.930E+01 0.326E+02 -.166E+04 -.378E+02 -.260E+02 0.169E+04 0.279E+02 -.664E+01 -.271E+02 0.944E-04 0.101E-03 0.121E-02
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.558E+01 0.103E-03 0.297E-04 0.107E-02
-.331E+03 0.404E+02 -.145E+04 0.381E+03 -.455E+02 0.144E+04 -.493E+02 0.574E+01 0.571E+01 -.560E-04 0.970E-04 0.104E-02
0.142E+03 -.240E+03 -.144E+04 -.167E+03 0.282E+03 0.146E+04 0.241E+02 -.391E+02 -.230E+02 0.797E-04 -.123E-04 0.101E-02
0.925E+02 0.151E+03 -.145E+04 -.985E+02 -.162E+03 0.146E+04 0.588E+01 0.725E+01 -.258E+01 0.359E-04 0.130E-03 0.106E-02
-----------------------------------------------------------------------------------------------
-.149E+02 0.129E+01 0.390E+02 0.782E-12 -.199E-12 0.105E-10 0.149E+02 -.129E+01 -.388E+02 0.317E-03 0.402E-03 -.249E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08682 6.40109 29.05068 -0.007295 0.006973 -0.214963
9.70101 8.80138 29.05066 -0.001714 -0.003268 -0.217158
8.31521 6.40109 29.05069 0.004604 0.006851 -0.212602
6.92928 8.80145 29.05039 -0.002011 0.003844 -0.246993
12.47266 4.00061 29.05076 -0.012443 -0.003828 -0.210417
11.08669 1.60021 29.05039 -0.025357 -0.008232 -0.249349
9.70101 4.00062 29.05041 -0.002662 -0.001460 -0.245268
2.77163 1.60026 29.05074 -0.010750 -0.001899 -0.212711
15.24445 8.80162 29.05045 -0.002816 0.025592 -0.241340
13.85856 6.40116 29.05074 -0.005421 0.017926 -0.211338
12.47275 8.80145 29.05043 -0.000043 0.004905 -0.243248
5.54345 6.40115 29.05074 0.001526 0.015178 -0.209222
8.31532 1.60020 29.05040 0.019497 -0.008374 -0.247184
6.92939 4.00064 29.05073 0.011756 -0.001013 -0.210405
5.54351 1.60020 29.05075 0.009779 -0.007382 -0.210935
4.15755 4.00066 29.05058 -0.002648 0.002381 -0.230930
12.47264 7.20089 2.26457 -0.007792 -0.027569 0.195700
11.08697 4.80081 2.26451 0.015115 0.010094 0.188825
9.70100 7.20104 2.26498 0.002588 -0.010288 0.244175
2.77208 4.80035 2.26565 0.052051 -0.048370 0.324086
11.08668 9.60144 2.26453 -0.019443 -0.007926 0.190315
4.15734 2.40076 2.26549 -0.022523 0.052263 0.303717
8.31529 9.60151 2.26442 0.021242 -0.000556 0.178021
1.38656 2.40072 2.26510 0.091386 0.043629 0.257197
8.31518 4.80086 2.26440 0.008224 0.016761 0.177233
6.92938 7.20110 2.26446 0.017471 -0.003938 0.183183
5.54292 4.80045 2.26524 -0.059346 -0.036543 0.278577
4.15751 7.20046 2.26475 -0.002226 -0.081503 0.219209
9.70117 2.40010 2.26448 0.022570 -0.033212 0.184322
8.31526 0.00007 2.26448 0.019108 0.013100 0.185489
6.92870 2.40054 2.26470 -0.066703 0.023034 0.213169
11.08683 0.00011 2.26436 -0.003646 0.016689 0.172108
5.53367 3.19800 4.53575 -0.002637 0.005675 0.002876
4.15970 5.58855 4.54157 0.001598 -0.005297 0.011803
2.78471 3.20182 4.55014 0.003101 0.002862 0.006197
12.47322 5.59677 4.52347 0.004576 -0.004842 0.022897
6.93539 0.79629 4.51678 -0.000877 0.006137 0.026208
11.09121 7.99600 4.52108 0.006091 0.006674 0.016666
4.15886 0.79084 4.52096 0.001054 0.010793 0.025494
13.86379 7.99711 4.51584 0.001871 0.000087 0.026807
9.70253 5.59317 4.52452 0.001418 -0.008777 0.015312
8.32178 3.18911 4.51052 -0.003803 -0.002199 0.025027
6.93392 5.60021 4.51719 -0.006590 -0.008528 0.022510
11.09182 3.19304 4.51658 -0.000748 -0.002927 0.028570
8.31571 7.99581 4.52246 -0.007473 0.006276 0.017556
1.38574 0.79724 4.51607 -0.001544 0.005151 0.023127
5.54191 7.99999 4.51353 -0.003639 -0.000571 0.028738
9.70354 0.79446 4.52729 0.002082 0.005600 0.017834
6.95730 3.98588 6.78086 -0.009809 0.015902 0.049818
5.55649 1.56500 6.81347 -0.008378 0.017215 0.004164
4.15931 3.98154 6.88544 0.007258 -0.004029 -0.140790
8.32281 1.58476 6.83386 0.001684 0.004457 -0.009128
5.55901 6.40891 6.81141 -0.004933 -0.026595 0.013643
15.24821 8.79104 6.82708 0.003547 0.008373 -0.019482
13.85102 6.40498 6.82003 0.007208 -0.013172 -0.007378
12.47864 8.78770 6.82431 -0.003783 -0.000811 -0.020778
2.76597 1.56615 6.81624 0.009459 0.016835 0.000140
12.45431 3.99075 6.82030 0.017688 -0.001940 -0.008107
11.08914 1.58737 6.82669 -0.007914 -0.004699 -0.013578
9.70843 3.98792 6.82897 -0.008639 0.003432 -0.014996
9.70514 8.78233 6.82548 -0.004558 0.001017 -0.018579
8.32329 6.39098 6.83744 -0.007911 -0.009454 0.005870
6.93275 8.78816 6.82360 0.001568 -0.002184 -0.021235
11.08681 6.39076 6.82801 -0.001656 -0.000659 -0.018876
7.22179 3.38819 9.60667 0.165276 -0.242622 -0.017030
7.21786 4.89055 9.25231 0.204333 0.322096 -0.488926
5.18510 4.14123 9.39082 -0.400239 -0.007772 -0.148371
3.78782 4.90918 9.32056 -0.026045 0.008688 0.039348
6.77897 4.23168 9.83528 -0.626535 -0.000137 -2.014777
4.21526 4.05328 9.11670 0.106632 -0.005579 0.133745
8.47132 4.46299 11.73446 1.191508 0.662771 0.092919
6.44393 5.69509 12.50201 -0.542149 2.488408 0.440867
7.04847 4.56540 11.90490 -0.100170 -3.219514 1.982634
-----------------------------------------------------------------------------------
total drift: 0.000191 0.000334 -0.002614
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8127032635 eV
energy without entropy= -454.8152279909 energy(sigma->0) = -454.81354484
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.798
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
16 0.377 0.217 7.204 7.799
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.271 7.198 7.835
42 0.366 0.273 7.199 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.239 7.168 7.760
52 0.376 0.215 7.204 7.794
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 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.618 0.353 2.121
66 1.148 0.634 0.351 2.133
67 1.128 0.701 0.328 2.157
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.782
72 0.155 0.629 0.000 0.784
73 0.523 0.701 0.128 1.352
--------------------------------------------------
tot 29.45 21.54 462.37 513.37
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): 5800.696
User time (sec): 4953.158
System time (sec): 847.538
Elapsed time (sec): 5803.309
Maximum memory used (kb): 216808.
Average memory used (kb): N/A
Minor page faults: 163660
Major page faults: 0
Voluntary context switches: 3754