iterations/neb3_max1_image01_iter23_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.15 08:05:47
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.79
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 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.78 24 2.78
20 2.79
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.79
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.79
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 2.78 30 2.78
28 2.79
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.79
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 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.79
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.79
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.79
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.79
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 2.78 22 2.79
20 2.79
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 1 2.78 3 2.78 2 2.79
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 34 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 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 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 33 2.77 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.79
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.79 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 26 2.77
25 2.77 16 2.78 14 2.79 12 2.79
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 34 2.78 9 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.78 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.78 14 2.78 13 2.79
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.77 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 20 2.78 46 2.78
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.20
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.19 49 2.63
67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.19 65 2.20 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64
69 0.389 0.440 0.337- 66 0.98 65 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.00
71 0.533 0.467 0.404-
72 0.283 0.597 0.430-
73 0.400 0.470 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666630810 0.666702700 0.999730290
0.416675260 0.916657170 0.999726700
0.416675980 0.666703580 0.999732990
0.166656100 0.916689870 0.999685920
0.916643330 0.416659880 0.999741560
0.916608050 0.166648490 0.999685850
0.666669310 0.416664340 0.999689010
0.166639140 0.166672030 0.999736260
0.916616490 0.916765970 0.999696090
0.916623450 0.666734870 0.999740660
0.666664020 0.916693840 0.999692950
0.166649660 0.666728430 0.999741840
0.666748030 0.166645160 0.999687490
0.416708540 0.416671710 0.999739730
0.416712270 0.166648660 0.999739620
0.166656290 0.416682710 0.999714770
0.750036590 0.749896260 0.078117110
0.750041710 0.500031820 0.078108070
0.500033790 0.749962530 0.078180680
0.000258550 0.499823500 0.078280000
0.499956910 0.999971670 0.078110080
0.249839470 0.250186000 0.078253270
0.250073350 0.000001200 0.078093680
0.000223890 0.250165450 0.078193770
0.500002990 0.500056590 0.078093730
0.250064510 0.749987030 0.078102820
0.249885760 0.499866160 0.078221440
0.000152990 0.749691270 0.078147380
0.750140090 0.249884920 0.078102220
0.750040240 0.000045050 0.078103160
0.499740460 0.250089070 0.078138000
0.999973640 0.000059900 0.078085330
0.332586340 0.333089420 0.156143770
0.084187300 0.582042710 0.156354500
0.084442960 0.333473910 0.156639170
0.833610830 0.582896730 0.155737870
0.584080690 0.082956100 0.155505980
0.584012660 0.832809520 0.155645890
0.333929900 0.082396450 0.155652570
0.834030080 0.832903890 0.155474850
0.583894800 0.582503900 0.155763950
0.584523800 0.332143680 0.155290400
0.333792390 0.583242830 0.155521860
0.834173220 0.332550670 0.155502450
0.333643420 0.832785400 0.155694900
0.083470160 0.083046880 0.155478990
0.083263480 0.833198600 0.155397660
0.833861700 0.082761200 0.155859030
0.419924040 0.415170990 0.233433060
0.419645350 0.163046770 0.234526060
0.167849910 0.414667640 0.236866260
0.668169660 0.165068130 0.235215580
0.167693660 0.667410360 0.234467460
0.917551000 0.915612100 0.234972160
0.915825350 0.667040240 0.234741950
0.667912240 0.915239480 0.234874790
0.167932820 0.163167000 0.234616690
0.915577000 0.415632550 0.234748320
0.917536490 0.165313630 0.234964500
0.667981850 0.415354270 0.235041260
0.418024800 0.914685210 0.234916790
0.417925310 0.665598460 0.235353920
0.167684280 0.915281170 0.234850010
0.667199920 0.665597380 0.235003550
0.475442800 0.352382550 0.330655960
0.396405590 0.510247090 0.317998530
0.251168350 0.431243250 0.323091390
0.085878130 0.511153950 0.320869310
0.389401540 0.440475320 0.336797570
0.169095760 0.422006920 0.313894600
0.533446080 0.466692680 0.404038460
0.282664900 0.596941090 0.430107370
0.399681990 0.469801440 0.412259500
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 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)
0.66663081 0.66670270 0.99973029
0.41667526 0.91665717 0.99972670
0.41667598 0.66670358 0.99973299
0.16665610 0.91668987 0.99968592
0.91664333 0.41665988 0.99974156
0.91660805 0.16664849 0.99968585
0.66666931 0.41666434 0.99968901
0.16663914 0.16667203 0.99973626
0.91661649 0.91676597 0.99969609
0.91662345 0.66673487 0.99974066
0.66666402 0.91669384 0.99969295
0.16664966 0.66672843 0.99974184
0.66674803 0.16664516 0.99968749
0.41670854 0.41667171 0.99973973
0.41671227 0.16664866 0.99973962
0.16665629 0.41668271 0.99971477
0.75003659 0.74989626 0.07811711
0.75004171 0.50003182 0.07810807
0.50003379 0.74996253 0.07818068
0.00025855 0.49982350 0.07828000
0.49995691 0.99997167 0.07811008
0.24983947 0.25018600 0.07825327
0.25007335 0.00000120 0.07809368
0.00022389 0.25016545 0.07819377
0.50000299 0.50005659 0.07809373
0.25006451 0.74998703 0.07810282
0.24988576 0.49986616 0.07822144
0.00015299 0.74969127 0.07814738
0.75014009 0.24988492 0.07810222
0.75004024 0.00004505 0.07810316
0.49974046 0.25008907 0.07813800
0.99997364 0.00005990 0.07808533
0.33258634 0.33308942 0.15614377
0.08418730 0.58204271 0.15635450
0.08444296 0.33347391 0.15663917
0.83361083 0.58289673 0.15573787
0.58408069 0.08295610 0.15550598
0.58401266 0.83280952 0.15564589
0.33392990 0.08239645 0.15565257
0.83403008 0.83290389 0.15547485
0.58389480 0.58250390 0.15576395
0.58452380 0.33214368 0.15529040
0.33379239 0.58324283 0.15552186
0.83417322 0.33255067 0.15550245
0.33364342 0.83278540 0.15569490
0.08347016 0.08304688 0.15547899
0.08326348 0.83319860 0.15539766
0.83386170 0.08276120 0.15585903
0.41992404 0.41517099 0.23343306
0.41964535 0.16304677 0.23452606
0.16784991 0.41466764 0.23686626
0.66816966 0.16506813 0.23521558
0.16769366 0.66741036 0.23446746
0.91755100 0.91561210 0.23497216
0.91582535 0.66704024 0.23474195
0.66791224 0.91523948 0.23487479
0.16793282 0.16316700 0.23461669
0.91557700 0.41563255 0.23474832
0.91753649 0.16531363 0.23496450
0.66798185 0.41535427 0.23504126
0.41802480 0.91468521 0.23491679
0.41792531 0.66559846 0.23535392
0.16768428 0.91528117 0.23485001
0.66719992 0.66559738 0.23500355
0.47544280 0.35238255 0.33065596
0.39640559 0.51024709 0.31799853
0.25116835 0.43124325 0.32309139
0.08587813 0.51115395 0.32086931
0.38940154 0.44047532 0.33679757
0.16909576 0.42200692 0.31389460
0.53344608 0.46669268 0.40403846
0.28266490 0.59694109 0.43010737
0.39968199 0.46980144 0.41225950
position of ions in cartesian coordinates (Angst):
11.08670221 6.40137068 29.04457427
9.70108013 8.80131778 29.04446998
8.31548288 6.40137912 29.04465272
6.92932397 8.80163175 29.04328522
12.47246615 4.00057528 29.04490170
11.08614936 1.60008165 29.04328319
9.70105391 4.00061810 29.04337499
2.77144955 1.60030767 29.04474772
15.24448168 8.80236243 29.04358068
13.85852394 6.40167956 29.04487555
12.47288379 8.80166987 29.04348946
5.54360383 6.40161772 29.04490983
8.31595785 1.60004968 29.04333083
6.92980470 4.00068886 29.04484853
5.54385578 1.60008328 29.04484533
4.15756139 4.00079448 29.04412338
12.47259309 7.20015672 2.26949031
11.08753883 4.80107405 2.26922767
9.70120441 7.20079302 2.27133717
2.77361310 4.79907385 2.27422265
11.08626522 9.60126504 2.26928607
4.15683880 2.40217015 2.27344608
2.77254488 0.00001152 2.26880961
1.38926191 2.40197284 2.27171747
8.31552185 4.80131188 2.26881106
6.92995582 7.20102826 2.26907515
5.54144150 4.79948346 2.27252135
4.15757226 7.19818850 2.27036972
9.70195272 2.39927932 2.26905772
8.31587087 0.00043255 2.26908503
6.92692876 2.40123947 2.27009721
11.08693980 0.00057513 2.26856702
5.53381604 3.19817041 4.53635282
4.15990084 5.58850464 4.54247504
2.78480660 3.20186210 4.55074539
12.47341879 5.59670455 4.52456045
6.93550719 0.79650607 4.51782349
11.09152789 7.99625146 4.52188821
4.15900801 0.79113257 4.52208228
13.86396916 7.99715756 4.51691909
9.70266450 5.59293278 4.52531814
8.32177880 3.18908985 4.51156037
6.93390031 5.60002764 4.51828484
11.09187308 3.19299758 4.51772093
8.31557546 7.99601987 4.52331207
1.38579154 0.79737770 4.51703936
5.54192866 7.99998723 4.51467653
9.70372386 0.79463473 4.52808044
6.95713546 3.98627964 6.78179297
5.55640765 1.56549960 6.81354725
4.15962450 3.98144671 6.88153570
8.32297713 1.58490777 6.83357947
5.55895880 6.40816530 6.81184478
15.24844608 8.79128350 6.82650753
13.85136829 6.40461158 6.81981938
12.47866051 8.78770578 6.82367870
2.76636249 1.56665400 6.81618027
12.45494890 3.99071133 6.82000444
11.08904315 1.58726494 6.82628499
9.70834360 3.98803941 6.82851505
9.70511088 8.78238393 6.82489890
8.32320790 6.39076827 6.83759858
6.93291425 8.78810606 6.82295878
11.08688459 6.39075790 6.82741949
7.22460183 3.38341411 9.60635252
7.22343837 4.89915634 9.23862367
5.17525377 4.14059804 9.38658353
3.78567860 4.90786359 9.32202675
6.75900885 4.22924010 9.78478109
4.21412204 4.05191508 9.11939462
8.50135088 4.48096706 11.73829100
6.44299057 5.73155199 12.49565566
7.03555505 4.51081593 11.97713202
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4218491E+04 (-0.2538372E+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] -14400.246517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792802
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -400256.41996834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00715615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00071106
eigenvalues EBANDS = 2459.21543667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.49136516 eV
energy without entropy = 4218.49065409 energy(sigma->0) = 4218.49112814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323733E+04 (-0.3927205E+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] -14400.246517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792802
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -400256.41996834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00715615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00307414
eigenvalues EBANDS = -1864.51366730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.24152402 eV
energy without entropy = -105.23844988 energy(sigma->0) = -105.24049931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3213448E+03 (-0.3008137E+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] -14400.246517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792802
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -400256.41996834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00715615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01440619
eigenvalues EBANDS = -2185.87599253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.58636892 eV
energy without entropy = -426.60077511 energy(sigma->0) = -426.59117098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8554064E+01 (-0.8442420E+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] -14400.246517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792802
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -400256.41996834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00715615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01561255
eigenvalues EBANDS = -2194.43126325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14043327 eV
energy without entropy = -435.15604582 energy(sigma->0) = -435.14563745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2900152E+00 (-0.2893510E+00)
number of electron 674.0000014 magnetization 69.8837443
augmentation part 188.3606695 magnetization 53.5983722
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14400.246517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99998E+01 rms(broyden)= 0.99994E+01
rms(prec ) = 0.10074E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792802
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -400256.41996834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00715615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01545712
eigenvalues EBANDS = -2194.72112301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43044846 eV
energy without entropy = -435.44590558 energy(sigma->0) = -435.43560084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.4628420E+02 (-0.1067365E+02)
number of electron 674.0000015 magnetization 67.3176720
augmentation part 199.7818350 magnetization 50.7869171
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.893929 electrons x Angstroem
Tr[quadrupol] -14385.964862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023378 eV
added-field ion interaction 18.859271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74361E+01 rms(broyden)= 0.74353E+01
rms(prec ) = 0.80166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.48807324
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399399.74038701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.15151529
PAW double counting = 52104.96878275 -50397.13536944
entropy T*S EENTRO = 0.00478752
eigenvalues EBANDS = -2939.07183359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14625335 eV
energy without entropy = -389.15104087 energy(sigma->0) = -389.14784919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.4342205E+03 (-0.4559978E+02)
number of electron 674.0000013 magnetization 65.8677022
augmentation part 181.3801609 magnetization 44.6721897
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -7.002282 electrons x Angstroem
Tr[quadrupol] -14409.910768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.434440 eV
added-field ion interaction -126.835311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14921E+02 rms(broyden)= 0.14921E+02
rms(prec ) = 0.20201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
1.0036 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.38242965
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -400345.91433133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.14538553
PAW double counting = 55742.51827576 -54064.61441810
entropy T*S EENTRO = -0.00638706
eigenvalues EBANDS = -2240.06585935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -823.36672701 eV
energy without entropy = -823.36033995 energy(sigma->0) = -823.36459799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.3284330E+03 (-0.1136604E+02)
number of electron 674.0000015 magnetization 62.7725628
augmentation part 195.0965096 magnetization 51.2962846
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.515015 electrons x Angstroem
Tr[quadrupol] -14407.515924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067149 eV
added-field ion interaction 36.482587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89943E+01 rms(broyden)= 0.89939E+01
rms(prec ) = 0.10178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
1.3823 0.3395 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.06761818
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -400121.72399726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.46081049
PAW double counting = 57620.88911110 -55966.79942347
entropy T*S EENTRO = -0.00401299
eigenvalues EBANDS = -2276.01203302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.93374910 eV
energy without entropy = -494.92973611 energy(sigma->0) = -494.93241144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.8662070E+02 (-0.7285001E+01)
number of electron 674.0000015 magnetization 59.9902508
augmentation part 200.8316719 magnetization 49.1507047
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.465918 electrons x Angstroem
Tr[quadrupol] -14383.718859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006351 eV
added-field ion interaction -13.999867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55298E+01 rms(broyden)= 0.55296E+01
rms(prec ) = 0.72672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
1.7724 0.6251 0.3571 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.64596258
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399402.57775031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70647031
PAW double counting = 60665.92785746 -59045.22906617
entropy T*S EENTRO = -0.02545465
eigenvalues EBANDS = -2830.94924162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31304453 eV
energy without entropy = -408.28758988 energy(sigma->0) = -408.30455965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.2479229E+02 (-0.3717364E+01)
number of electron 674.0000015 magnetization 58.1762146
augmentation part 200.3142432 magnetization 43.7127800
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.003210 electrons x Angstroem
Tr[quadrupol] -14406.109010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.117397 eV
added-field ion interaction -60.192282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38538E+01 rms(broyden)= 0.38536E+01
rms(prec ) = 0.52527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
1.9395 0.5570 0.5570 0.3484 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.34250141
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399958.94095743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26561097
PAW double counting = 61495.68365772 -59870.85846429
entropy T*S EENTRO = -0.00477338
eigenvalues EBANDS = -2211.19650564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52075276 eV
energy without entropy = -383.51597938 energy(sigma->0) = -383.51916164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.1442954E+01 (-0.1950900E+01)
number of electron 674.0000015 magnetization 56.6398289
augmentation part 200.5394068 magnetization 40.2763068
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.319679 electrons x Angstroem
Tr[quadrupol] -14413.471181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002990 eV
added-field ion interaction -11.513284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40181E+01 rms(broyden)= 0.40174E+01
rms(prec ) = 0.51208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
2.1685 0.5777 0.4530 0.4530 0.1249 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.13590610
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -400097.65274964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.23794016
PAW double counting = 62038.85544827 -60416.71739642
entropy T*S EENTRO = -0.01085713
eigenvalues EBANDS = -2118.11426780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.07779857 eV
energy without entropy = -382.06694144 energy(sigma->0) = -382.07417953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9993
total energy-change (2. order) : 0.7388233E+01 (-0.6253216E+00)
number of electron 674.0000015 magnetization 55.6312293
augmentation part 200.6165709 magnetization 40.3896361
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.183326 electrons x Angstroem
Tr[quadrupol] -14407.261037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000983 eV
added-field ion interaction 7.696486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26472E+01 rms(broyden)= 0.26470E+01
rms(prec ) = 0.32648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
2.0513 0.6369 0.6369 0.4294 0.4294 0.1246 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.34768278
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399969.63523693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90765431
PAW double counting = 62660.91660135 -61046.05360775
entropy T*S EENTRO = -0.01116163
eigenvalues EBANDS = -2248.34967581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.68956580 eV
energy without entropy = -374.67840417 energy(sigma->0) = -374.68584526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) : 0.1456730E+01 (-0.3014580E+00)
number of electron 674.0000015 magnetization 54.8273788
augmentation part 200.9609000 magnetization 38.8259423
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.427787 electrons x Angstroem
Tr[quadrupol] -14402.058930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005354 eV
added-field ion interaction 21.788622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20544E+01 rms(broyden)= 0.20543E+01
rms(prec ) = 0.25943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
2.0598 0.6563 0.6563 0.4381 0.4381 0.1246 0.3376 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.43544829
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399841.39861178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61215729
PAW double counting = 62290.40952051 -60672.38946540
entropy T*S EENTRO = -0.00310335
eigenvalues EBANDS = -2392.08695916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.23283573 eV
energy without entropy = -373.22973238 energy(sigma->0) = -373.23180128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.7323985E+00 (-0.1419829E+00)
number of electron 674.0000015 magnetization 52.9734195
augmentation part 200.9916385 magnetization 37.4368813
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.478727 electrons x Angstroem
Tr[quadrupol] -14398.202723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006705 eV
added-field ion interaction 22.954786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12958E+01 rms(broyden)= 0.12957E+01
rms(prec ) = 0.14187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
2.1170 0.8743 0.8743 0.5405 0.4151 0.4151 0.1246 0.2645 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.60026187
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399763.21319411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00076438
PAW double counting = 62273.01799618 -60654.93680365
entropy T*S EENTRO = -0.01120166
eigenvalues EBANDS = -2469.61123509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96523420 eV
energy without entropy = -373.95403254 energy(sigma->0) = -373.96150031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.6623359E+01 (-0.1597078E+00)
number of electron 674.0000015 magnetization 50.5600528
augmentation part 201.0725149 magnetization 35.3998877
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.528574 electrons x Angstroem
Tr[quadrupol] -14393.426048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008174 eV
added-field ion interaction 34.807351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16982E+01 rms(broyden)= 0.16980E+01
rms(prec ) = 0.20784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
2.0117 0.9339 0.9339 0.6208 0.6208 0.3796 0.3796 0.1246 0.2493 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.45135737
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399669.62319954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.71412969
PAW double counting = 62418.01466486 -60801.44711806
entropy T*S EENTRO = -0.01320945
eigenvalues EBANDS = -2575.87339644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58859368 eV
energy without entropy = -380.57538423 energy(sigma->0) = -380.58419053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.3476288E+01 (-0.1615390E+00)
number of electron 674.0000015 magnetization 48.3963413
augmentation part 200.5379782 magnetization 32.9505815
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.536501 electrons x Angstroem
Tr[quadrupol] -14394.262261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008421 eV
added-field ion interaction 20.922887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12866E+01 rms(broyden)= 0.12866E+01
rms(prec ) = 0.15690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
1.6391 1.6391 0.9126 0.7418 0.7418 0.3778 0.3778 0.3873 0.1246 0.2637
0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.56664693
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399737.39224210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.75774838
PAW double counting = 62356.57181795 -60737.36200128
entropy T*S EENTRO = -0.01799063
eigenvalues EBANDS = -2498.37703882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06488169 eV
energy without entropy = -384.04689106 energy(sigma->0) = -384.05888481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.4255554E+01 (-0.1560820E+00)
number of electron 674.0000015 magnetization 45.9867168
augmentation part 200.1779716 magnetization 30.9049598
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.449087 electrons x Angstroem
Tr[quadrupol] -14396.268336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005900 eV
added-field ion interaction 13.494139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90426E+00 rms(broyden)= 0.90422E+00
rms(prec ) = 0.99676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
1.9277 1.9277 0.9343 0.6838 0.6838 0.6443 0.3688 0.3688 0.1246 0.2612
0.2311 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.14041941
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399797.35599941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.65080639
PAW double counting = 62235.28346537 -60613.82748906
entropy T*S EENTRO = -0.00109685
eigenvalues EBANDS = -2434.39871945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.32043571 eV
energy without entropy = -388.31933886 energy(sigma->0) = -388.32007009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.3206299E+01 (-0.7999566E-01)
number of electron 674.0000015 magnetization 44.1327051
augmentation part 200.1946692 magnetization 29.6561043
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.536684 electrons x Angstroem
Tr[quadrupol] -14395.630447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008426 eV
added-field ion interaction 12.923715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65220E+00 rms(broyden)= 0.65218E+00
rms(prec ) = 0.71059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
2.0140 2.0140 0.9443 0.6692 0.6692 0.7006 0.3940 0.3940 0.3887 0.1246
0.2540 0.2540 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.56746903
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399786.30610719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.34208512
PAW double counting = 62223.78927549 -60602.75690093
entropy T*S EENTRO = -0.00463765
eigenvalues EBANDS = -2445.34609631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.52673454 eV
energy without entropy = -391.52209689 energy(sigma->0) = -391.52518866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.2834414E+01 (-0.5879865E-01)
number of electron 674.0000015 magnetization 41.6912699
augmentation part 200.3032475 magnetization 27.9343681
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.658984 electrons x Angstroem
Tr[quadrupol] -14394.903775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012704 eV
added-field ion interaction 31.598074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65075E+00 rms(broyden)= 0.65074E+00
rms(prec ) = 0.72501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.1318 2.1318 0.8826 0.8826 0.7246 0.7246 0.5489 0.3867 0.3867 0.1246
0.2859 0.2633 0.2289 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.23754961
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399748.07476241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.22779555
PAW double counting = 62187.07764291 -60566.54344763
entropy T*S EENTRO = -0.00939114
eigenvalues EBANDS = -2502.46471293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.36114816 eV
energy without entropy = -394.35175702 energy(sigma->0) = -394.35801778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.2846469E+01 (-0.7443409E-01)
number of electron 674.0000015 magnetization 38.9678326
augmentation part 200.4343481 magnetization 26.2771232
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.776449 electrons x Angstroem
Tr[quadrupol] -14393.782061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017637 eV
added-field ion interaction 44.180337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69642E+00 rms(broyden)= 0.69641E+00
rms(prec ) = 0.78831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.2135 2.2135 1.0025 1.0025 0.7410 0.7410 0.4701 0.4701 0.3740 0.3740
0.1246 0.2670 0.2444 0.1906 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.81487992
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399705.39555541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.30404493
PAW double counting = 62104.83422462 -60484.35995981
entropy T*S EENTRO = -0.01557587
eigenvalues EBANDS = -2558.57785310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.20761684 eV
energy without entropy = -397.19204097 energy(sigma->0) = -397.20242488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11487
total energy-change (2. order) :-0.2493897E+01 (-0.7481749E-01)
number of electron 674.0000015 magnetization 35.3668487
augmentation part 200.4806055 magnetization 23.7668014
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.878468 electrons x Angstroem
Tr[quadrupol] -14392.809107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022576 eV
added-field ion interaction 49.985271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73024E+00 rms(broyden)= 0.73024E+00
rms(prec ) = 0.84075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7600
2.3848 2.3848 1.3061 1.3061 0.6826 0.6826 0.6408 0.6408 0.3783 0.3783
0.1246 0.3501 0.2521 0.2521 0.1920 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.61487518
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399676.44669656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.74105096
PAW double counting = 62031.49509681 -60410.89091531
entropy T*S EENTRO = -0.01527850
eigenvalues EBANDS = -2594.38782457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.70151411 eV
energy without entropy = -399.68623561 energy(sigma->0) = -399.69642128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11921
total energy-change (2. order) :-0.3188687E+01 (-0.1030693E+00)
number of electron 674.0000015 magnetization 29.6361401
augmentation part 200.3593009 magnetization 19.3141750
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.903024 electrons x Angstroem
Tr[quadrupol] -14392.568462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023856 eV
added-field ion interaction 51.382529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74957E+00 rms(broyden)= 0.74957E+00
rms(prec ) = 0.88972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
3.9017 2.3063 1.4858 1.4858 0.6947 0.6947 0.6840 0.6840 0.5066 0.3796
0.3796 0.1246 0.3121 0.2573 0.2430 0.1920 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.01085253
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399670.77217333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.57172362
PAW double counting = 61970.03401532 -60349.06072242
entropy T*S EENTRO = -0.01711124
eigenvalues EBANDS = -2602.84496359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.89020122 eV
energy without entropy = -402.87308998 energy(sigma->0) = -402.88449747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12947
total energy-change (2. order) :-0.4327871E+01 (-0.1943159E+00)
number of electron 674.0000015 magnetization 25.7605507
augmentation part 200.1724138 magnetization 18.0605838
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.836452 electrons x Angstroem
Tr[quadrupol] -14392.831171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020468 eV
added-field ion interaction 42.603247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85052E+00 rms(broyden)= 0.85051E+00
rms(prec ) = 0.10146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
4.5969 2.4063 1.5407 1.5407 0.7024 0.7024 0.6938 0.6938 0.5274 0.3782
0.3782 0.1246 0.3216 0.2571 0.2418 0.2055 0.1923 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.23495830
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399676.43738041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.46111055
PAW double counting = 61869.85877445 -60248.37918501
entropy T*S EENTRO = -0.03109611
eigenvalues EBANDS = -2590.11343152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.21807187 eV
energy without entropy = -407.18697575 energy(sigma->0) = -407.20770649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) :-0.1785219E+01 (-0.7471059E-01)
number of electron 674.0000015 magnetization 25.0873713
augmentation part 200.0748217 magnetization 19.1253440
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.749402 electrons x Angstroem
Tr[quadrupol] -14393.369681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016430 eV
added-field ion interaction 31.461722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74220E+00 rms(broyden)= 0.74219E+00
rms(prec ) = 0.86449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
4.6019 2.4077 1.5416 1.5416 0.7024 0.7024 0.6938 0.6938 0.5267 0.3782
0.3782 0.1246 0.3215 0.2572 0.2417 0.2053 0.1922 0.1767 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.09747279
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399687.77692038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.05368468
PAW double counting = 61783.16086948 -60161.21235740
entropy T*S EENTRO = -0.02388073
eigenvalues EBANDS = -2568.49033684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00329051 eV
energy without entropy = -408.97940979 energy(sigma->0) = -408.99533027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.3465215E+00 (-0.4620858E-02)
number of electron 674.0000015 magnetization 25.7743986
augmentation part 200.0598488 magnetization 20.1287322
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.759580 electrons x Angstroem
Tr[quadrupol] -14395.094544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016879 eV
added-field ion interaction 61.350901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69547E+00 rms(broyden)= 0.69547E+00
rms(prec ) = 0.79739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8073
4.5949 2.4053 1.5339 1.5339 0.7030 0.7030 0.6935 0.6935 0.5351 0.2856
0.3777 0.3777 0.3233 0.1246 0.2576 0.2392 0.2101 0.1923 0.1805 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.98620199
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399690.67153070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73515380
PAW double counting = 61768.63974564 -60146.61415727
entropy T*S EENTRO = -0.02323666
eigenvalues EBANDS = -2595.59016674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34981206 eV
energy without entropy = -409.32657540 energy(sigma->0) = -409.34206651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) : 0.2201186E+00 (-0.1648758E-02)
number of electron 674.0000015 magnetization 26.9682281
augmentation part 200.0724869 magnetization 20.9451592
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.774121 electrons x Angstroem
Tr[quadrupol] -14394.161353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017532 eV
added-field ion interaction 48.667261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68236E+00 rms(broyden)= 0.68236E+00
rms(prec ) = 0.77943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
4.5702 2.3591 1.3965 1.5123 1.5123 0.7060 0.7060 0.6933 0.6933 0.4669
0.3733 0.3733 0.4063 0.4063 0.1246 0.3051 0.2571 0.2428 0.1920 0.2022
0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.30190923
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399687.95886988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.89592923
PAW double counting = 61777.40492148 -60155.39793172
entropy T*S EENTRO = -0.02603635
eigenvalues EBANDS = -2585.53779334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12969346 eV
energy without entropy = -409.10365711 energy(sigma->0) = -409.12101468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) : 0.4273344E+00 (-0.3157108E-02)
number of electron 674.0000015 magnetization 29.9219710
augmentation part 200.0899083 magnetization 23.1998584
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.827807 electrons x Angstroem
Tr[quadrupol] -14393.586767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020048 eV
added-field ion interaction 44.632821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62081E+00 rms(broyden)= 0.62081E+00
rms(prec ) = 0.68969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
4.5663 2.8848 2.2393 1.4776 1.4776 0.7083 0.7083 0.7205 0.7205 0.5420
0.5420 0.3787 0.3787 0.4313 0.1246 0.3202 0.2520 0.2520 0.2465 0.1920
0.2017 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.26495398
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399683.69885112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24606720
PAW double counting = 61789.85692429 -60167.84723547
entropy T*S EENTRO = -0.02979724
eigenvalues EBANDS = -2585.68259859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70235907 eV
energy without entropy = -408.67256183 energy(sigma->0) = -408.69242666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12707
total energy-change (2. order) : 0.6432999E+00 (-0.1273910E-01)
number of electron 674.0000015 magnetization 32.5780534
augmentation part 200.1279048 magnetization 24.2268474
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.928648 electrons x Angstroem
Tr[quadrupol] -14392.425716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025229 eV
added-field ion interaction 44.528346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61121E+00 rms(broyden)= 0.61121E+00
rms(prec ) = 0.67320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
4.6455 4.2978 2.2409 1.4567 1.4567 0.7140 0.7140 0.7157 0.7157 0.6511
0.6511 0.5061 0.3775 0.3775 0.1246 0.3297 0.2815 0.2576 0.2443 0.2295
0.1920 0.2020 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.15529677
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399670.39563925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88126347
PAW double counting = 61837.47754128 -60215.70373138
entropy T*S EENTRO = -0.02357864
eigenvalues EBANDS = -2598.63838927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.05905913 eV
energy without entropy = -408.03548050 energy(sigma->0) = -408.05119959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12553
total energy-change (2. order) : 0.2846640E+00 (-0.7724932E-02)
number of electron 674.0000015 magnetization 37.7581711
augmentation part 200.1548363 magnetization 28.1873739
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.984851 electrons x Angstroem
Tr[quadrupol] -14391.354366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028376 eV
added-field ion interaction 44.284854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65499E+00 rms(broyden)= 0.65498E+00
rms(prec ) = 0.72550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
5.9224 4.6367 2.3172 1.4481 1.4481 0.7098 0.7098 0.7568 0.7568 0.6900
0.6900 0.5329 0.3767 0.3767 0.1246 0.3188 0.3188 0.2622 0.2518 0.2439
0.2022 0.1920 0.1730 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.90865892
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399657.84645816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.36105972
PAW double counting = 61866.95781470 -60245.30236314
entropy T*S EENTRO = -0.01089125
eigenvalues EBANDS = -2611.03039382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.77439514 eV
energy without entropy = -407.76350388 energy(sigma->0) = -407.77076472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13833
total energy-change (2. order) : 0.8821101E+00 (-0.1722320E-01)
number of electron 674.0000015 magnetization 26.5333768
augmentation part 200.1547063 magnetization 15.9670645
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.105068 electrons x Angstroem
Tr[quadrupol] -14389.681927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035726 eV
added-field ion interaction 49.690521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78577E+00 rms(broyden)= 0.78576E+00
rms(prec ) = 0.82240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9274
6.2452 1.9422 1.9422 2.1830 1.3893 1.3893 0.7077 0.7077 0.8378 0.8378
0.6915 0.6238 0.6238 0.3767 0.3767 0.3618 0.1246 0.3177 0.2580 0.2511
0.2451 0.2021 0.1919 0.1876 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.30697523
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399633.65292592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.70639865
PAW double counting = 61884.41598788 -60262.62696929
entropy T*S EENTRO = 0.00133079
eigenvalues EBANDS = -2641.23126030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.89228508 eV
energy without entropy = -406.89361587 energy(sigma->0) = -406.89272868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15749
total energy-change (2. order) :-0.3948430E+01 (-0.1015832E+00)
number of electron 674.0000015 magnetization 18.3447868
augmentation part 200.0813283 magnetization 11.2058647
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.763246 electrons x Angstroem
Tr[quadrupol] -14395.358399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017042 eV
added-field ion interaction 61.646981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56280E+00 rms(broyden)= 0.56278E+00
rms(prec ) = 0.60162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
9.3180 2.2514 2.2514 2.1901 1.4106 1.4106 1.0832 1.0832 0.7046 0.7046
0.6219 0.6219 0.5408 0.5408 0.3768 0.3768 0.1246 0.3524 0.3083 0.2554
0.2554 0.2433 0.2019 0.1919 0.1870 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.28211871
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399695.20106118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50377999
PAW double counting = 61787.37119141 -60165.48242205
entropy T*S EENTRO = -0.02807257
eigenvalues EBANDS = -2591.47442751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84071531 eV
energy without entropy = -410.81264274 energy(sigma->0) = -410.83135779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15947
total energy-change (2. order) :-0.2427123E+01 (-0.9368987E-01)
number of electron 674.0000015 magnetization 10.3300138
augmentation part 199.9942697 magnetization 6.5816188
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.493701 electrons x Angstroem
Tr[quadrupol] -14399.092744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007131 eV
added-field ion interaction 47.241115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57697E+00 rms(broyden)= 0.57694E+00
rms(prec ) = 0.59115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
11.9403 2.3777 2.3777 2.1176 1.4750 1.4750 1.1328 1.1328 0.7046 0.7046
0.6518 0.6518 0.5286 0.5286 0.3768 0.3768 0.1246 0.3579 0.3331 0.2925
0.2555 0.2530 0.2443 0.2019 0.1919 0.1709 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.88616444
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399746.17483882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33271603
PAW double counting = 61701.17038190 -60078.99798873
entropy T*S EENTRO = -0.01738378
eigenvalues EBANDS = -2526.65506728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26783836 eV
energy without entropy = -413.25045458 energy(sigma->0) = -413.26204376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14912
total energy-change (2. order) :-0.1411158E+01 (-0.3465174E-01)
number of electron 674.0000015 magnetization 5.6030027
augmentation part 199.9554869 magnetization 3.9393108
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.209329 electrons x Angstroem
Tr[quadrupol] -14402.048503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction 20.654737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43645E+00 rms(broyden)= 0.43644E+00
rms(prec ) = 0.47566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
13.8304 2.3101 2.3101 2.0734 1.5331 1.5331 1.1378 1.1378 0.7046 0.7046
0.6490 0.6490 0.5372 0.5372 0.3765 0.3765 0.1246 0.3556 0.3215 0.3215
0.3079 0.2547 0.2547 0.2421 0.2019 0.1919 0.1709 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.30563564
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399794.74854378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89178788
PAW double counting = 61675.21210109 -60053.17131253
entropy T*S EENTRO = 0.01314526
eigenvalues EBANDS = -2451.36998806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67899662 eV
energy without entropy = -414.69214188 energy(sigma->0) = -414.68337837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12876
total energy-change (2. order) :-0.6884282E+00 (-0.1145696E-01)
number of electron 674.0000015 magnetization 4.1648465
augmentation part 199.9535086 magnetization 3.1902478
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.047491 electrons x Angstroem
Tr[quadrupol] -14403.673636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -2.560568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32061E+00 rms(broyden)= 0.32060E+00
rms(prec ) = 0.35333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
14.8654 2.2751 2.2751 2.0293 1.5631 1.5631 1.1496 1.1496 0.7044 0.7044
0.6529 0.6529 0.5680 0.5680 0.4472 0.4472 0.3771 0.3771 0.3563 0.1246
0.3105 0.2641 0.2574 0.2456 0.2456 0.2019 0.1919 0.1709 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09154633
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399821.62991543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16956450
PAW double counting = 61663.20088928 -60041.29043342
entropy T*S EENTRO = 0.00966362
eigenvalues EBANDS = -2401.10691758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36742481 eV
energy without entropy = -415.37708843 energy(sigma->0) = -415.37064602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.2325991E+00 (-0.2558368E-02)
number of electron 674.0000015 magnetization 4.3405342
augmentation part 199.9615577 magnetization 3.6910270
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.133357 electrons x Angstroem
Tr[quadrupol] -14404.521936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000520 eV
added-field ion interaction -4.404998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32916E+00 rms(broyden)= 0.32916E+00
rms(prec ) = 0.37591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
15.5435 2.3551 2.3551 1.8847 1.6355 1.6355 1.1385 1.1385 0.7193 0.7193
0.7151 0.7151 0.6113 0.6113 0.5909 0.5909 0.3769 0.3769 0.3524 0.1246
0.3155 0.2862 0.2559 0.2519 0.2441 0.1709 0.2019 0.1919 0.1859 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.24666151
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399828.39312061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92378168
PAW double counting = 61672.97377932 -60051.21316646
entropy T*S EENTRO = 0.00890961
eigenvalues EBANDS = -2392.33504681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60002387 eV
energy without entropy = -415.60893349 energy(sigma->0) = -415.60299374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.2978953E+00 (-0.2679192E-02)
number of electron 674.0000015 magnetization 4.4457557
augmentation part 199.9897407 magnetization 3.8201653
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.077860 electrons x Angstroem
Tr[quadrupol] -14404.452225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -4.662582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37686E+00 rms(broyden)= 0.37685E+00
rms(prec ) = 0.48069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
16.6353 2.4552 2.4552 2.0772 2.0772 1.4401 1.2551 1.2551 0.8272 0.8272
0.7059 0.7059 0.6298 0.6298 0.5466 0.5466 0.3766 0.3766 0.3953 0.3953
0.1246 0.3114 0.2821 0.2542 0.2518 0.2432 0.2019 0.1919 0.1863 0.1709
0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98942117
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399822.19561697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60714215
PAW double counting = 61710.16182007 -60088.71578458
entropy T*S EENTRO = 0.00586678
eigenvalues EBANDS = -2397.93894564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89791913 eV
energy without entropy = -415.90378591 energy(sigma->0) = -415.89987472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11357
total energy-change (2. order) :-0.6736018E-01 (-0.3985663E-02)
number of electron 674.0000015 magnetization 2.0411863
augmentation part 200.0139511 magnetization 1.4474108
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.123191 electrons x Angstroem
Tr[quadrupol] -14404.384624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -4.436728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28608E+00 rms(broyden)= 0.28608E+00
rms(prec ) = 0.35905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
19.5476 2.3688 2.3688 2.1585 2.1585 1.3916 1.3916 1.3843 0.7048 0.7048
0.8137 0.8137 0.6823 0.6823 0.5774 0.5108 0.5108 0.3767 0.3767 0.3961
0.3564 0.1246 0.3118 0.2735 0.2545 0.2510 0.2431 0.2019 0.1919 0.1863
0.1711 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21500815
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399809.38150989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32762212
PAW double counting = 61763.87174290 -60142.90113421
entropy T*S EENTRO = 0.00433511
eigenvalues EBANDS = -2410.28952137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96527930 eV
energy without entropy = -415.96961441 energy(sigma->0) = -415.96672434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11187
total energy-change (2. order) :-0.2083344E+00 (-0.2964092E-02)
number of electron 674.0000015 magnetization 0.6615589
augmentation part 200.0430863 magnetization 0.5349564
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.212384 electrons x Angstroem
Tr[quadrupol] -14405.004409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001320 eV
added-field ion interaction -5.114347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19382E+00 rms(broyden)= 0.19382E+00
rms(prec ) = 0.23113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
21.6593 2.5322 2.5322 2.0252 2.0252 1.4074 1.4074 1.4605 0.8667 0.8667
0.7067 0.7067 0.7358 0.7358 0.5499 0.5499 0.5062 0.5062 0.3768 0.3768
0.3578 0.1246 0.3201 0.2955 0.2689 0.2542 0.2512 0.2428 0.2019 0.1919
0.1863 0.1709 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.53651364
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399806.63546789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91892072
PAW double counting = 61756.97015244 -60136.15391188
entropy T*S EENTRO = 0.00419392
eigenvalues EBANDS = -2412.00219257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17361373 eV
energy without entropy = -416.17780765 energy(sigma->0) = -416.17501170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.2165150E+00 (-0.1108778E-02)
number of electron 674.0000015 magnetization 0.5529906
augmentation part 200.0643377 magnetization 0.6864197
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.214604 electrons x Angstroem
Tr[quadrupol] -14404.960812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001347 eV
added-field ion interaction -10.930467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18923E+00 rms(broyden)= 0.18922E+00
rms(prec ) = 0.22823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
21.9344 2.5846 2.5846 2.0267 2.0267 1.4879 1.4166 1.4166 0.9065 0.9065
0.7074 0.7074 0.7338 0.7338 0.5354 0.5354 0.4898 0.4898 0.3767 0.3767
0.3775 0.3775 0.1246 0.3124 0.3075 0.2571 0.2571 0.2433 0.2473 0.2019
0.1919 0.1863 0.1708 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.72036585
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399802.45642567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62310638
PAW double counting = 61744.36116227 -60123.54569135
entropy T*S EENTRO = 0.00378132
eigenvalues EBANDS = -2410.28460536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39012868 eV
energy without entropy = -416.39391000 energy(sigma->0) = -416.39138912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) :-0.5884601E-01 (-0.3349936E-03)
number of electron 674.0000015 magnetization 0.7075572
augmentation part 200.0714178 magnetization 0.8547203
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.187539 electrons x Angstroem
Tr[quadrupol] -14404.588670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction -11.790187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17302E+00 rms(broyden)= 0.17302E+00
rms(prec ) = 0.20919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
22.0759 2.6301 2.6301 2.0368 2.0368 1.4489 1.4489 1.4816 0.9275 0.9275
0.7086 0.7086 0.7660 0.7660 0.5899 0.5899 0.5510 0.5302 0.5302 0.3767
0.3767 0.3669 0.1246 0.3371 0.3100 0.2696 0.2544 0.2512 0.2433 0.2353
0.2019 0.1919 0.1863 0.1709 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.86096476
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399794.44868860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52224709
PAW double counting = 61746.08870480 -60125.29797197
entropy T*S EENTRO = 0.00395431
eigenvalues EBANDS = -2417.36636298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44897469 eV
energy without entropy = -416.45292901 energy(sigma->0) = -416.45029280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.1149557E+00 (-0.3689451E-03)
number of electron 674.0000015 magnetization 0.8962253
augmentation part 200.0818283 magnetization 1.0076499
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.155199 electrons x Angstroem
Tr[quadrupol] -14403.965394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000705 eV
added-field ion interaction -10.683094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14705E+00 rms(broyden)= 0.14705E+00
rms(prec ) = 0.17316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
22.2815 2.6941 2.6941 2.0446 2.0446 1.4763 1.4763 1.4420 1.0240 1.0240
0.8747 0.8747 0.7063 0.7063 0.6465 0.6465 0.5693 0.5336 0.5336 0.3767
0.3767 0.3617 0.3617 0.1246 0.3125 0.2818 0.2566 0.2566 0.2495 0.2430
0.2019 0.1919 0.1864 0.1708 0.1708 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.96838150
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399780.48185021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34743286
PAW double counting = 61751.88245487 -60131.13656819
entropy T*S EENTRO = 0.00352424
eigenvalues EBANDS = -2432.33548337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56393042 eV
energy without entropy = -416.56745466 energy(sigma->0) = -416.56510517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.1501689E+00 (-0.5523223E-03)
number of electron 674.0000015 magnetization 0.9552001
augmentation part 200.0986835 magnetization 1.0164385
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.113530 electrons x Angstroem
Tr[quadrupol] -14403.136278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -7.814840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10450E+00 rms(broyden)= 0.10450E+00
rms(prec ) = 0.11691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
22.4334 2.7551 2.7551 2.0571 2.0571 1.4633 1.4633 1.4116 1.1455 1.1455
0.9343 0.9343 0.7060 0.7060 0.6501 0.6501 0.5520 0.5297 0.5297 0.3767
0.3767 0.3684 0.3684 0.1246 0.3377 0.3063 0.2840 0.2540 0.2540 0.2440
0.2435 0.2019 0.1919 0.1863 0.1709 0.1709 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.83696306
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399759.24148597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11075410
PAW double counting = 61758.09704133 -60137.40235949
entropy T*S EENTRO = 0.00295545
eigenvalues EBANDS = -2456.30614572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71409936 eV
energy without entropy = -416.71705481 energy(sigma->0) = -416.71508451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.1333994E+00 (-0.3081683E-03)
number of electron 674.0000015 magnetization 0.9497767
augmentation part 200.1107324 magnetization 0.9797735
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.074252 electrons x Angstroem
Tr[quadrupol] -14402.498390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -4.889622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81723E-01 rms(broyden)= 0.81722E-01
rms(prec ) = 0.90488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
22.5150 2.7844 2.7844 2.0695 2.0695 1.5367 1.5367 1.5233 1.2530 1.2530
0.8907 0.8907 0.7060 0.7060 0.6716 0.6716 0.5207 0.5207 0.5154 0.5154
0.5156 0.3767 0.3767 0.3673 0.1246 0.3179 0.3071 0.2728 0.2548 0.2516
0.2463 0.2424 0.2019 0.1919 0.1863 0.1709 0.1709 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76239675
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399741.92807619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91201082
PAW double counting = 61760.14694953 -60139.47174330
entropy T*S EENTRO = 0.00274368
eigenvalues EBANDS = -2476.45995792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84749874 eV
energy without entropy = -416.85024242 energy(sigma->0) = -416.84841330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.9084826E-01 (-0.2551755E-03)
number of electron 674.0000015 magnetization 0.9880876
augmentation part 200.1235326 magnetization 0.9909492
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.029338 electrons x Angstroem
Tr[quadrupol] -14401.903618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.844418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74870E-01 rms(broyden)= 0.74870E-01
rms(prec ) = 0.87351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
22.6002 2.8018 2.8018 2.0755 2.0755 1.8360 1.8360 1.7437 1.3037 1.3037
0.7065 0.7065 0.8130 0.8130 0.7476 0.7476 0.5876 0.5876 0.5690 0.5690
0.5594 0.3767 0.3767 0.1246 0.3587 0.3587 0.3152 0.2960 0.2709 0.2542
0.2519 0.2438 0.2405 0.2019 0.1919 0.1863 0.1709 0.1709 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80773672
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399726.03678458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76572771
PAW double counting = 61759.15700345 -60138.48661664
entropy T*S EENTRO = 0.00272820
eigenvalues EBANDS = -2495.33631975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93834699 eV
energy without entropy = -416.94107520 energy(sigma->0) = -416.93925640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.1439602E+00 (-0.9685965E-03)
number of electron 674.0000015 magnetization 1.0061402
augmentation part 200.1572705 magnetization 0.9275007
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.081570 electrons x Angstroem
Tr[quadrupol] -14400.318493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 4.641362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64527E-01 rms(broyden)= 0.64524E-01
rms(prec ) = 0.84655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
22.5197 2.9444 2.9444 2.0724 2.0724 2.0895 2.0895 1.7806 1.3060 1.3060
0.8577 0.8577 0.7065 0.7065 0.7803 0.7803 0.6392 0.6392 0.5336 0.5336
0.5562 0.4671 0.3767 0.3767 0.1246 0.3650 0.3359 0.3118 0.2899 0.2685
0.2538 0.2524 0.2438 0.2405 0.2019 0.1919 0.1863 0.1709 0.1709 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29334780
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399687.32566215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50559213
PAW double counting = 61756.40308693 -60135.75930139
entropy T*S EENTRO = 0.00237316
eigenvalues EBANDS = -2540.38992156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08230718 eV
energy without entropy = -417.08468034 energy(sigma->0) = -417.08309824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12472
total energy-change (2. order) :-0.5578512E-01 (-0.6808812E-03)
number of electron 674.0000015 magnetization 0.9920179
augmentation part 200.1723464 magnetization 0.8622991
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.155617 electrons x Angstroem
Tr[quadrupol] -14398.954343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000708 eV
added-field ion interaction 6.997483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42564E-01 rms(broyden)= 0.42562E-01
rms(prec ) = 0.54360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
22.2775 5.1067 2.5577 2.5577 2.0679 2.0679 1.9733 1.6508 1.3407 1.3407
0.9269 0.9269 0.8536 0.8536 0.7065 0.7065 0.6740 0.6740 0.5717 0.5717
0.5369 0.5369 0.3767 0.3767 0.1246 0.3672 0.3672 0.3192 0.3060 0.2830
0.2636 0.2549 0.2514 0.2437 0.2400 0.2019 0.1919 0.1863 0.1709 0.1709
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.64895435
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399658.26068269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37630219
PAW double counting = 61760.86062539 -60140.25956338
entropy T*S EENTRO = 0.00236452
eigenvalues EBANDS = -2571.69427056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13809231 eV
energy without entropy = -417.14045683 energy(sigma->0) = -417.13888048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13487
total energy-change (2. order) :-0.7222160E-01 (-0.1474077E-02)
number of electron 674.0000015 magnetization 0.8230193
augmentation part 200.1828587 magnetization 0.6350628
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.237145 electrons x Angstroem
Tr[quadrupol] -14397.554843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction 19.154072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45431E-01 rms(broyden)= 0.45427E-01
rms(prec ) = 0.49409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
22.3668 6.9606 2.6778 2.6778 2.0673 2.0673 2.0070 1.3742 1.3742 1.2389
1.2389 0.9220 0.7065 0.7065 0.8127 0.8127 0.6674 0.6674 0.6230 0.6230
0.5296 0.5296 0.3767 0.3767 0.4535 0.1246 0.3516 0.3516 0.3148 0.2969
0.2747 0.2560 0.2560 0.2498 0.2437 0.2396 0.2019 0.1919 0.1863 0.1709
0.1709 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.80460670
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399618.92237536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22888161
PAW double counting = 61770.13534645 -60149.57663776
entropy T*S EENTRO = 0.00221432
eigenvalues EBANDS = -2623.07052774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21031390 eV
energy without entropy = -417.21252822 energy(sigma->0) = -417.21105201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) :-0.5461722E-01 (-0.4424800E-03)
number of electron 674.0000015 magnetization 0.4771380
augmentation part 200.1883829 magnetization 0.3039822
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.279549 electrons x Angstroem
Tr[quadrupol] -14396.538845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002286 eV
added-field ion interaction 13.404258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35682E-01 rms(broyden)= 0.35680E-01
rms(prec ) = 0.37688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
22.6832 7.7811 2.6922 2.6922 2.0666 2.0666 2.0975 1.4149 1.4149 1.2837
1.2837 0.8495 0.8495 0.7065 0.7065 0.8665 0.7930 0.6505 0.6505 0.5275
0.5275 0.5677 0.5677 0.3767 0.3767 0.3920 0.1246 0.3615 0.3268 0.3133
0.2931 0.2694 0.2546 0.2529 0.2468 0.2437 0.2396 0.2019 0.1919 0.1863
0.1709 0.1709 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.05415173
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399605.18530873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15054854
PAW double counting = 61773.74323139 -60153.20783230
entropy T*S EENTRO = 0.00208007
eigenvalues EBANDS = -2631.00997969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26493112 eV
energy without entropy = -417.26701119 energy(sigma->0) = -417.26562447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11443
total energy-change (2. order) :-0.6345837E-01 (-0.3666838E-03)
number of electron 674.0000015 magnetization 0.2607074
augmentation part 200.1883374 magnetization 0.1676018
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.270857 electrons x Angstroem
Tr[quadrupol] -14396.230025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002146 eV
added-field ion interaction 8.138690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26713E-01 rms(broyden)= 0.26712E-01
rms(prec ) = 0.28743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
22.8488 8.7278 2.6363 2.6363 2.0657 2.0657 2.1762 1.6232 1.6232 1.3131
1.3131 0.9789 0.9789 0.8608 0.8608 0.7065 0.7065 0.6584 0.6584 0.5985
0.5819 0.5819 0.5336 0.5336 0.3767 0.3767 0.1246 0.3649 0.3649 0.3240
0.3090 0.2896 0.2681 0.2536 0.2536 0.2439 0.2439 0.2388 0.2019 0.1919
0.1863 0.1709 0.1709 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.78872416
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399603.83473191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08600305
PAW double counting = 61775.74909701 -60155.23862824
entropy T*S EENTRO = 0.00193840
eigenvalues EBANDS = -2627.06896986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32838949 eV
energy without entropy = -417.33032789 energy(sigma->0) = -417.32903562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.5974570E-01 (-0.4689588E-03)
number of electron 674.0000015 magnetization 0.0232492
augmentation part 200.1819975 magnetization -0.0183070
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.249523 electrons x Angstroem
Tr[quadrupol] -14396.569590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001821 eV
added-field ion interaction 17.175947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29582E-01 rms(broyden)= 0.29581E-01
rms(prec ) = 0.35337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
23.4353 7.5825 2.7956 2.0177 2.0177 2.0354 2.0354 1.5645 1.2659 1.2659
0.9678 0.9678 0.7932 0.7932 0.6076 0.6076 0.6135 0.5372 0.5372 0.4808
0.4808 0.4528 0.1298 0.3715 0.3715 0.3261 0.1655 0.1681 0.1710 0.1864
0.1956 0.2035 0.3048 0.2915 0.2701 0.2701 0.2509 0.2388 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.82630560
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399602.91572818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03997028
PAW double counting = 61778.29478387 -60157.78731466
entropy T*S EENTRO = 0.00172790
eigenvalues EBANDS = -2637.03605788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38813519 eV
energy without entropy = -417.38986309 energy(sigma->0) = -417.38871115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11864
total energy-change (2. order) :-0.1695595E-01 (-0.2845292E-03)
number of electron 674.0000015 magnetization 0.1012401
augmentation part 200.1669619 magnetization 0.1126967
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.221618 electrons x Angstroem
Tr[quadrupol] -14396.565955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction 10.626485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13202E-01 rms(broyden)= 0.13199E-01
rms(prec ) = 0.14769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
23.2147 8.8959 2.8546 2.0403 2.0403 2.2072 2.2072 1.6526 1.2901 1.2901
0.9628 0.9628 0.7797 0.7797 0.6255 0.6255 0.6469 0.6469 0.5437 0.5437
0.4793 0.4793 0.1352 0.3690 0.3690 0.3415 0.1655 0.1680 0.1709 0.1864
0.1958 0.2036 0.3070 0.2989 0.2818 0.2818 0.2667 0.2386 0.2509 0.2447
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.27722815
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399611.77661952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07239018
PAW double counting = 61773.15252225 -60152.57766355
entropy T*S EENTRO = 0.00203263
eigenvalues EBANDS = -2621.74315916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40509114 eV
energy without entropy = -417.40712377 energy(sigma->0) = -417.40576868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.3989595E-01 (-0.9212741E-04)
number of electron 674.0000015 magnetization 0.1214576
augmentation part 200.1614516 magnetization 0.1140100
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.215777 electrons x Angstroem
Tr[quadrupol] -14396.765173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction 16.140585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12003E-01 rms(broyden)= 0.12003E-01
rms(prec ) = 0.14486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
23.1294 9.6085 2.8537 2.0426 2.0426 2.2577 2.2577 1.7456 1.3468 1.3468
0.9480 0.9480 0.7919 0.7919 0.6521 0.6521 0.7033 0.7033 0.5442 0.5442
0.4879 0.4879 0.3843 0.3724 0.3724 0.1387 0.3178 0.3178 0.1655 0.1676
0.1709 0.1864 0.1961 0.2040 0.2947 0.2877 0.2653 0.2653 0.2518 0.2385
0.2455 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.79140307
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399611.51512889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04019785
PAW double counting = 61773.54566791 -60152.95425334
entropy T*S EENTRO = 0.00193513
eigenvalues EBANDS = -2627.54298670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44498709 eV
energy without entropy = -417.44692222 energy(sigma->0) = -417.44563213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.3457195E-01 (-0.4719312E-04)
number of electron 674.0000015 magnetization 0.0558040
augmentation part 200.1591798 magnetization 0.0408436
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.204858 electrons x Angstroem
Tr[quadrupol] -14396.882981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001228 eV
added-field ion interaction 17.768688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12093E-01 rms(broyden)= 0.12093E-01
rms(prec ) = 0.16039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
23.2656 10.2257 2.8403 2.0683 2.0683 2.3244 2.3244 1.7860 1.4556 1.4556
0.9497 0.9497 0.8594 0.8594 0.6302 0.6302 0.7238 0.7238 0.5469 0.5469
0.5177 0.4889 0.4889 0.1368 0.3749 0.3749 0.3514 0.3289 0.1655 0.1677
0.1709 0.1864 0.1963 0.2038 0.3054 0.2930 0.2758 0.2713 0.2614 0.2515
0.2385 0.2440 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.41964051
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399612.41013671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00874164
PAW double counting = 61772.11995351 -60151.51562867
entropy T*S EENTRO = 0.00193382
eigenvalues EBANDS = -2628.29224102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47955904 eV
energy without entropy = -417.48149285 energy(sigma->0) = -417.48020364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.3079422E-01 (-0.2238388E-04)
number of electron 674.0000015 magnetization 0.0012490
augmentation part 200.1612152 magnetization -0.0036680
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.195590 electrons x Angstroem
Tr[quadrupol] -14396.951996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001119 eV
added-field ion interaction 18.131998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11246E-01 rms(broyden)= 0.11245E-01
rms(prec ) = 0.16033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
23.3274 10.9926 2.7931 2.4975 2.4975 2.0655 2.0655 1.7955 1.5183 1.5183
0.9510 0.9510 0.9221 0.9221 0.8266 0.6195 0.6195 0.6556 0.6556 0.5532
0.5532 0.4802 0.4802 0.4317 0.1376 0.3711 0.3711 0.3450 0.3182 0.1655
0.1679 0.1709 0.1864 0.1966 0.2041 0.3037 0.2893 0.2780 0.2692 0.2534
0.2525 0.2387 0.2449 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.78305929
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399612.83378753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97493874
PAW double counting = 61769.59891849 -60148.99010100
entropy T*S EENTRO = 0.00195716
eigenvalues EBANDS = -2628.23351630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51035326 eV
energy without entropy = -417.51231042 energy(sigma->0) = -417.51100564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.2737230E-01 (-0.2245144E-04)
number of electron 674.0000015 magnetization 0.0932293
augmentation part 200.1629004 magnetization 0.0969513
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.186820 electrons x Angstroem
Tr[quadrupol] -14396.988927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001021 eV
added-field ion interaction 17.876382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99234E-02 rms(broyden)= 0.99233E-02
rms(prec ) = 0.14308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
18.5818 9.4240 2.1236 2.1236 2.4914 2.2572 2.2572 2.1326 1.3442 1.3442
0.8924 0.7285 0.7285 0.7138 0.5974 0.5974 0.6045 0.6045 0.5168 0.5168
0.5156 0.1157 0.3972 0.3800 0.3598 0.1655 0.1702 0.1702 0.1863 0.2068
0.2019 0.3182 0.3077 0.2923 0.2830 0.2661 0.2408 0.2450 0.2497 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.52754112
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399613.35274337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94509516
PAW double counting = 61767.57721060 -60146.96526567
entropy T*S EENTRO = 0.00205069
eigenvalues EBANDS = -2627.45979196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53772556 eV
energy without entropy = -417.53977625 energy(sigma->0) = -417.53840912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.4105249E-02 (-0.1111979E-04)
number of electron 674.0000015 magnetization 0.0743483
augmentation part 200.1624799 magnetization 0.0580871
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.184599 electrons x Angstroem
Tr[quadrupol] -14397.014767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000997 eV
added-field ion interaction 17.663843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68790E-02 rms(broyden)= 0.68788E-02
rms(prec ) = 0.85817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
18.5464 10.0360 2.0877 2.0877 2.4784 2.3698 2.3698 2.2795 1.4494 1.4494
0.7347 0.7347 0.8911 0.8369 0.6075 0.6075 0.6470 0.5301 0.5301 0.5489
0.4767 0.4767 0.1128 0.3764 0.3764 0.3486 0.1655 0.1866 0.1697 0.1704
0.2016 0.2040 0.3206 0.3058 0.2929 0.2786 0.2661 0.2404 0.2494 0.2447
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.31502598
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399614.31503590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94551223
PAW double counting = 61767.81131813 -60147.19865780
entropy T*S EENTRO = 0.00211149
eigenvalues EBANDS = -2626.29028282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54183081 eV
energy without entropy = -417.54394229 energy(sigma->0) = -417.54253464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8907
total energy-change (2. order) :-0.5535126E-02 (-0.7836286E-05)
number of electron 674.0000015 magnetization 0.0214028
augmentation part 200.1622715 magnetization 0.0066965
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.176521 electrons x Angstroem
Tr[quadrupol] -14397.057395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000912 eV
added-field ion interaction 16.890885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63288E-02 rms(broyden)= 0.63287E-02
rms(prec ) = 0.85386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
18.7892 10.0579 2.0958 2.0958 2.6879 2.6879 2.3084 2.3084 1.3138 1.3138
1.3299 0.9054 0.7180 0.7180 0.6721 0.5779 0.5779 0.6134 0.6134 0.5468
0.5468 0.5202 0.1126 0.3869 0.3869 0.3602 0.1655 0.1703 0.1698 0.1864
0.2024 0.2024 0.3208 0.3208 0.2999 0.2932 0.2703 0.2657 0.2405 0.2494
0.2468 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.54215408
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399615.76199738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94171262
PAW double counting = 61767.20906943 -60146.59698668
entropy T*S EENTRO = 0.00204403
eigenvalues EBANDS = -2624.07153992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54736593 eV
energy without entropy = -417.54940996 energy(sigma->0) = -417.54804727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8646
total energy-change (2. order) :-0.1686957E-02 (-0.5863837E-05)
number of electron 674.0000015 magnetization 0.0077420
augmentation part 200.1622625 magnetization 0.0037715
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.167127 electrons x Angstroem
Tr[quadrupol] -14397.158701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000817 eV
added-field ion interaction 15.991959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20803E-02 rms(broyden)= 0.20797E-02
rms(prec ) = 0.27895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
18.7916 10.4383 3.2492 2.0958 2.0958 2.5448 2.2972 2.2972 1.6515 1.2854
1.2854 0.9061 0.7118 0.7118 0.7188 0.7188 0.5872 0.5872 0.6168 0.6168
0.5454 0.4895 0.4895 0.0982 0.3823 0.3823 0.3591 0.1655 0.1706 0.1706
0.1865 0.2031 0.2022 0.3194 0.3115 0.2904 0.2930 0.2672 0.2624 0.2406
0.2450 0.2466 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.64332188
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399618.24653127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94324778
PAW double counting = 61766.89488979 -60146.28745089
entropy T*S EENTRO = 0.00208455
eigenvalues EBANDS = -2620.68679261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54905289 eV
energy without entropy = -417.55113744 energy(sigma->0) = -417.54974774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7824
total energy-change (2. order) :-0.1284815E-02 (-0.3275489E-05)
number of electron 674.0000015 magnetization 0.0016595
augmentation part 200.1623930 magnetization 0.0009267
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.163140 electrons x Angstroem
Tr[quadrupol] -14397.195201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction 15.610488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14278E-02 rms(broyden)= 0.14274E-02
rms(prec ) = 0.15566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
18.8401 10.7582 3.5014 2.0855 2.0855 2.4592 2.3114 2.3114 1.7998 1.2567
1.2567 0.9900 0.8874 0.7298 0.7298 0.7014 0.6027 0.6027 0.5983 0.5983
0.5341 0.5341 0.5415 0.0952 0.3894 0.3894 0.3639 0.3539 0.1655 0.1706
0.1706 0.1865 0.2027 0.2027 0.3193 0.3122 0.2908 0.2931 0.2669 0.2626
0.2405 0.2491 0.2466 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.26188988
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399619.19140255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94349954
PAW double counting = 61766.97867774 -60146.37379230
entropy T*S EENTRO = 0.00209749
eigenvalues EBANDS = -2619.35948539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55033770 eV
energy without entropy = -417.55243519 energy(sigma->0) = -417.55103687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7175
total energy-change (2. order) :-0.7865876E-03 (-0.1882645E-05)
number of electron 674.0000015 magnetization 0.0076664
augmentation part 200.1625567 magnetization 0.0083304
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.161080 electrons x Angstroem
Tr[quadrupol] -14397.207847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000759 eV
added-field ion interaction 15.413328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12704E-02 rms(broyden)= 0.12701E-02
rms(prec ) = 0.14004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
12.1508 8.7682 3.1083 2.4932 1.9142 1.9142 1.9093 1.9093 1.7824 1.1596
1.1596 0.6881 0.6881 0.7042 0.7042 0.6494 0.6494 0.5667 0.5667 0.5836
0.0592 0.4409 0.3697 0.3697 0.3564 0.1859 0.1655 0.1707 0.1707 0.3180
0.2237 0.2939 0.2939 0.2366 0.2445 0.2467 0.2506 0.2746 0.2653 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.06474933
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399619.56686107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94339651
PAW double counting = 61767.07007823 -60146.46629805
entropy T*S EENTRO = 0.00208534
eigenvalues EBANDS = -2618.78645247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55112429 eV
energy without entropy = -417.55320963 energy(sigma->0) = -417.55181940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6859
total energy-change (2. order) :-0.6271799E-03 (-0.1322898E-05)
number of electron 674.0000015 magnetization -0.0002268
augmentation part 200.1623703 magnetization -0.0009511
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.159403 electrons x Angstroem
Tr[quadrupol] -14397.193499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction 14.777340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94174E-03 rms(broyden)= 0.94141E-03
rms(prec ) = 0.10454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
12.5759 8.7443 3.3804 1.9232 1.9232 2.4673 1.9952 1.9952 1.5512 1.5512
1.1483 0.6967 0.6967 0.7197 0.7197 0.6642 0.6642 0.6105 0.5606 0.5606
0.0645 0.4658 0.4065 0.3683 0.3683 0.3570 0.1859 0.1655 0.1706 0.1706
0.3179 0.2928 0.2928 0.2232 0.2691 0.2682 0.2366 0.2546 0.2444 0.2458
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.42877736
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399619.91861715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94407660
PAW double counting = 61767.20839284 -60146.60420464
entropy T*S EENTRO = 0.00209937
eigenvalues EBANDS = -2617.80045375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55175147 eV
energy without entropy = -417.55385085 energy(sigma->0) = -417.55245126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6041
total energy-change (2. order) :-0.2151969E-03 (-0.5032250E-06)
number of electron 674.0000015 magnetization -0.0013045
augmentation part 200.1624812 magnetization -0.0005000
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.157672 electrons x Angstroem
Tr[quadrupol] -14397.186298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000727 eV
added-field ion interaction 14.146383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63960E-03 rms(broyden)= 0.63915E-03
rms(prec ) = 0.79933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
12.9084 8.7546 3.5356 1.9283 1.9283 2.4752 2.0498 2.0498 1.7785 1.3663
1.2909 0.7208 0.7208 0.7841 0.7513 0.7513 0.6547 0.6547 0.5540 0.5540
0.5691 0.0697 0.4645 0.3699 0.3699 0.3568 0.1655 0.1705 0.1705 0.1859
0.3181 0.2927 0.2927 0.2868 0.2281 0.2281 0.2687 0.2685 0.2502 0.2451
0.2451 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.79783629
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399620.33402141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94445535
PAW double counting = 61767.17962075 -60146.57586186
entropy T*S EENTRO = 0.00208941
eigenvalues EBANDS = -2616.75426308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55196667 eV
energy without entropy = -417.55405608 energy(sigma->0) = -417.55266314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4929
total energy-change (2. order) :-0.1993859E-03 (-0.3781526E-06)
number of electron 674.0000015 magnetization -0.0000653
augmentation part 200.1624005 magnetization 0.0003453
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.156433 electrons x Angstroem
Tr[quadrupol] -14397.149419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction 13.101730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90474E-03 rms(broyden)= 0.90443E-03
rms(prec ) = 0.12639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
13.2148 8.7981 3.5723 2.4778 1.9303 1.9303 2.1027 2.1027 1.7522 1.4702
1.2063 1.0573 0.7228 0.7228 0.7330 0.7330 0.6615 0.6615 0.6202 0.5587
0.5587 0.0660 0.4917 0.4571 0.3691 0.3691 0.3569 0.1655 0.1705 0.1705
0.1859 0.3182 0.2931 0.2931 0.2833 0.2288 0.2288 0.2687 0.2687 0.2500
0.2448 0.2448 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.75319449
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399620.62845731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94502121
PAW double counting = 61767.18331166 -60146.57925539
entropy T*S EENTRO = 0.00208695
eigenvalues EBANDS = -2615.41624554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55216605 eV
energy without entropy = -417.55425301 energy(sigma->0) = -417.55286170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3983
total energy-change (2. order) :-0.1081071E-03 (-0.1638593E-06)
number of electron 674.0000015 magnetization -0.0017456
augmentation part 200.1623480 magnetization -0.0017632
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.155849 electrons x Angstroem
Tr[quadrupol] -14397.108768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000711 eV
added-field ion interaction 12.122883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67807E-03 rms(broyden)= 0.67769E-03
rms(prec ) = 0.95559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
13.3469 8.8396 3.8952 1.9100 1.9100 2.4180 2.2550 2.2550 1.7684 1.7684
1.1300 1.1300 0.7227 0.7227 0.7979 0.7206 0.7206 0.6489 0.6489 0.5591
0.5591 0.5726 0.0666 0.4627 0.3745 0.3639 0.3588 0.3588 0.1858 0.1655
0.1705 0.1705 0.3181 0.2295 0.2295 0.2930 0.2930 0.2831 0.2701 0.2680
0.2500 0.2446 0.2446 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.77435274
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399620.79616081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94531484
PAW double counting = 61767.19399162 -60146.58979893
entropy T*S EENTRO = 0.00208970
eigenvalues EBANDS = -2614.27024120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55227416 eV
energy without entropy = -417.55436386 energy(sigma->0) = -417.55297073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.7459219E-04 (-0.1327939E-06)
number of electron 674.0000015 magnetization -0.0004791
augmentation part 200.1623559 magnetization -0.0000215
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.154949 electrons x Angstroem
Tr[quadrupol] -14397.073715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 11.128205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31946E-03 rms(broyden)= 0.31863E-03
rms(prec ) = 0.44416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
11.4961 6.3398 4.0069 2.1212 2.1212 1.8895 1.8895 1.1855 1.1855 1.3646
1.2625 0.7126 0.7126 0.8492 0.7709 0.7138 0.7138 0.6354 0.0530 0.5348
0.4823 0.4823 0.4224 0.3834 0.3623 0.1654 0.1710 0.1847 0.3210 0.3074
0.2954 0.2871 0.2871 0.2293 0.2351 0.2675 0.2665 0.2410 0.2511 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.77968324
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399621.06686672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94566898
PAW double counting = 61767.17283733 -60146.56887478
entropy T*S EENTRO = 0.00208925
eigenvalues EBANDS = -2613.00506393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55234875 eV
energy without entropy = -417.55443800 energy(sigma->0) = -417.55304517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) :-0.3653853E-04 (-0.1055510E-06)
number of electron 674.0000015 magnetization -0.0031546
augmentation part 200.1623681 magnetization -0.0029031
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.154465 electrons x Angstroem
Tr[quadrupol] -14397.057052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction 10.632622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18686E-03 rms(broyden)= 0.18546E-03
rms(prec ) = 0.23358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
11.5521 6.2387 4.2370 2.4691 2.0315 2.0315 1.8235 1.2069 1.2069 1.4124
1.2371 0.7107 0.7107 0.8595 0.7818 0.7106 0.7106 0.6432 0.0526 0.5744
0.5152 0.5152 0.4338 0.3965 0.3889 0.1654 0.1710 0.1847 0.3622 0.3204
0.2296 0.2314 0.2425 0.2508 0.2466 0.2598 0.2693 0.2693 0.2954 0.2884
0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.28410445
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399621.22803900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94599249
PAW double counting = 61767.14655486 -60146.54255486
entropy T*S EENTRO = 0.00209368
eigenvalues EBANDS = -2612.34871480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55238529 eV
energy without entropy = -417.55447897 energy(sigma->0) = -417.55308318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3514
total energy-change (2. order) :-0.2386439E-04 (-0.6713175E-07)
number of electron 674.0000015 magnetization 0.0007401
augmentation part 200.1624007 magnetization 0.0014824
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.154165 electrons x Angstroem
Tr[quadrupol] -14397.060734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000695 eV
added-field ion interaction 10.611982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21995E-03 rms(broyden)= 0.21878E-03
rms(prec ) = 0.25226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
11.5358 6.8304 4.1184 2.8627 1.9617 1.9617 1.8142 1.7228 1.1687 1.1687
1.1528 1.1528 0.7095 0.7095 0.8516 0.7123 0.7123 0.7000 0.6546 0.0543
0.5151 0.4956 0.4956 0.4189 0.3776 0.3631 0.1653 0.1709 0.1848 0.3310
0.2095 0.3196 0.3076 0.2949 0.2865 0.2292 0.2697 0.2687 0.2396 0.2510
0.2464 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.26346651
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399621.30318028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94603085
PAW double counting = 61767.09868607 -60146.49463514
entropy T*S EENTRO = 0.00209138
eigenvalues EBANDS = -2612.25304644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55240916 eV
energy without entropy = -417.55450054 energy(sigma->0) = -417.55310628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1264291E-04 (-0.4808545E-07)
number of electron 674.0000015 magnetization -0.0000066
augmentation part 200.1623888 magnetization -0.0001198
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.153997 electrons x Angstroem
Tr[quadrupol] -14397.063057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000694 eV
added-field ion interaction 10.600373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13290E-03 rms(broyden)= 0.13095E-03
rms(prec ) = 0.15723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
11.5683 6.9983 4.1415 3.2521 2.0221 2.0221 1.8631 1.8631 1.1648 1.1648
1.2278 1.2278 0.7178 0.7178 0.8221 0.8221 0.7202 0.7202 0.6439 0.0578
0.5340 0.4982 0.4982 0.4671 0.4171 0.3888 0.3643 0.1653 0.1710 0.1847
0.1967 0.3219 0.2292 0.3047 0.3047 0.2938 0.2887 0.2697 0.2687 0.2388
0.2508 0.2461 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.25185967
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399621.36988517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94620662
PAW double counting = 61767.09498135 -60146.49078082
entropy T*S EENTRO = 0.00209429
eigenvalues EBANDS = -2612.17507563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55242180 eV
energy without entropy = -417.55451609 energy(sigma->0) = -417.55311990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2761
total energy-change (2. order) :-0.8393661E-05 (-0.2671116E-07)
number of electron 674.0000015 magnetization -0.0000066
augmentation part 200.1623888 magnetization -0.0001198
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.153762 electrons x Angstroem
Tr[quadrupol] -14397.066105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000692 eV
added-field ion interaction 10.584202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.23569051
Ewald energy TEWEN = 349774.23754457
-Hartree energ DENC = -399621.43533603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94623206
PAW double counting = 61767.06006130 -60146.45583515
entropy T*S EENTRO = 0.00209192
eigenvalues EBANDS = -2612.09351268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55243019 eV
energy without entropy = -417.55452211 energy(sigma->0) = -417.55312750
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9800 2 -73.9789 3 -73.9813 4 -73.9757 5 -73.9741
6 -73.9584 7 -73.9761 8 -73.9739 9 -73.9598 10 -73.9743
11 -73.9762 12 -73.9757 13 -73.9591 14 -73.9736 15 -73.9738
16 -73.9568 17 -74.4906 18 -74.4834 19 -74.4928 20 -74.4780
21 -74.4889 22 -74.4788 23 -74.4848 24 -74.4560 25 -74.4893
26 -74.4925 27 -74.4788 28 -74.4619 29 -74.5037 30 -74.4980
31 -74.4576 32 -74.4990 33 -74.4670 34 -74.4589 35 -74.4801
36 -74.4688 37 -74.4654 38 -74.4715 39 -74.4719 40 -74.4653
41 -74.4661 42 -74.4753 43 -74.4723 44 -74.4711 45 -74.4691
46 -74.4750 47 -74.4709 48 -74.4629 49 -74.0091 50 -73.9397
51 -74.2774 52 -73.9476 53 -73.9418 54 -73.9629 55 -73.9371
56 -73.9781 57 -73.9415 58 -73.9427 59 -73.9586 60 -73.9722
61 -73.9722 62 -73.9555 63 -73.9794 64 -73.9715 65 -41.3627
66 -41.1806 67 -40.0530 68 -40.7664 69 -77.9992 70 -77.2854
71 -75.7442 72 -76.1221 73 -94.3458
E-fermi : -0.3003 XC(G=0): -5.1711 alpha+bet : -5.3681
Fermi energy: -0.3003108139
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8826 1.00000
2 -22.3728 1.00000
3 -21.6392 1.00000
4 -20.1632 1.00000
5 -10.4337 1.00000
6 -10.0930 1.00000
7 -9.9227 1.00000
8 -9.6843 1.00000
9 -8.5640 1.00000
10 -8.0922 1.00000
11 -8.0869 1.00000
12 -8.0864 1.00000
13 -8.0838 1.00000
14 -8.0768 1.00000
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20 -7.1526 1.00000
21 -7.1484 1.00000
22 -7.0735 1.00000
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24 -7.0064 1.00000
25 -7.0054 1.00000
26 -6.9937 1.00000
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31 -6.7924 1.00000
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35 -6.2518 1.00000
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208 -3.0221 1.00000
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230 -2.4983 1.00000
231 -2.4945 1.00000
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233 -2.4296 1.00000
234 -2.4200 1.00000
235 -2.3956 1.00000
236 -2.3483 1.00000
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238 -2.3369 1.00000
239 -2.3357 1.00000
240 -2.3335 1.00000
241 -2.3220 1.00000
242 -2.2597 1.00000
243 -2.2437 1.00000
244 -2.2393 1.00000
245 -2.2357 1.00000
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247 -2.1414 1.00000
248 -1.9710 1.00000
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250 -1.9608 1.00000
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253 -1.9387 1.00000
254 -1.9096 1.00000
255 -1.8994 1.00000
256 -1.8846 1.00000
257 -1.8794 1.00000
258 -1.8653 1.00000
259 -1.8555 1.00000
260 -1.8519 1.00000
261 -1.8501 1.00000
262 -1.8476 1.00000
263 -1.8236 1.00000
264 -1.8202 1.00000
265 -1.8193 1.00000
266 -1.8171 1.00000
267 -1.8148 1.00000
268 -1.8101 1.00000
269 -1.6681 1.00000
270 -1.6611 1.00000
271 -1.6597 1.00000
272 -1.6455 1.00000
273 -1.6302 1.00000
274 -1.6282 1.00000
275 -1.5914 1.00000
276 -1.5833 1.00000
277 -1.5761 1.00000
278 -1.5726 1.00000
279 -1.5635 1.00000
280 -1.5447 1.00000
281 -1.5274 1.00000
282 -1.5239 1.00000
283 -1.5182 1.00000
284 -1.5146 1.00000
285 -1.5113 1.00000
286 -1.5068 1.00000
287 -1.5000 1.00000
288 -1.3790 1.00000
289 -1.3784 1.00000
290 -1.3649 1.00000
291 -1.3624 1.00000
292 -1.3583 1.00000
293 -1.3570 1.00000
294 -1.3381 1.00000
295 -1.2651 1.00000
296 -1.2611 1.00000
297 -1.2491 1.00000
298 -1.0712 1.00000
299 -1.0657 1.00000
300 -1.0418 1.00000
301 -0.8719 1.00000
302 -0.8634 1.00000
303 -0.8422 1.00000
304 -0.8370 1.00000
305 -0.8345 1.00000
306 -0.8312 1.00000
307 -0.7857 1.00000
308 -0.7830 1.00000
309 -0.7559 1.00000
310 -0.6467 1.00000
311 -0.6408 1.00000
312 -0.6368 1.00000
313 -0.6311 1.00000
314 -0.6285 1.00000
315 -0.5630 1.00000
316 -0.5327 1.00000
317 -0.5230 1.00000
318 -0.4627 1.00002
319 -0.4392 1.00031
320 -0.4371 1.00038
321 -0.4297 1.00078
322 -0.3324 0.93774
323 -0.3222 0.83438
324 -0.2785 0.16717
325 -0.2754 0.13082
326 -0.2613 0.01533
327 -0.2598 0.00717
328 -0.2585 0.00108
329 -0.2564 -0.00743
330 -0.2559 -0.00927
331 -0.2527 -0.01946
332 -0.2498 -0.02607
333 -0.2495 -0.02678
334 -0.2476 -0.02985
335 -0.2286 -0.03043
336 -0.2114 -0.01530
337 -0.2087 -0.01319
338 -0.2060 -0.01136
339 -0.0580 -0.00000
340 -0.0535 -0.00000
341 -0.0413 -0.00000
342 -0.0343 -0.00000
343 -0.0315 -0.00000
344 -0.0277 -0.00000
345 -0.0245 -0.00000
346 -0.0240 -0.00000
347 -0.0076 -0.00000
348 -0.0061 -0.00000
349 -0.0018 -0.00000
350 0.0017 -0.00000
351 0.0040 -0.00000
352 0.0069 -0.00000
353 0.1396 -0.00000
354 0.2656 -0.00000
355 0.2689 -0.00000
356 0.2762 -0.00000
357 0.2951 -0.00000
358 0.2961 -0.00000
359 0.3033 -0.00000
360 0.4010 -0.00000
361 0.6379 -0.00000
362 0.6422 -0.00000
363 0.6938 -0.00000
364 1.7530 0.00000
365 1.7549 0.00000
366 1.7567 0.00000
367 1.7585 0.00000
368 1.7601 0.00000
369 1.7606 0.00000
370 1.7987 0.00000
371 2.0368 0.00000
372 2.0527 0.00000
373 2.0733 0.00000
374 2.0843 0.00000
375 2.0887 0.00000
376 2.0936 0.00000
377 2.1027 0.00000
378 2.1140 0.00000
379 2.2492 0.00000
380 2.2764 0.00000
381 2.2811 0.00000
382 2.2914 0.00000
383 2.2976 0.00000
384 2.3047 0.00000
385 2.3404 0.00000
386 2.4270 0.00000
387 2.4344 0.00000
388 2.4679 0.00000
389 2.7689 0.00000
390 2.7752 0.00000
391 2.7816 0.00000
392 3.3777 0.00000
393 3.4011 0.00000
394 3.4053 0.00000
395 3.4129 0.00000
396 3.4282 0.00000
397 3.5124 0.00000
398 4.1037 0.00000
399 4.2016 0.00000
400 4.2835 0.00000
401 4.3818 0.00000
402 4.4057 0.00000
403 4.4729 0.00000
404 4.6838 0.00000
405 5.0764 0.00000
406 5.1896 0.00000
407 5.2257 0.00000
408 5.2407 0.00000
409 5.2567 0.00000
410 5.2823 0.00000
411 5.2916 0.00000
412 5.3503 0.00000
413 5.4538 0.00000
414 5.5755 0.00000
415 5.6406 0.00000
416 5.7035 0.00000
417 5.7644 0.00000
418 5.7920 0.00000
419 5.8167 0.00000
420 5.8944 0.00000
421 5.9444 0.00000
422 6.0081 0.00000
423 6.1002 0.00000
424 6.2167 0.00000
425 6.2728 0.00000
426 6.3089 0.00000
427 6.3340 0.00000
428 6.3737 0.00000
429 6.3931 0.00000
430 6.5089 0.00000
431 6.6978 0.00000
432 6.7960 0.00000
433 6.8032 0.00000
434 6.8498 0.00000
435 6.8799 0.00000
436 6.9577 0.00000
437 7.0098 0.00000
438 7.0701 0.00000
439 7.0800 0.00000
440 7.0867 0.00000
441 7.1282 0.00000
442 7.1826 0.00000
443 7.2285 0.00000
444 7.3028 0.00000
445 7.3571 0.00000
446 7.3924 0.00000
447 7.4111 0.00000
448 7.4731 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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2 -22.3727 1.00000
3 -21.6390 1.00000
4 -20.1631 1.00000
5 -10.4335 1.00000
6 -10.0928 1.00000
7 -9.6897 1.00000
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11 -8.3883 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65995
E6 (eV) : -19.8978
E8 (eV) : -17.7621
% 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 385379.41508384633.33968************ -193.21317 323.61758 153.69810
Hartree395541.00399394949.05575************ -74.17726 218.69217 183.52330
E(xc) -2991.02510 -2991.74966 -3010.53626 -0.48998 0.39124 -0.20150
Local ************************798929.61069 240.74704 -535.21165 -346.89429
n-local 310.18470 310.18299 247.97561 -0.47618 0.65306 -0.76787
augment 3336.00419 3337.33208 3449.38461 1.34037 -0.87512 0.61407
Kinetic 9854.84473 9860.90295 10169.30102 26.51765 -7.39640 11.35632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63071 -39.56682 -26.56796 -0.00020 -0.01917 -0.03418
-------------------------------------------------------------------------------------
Total -66.40164 -64.67869 5.51764 0.24826 -0.14828 1.29395
in kB -34.39983 -33.50725 2.85845 0.12861 -0.07682 0.67034
external pressure = -21.68 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
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.229E+01 0.138E+02 -.775E+03 0.233E+01 -.138E+02 0.774E+03 -.483E-01 -.299E-01 0.532E+00 0.250E-03 0.844E-03 -.489E-02
-.653E+00 -.830E-01 -.788E+03 0.670E+00 0.842E-01 0.787E+03 -.125E-01 0.464E-02 0.468E+00 0.422E-03 0.365E-04 -.458E-02
0.404E+01 0.114E+02 -.777E+03 -.404E+01 -.114E+02 0.777E+03 -.376E-02 -.374E-02 0.441E+00 -.342E-03 0.108E-02 -.497E-02
0.477E+01 -.492E+01 -.781E+03 -.472E+01 0.492E+01 0.780E+03 -.456E-01 0.798E-02 0.529E+00 0.710E-03 -.389E-03 -.488E-02
-.105E+02 -.698E+01 -.778E+03 0.105E+02 0.697E+01 0.778E+03 0.908E-02 -.852E-03 0.457E+00 -.174E-03 -.890E-03 -.472E-02
-.129E+02 0.836E+01 -.756E+03 0.129E+02 -.842E+01 0.755E+03 0.438E-03 0.676E-01 0.542E+00 -.327E-03 -.857E-04 -.507E-02
-.665E+01 -.122E+02 -.750E+03 0.663E+01 0.122E+02 0.750E+03 0.192E-01 -.118E-01 0.418E+00 -.860E-03 -.482E-03 -.511E-02
-.307E+01 0.368E+01 -.777E+03 0.310E+01 -.371E+01 0.777E+03 -.320E-01 0.323E-01 0.533E+00 0.349E-03 -.277E-03 -.510E-02
-.511E+01 -.799E+01 -.783E+03 0.511E+01 0.797E+01 0.783E+03 -.524E-02 0.208E-01 0.458E+00 -.894E-03 0.200E-03 -.484E-02
0.207E+01 0.169E+01 -.782E+03 -.211E+01 -.165E+01 0.782E+03 0.377E-01 -.353E-01 0.524E+00 -.942E-04 0.498E-03 -.520E-02
0.947E+00 -.131E+02 -.773E+03 -.101E+01 0.131E+02 0.773E+03 0.632E-01 -.151E-01 0.547E+00 -.235E-03 -.356E-03 -.503E-02
-.390E+01 0.409E+01 -.791E+03 0.389E+01 -.410E+01 0.790E+03 0.132E-01 0.780E-02 0.382E+00 0.185E-03 0.206E-03 -.497E-02
-.389E+02 0.207E+02 -.243E+04 0.394E+02 -.207E+02 0.243E+04 -.516E+00 0.555E-01 0.868E+00 -.144E-03 -.530E-04 -.253E-02
0.428E+01 0.782E+02 -.256E+04 -.409E+01 -.786E+02 0.256E+04 -.203E+00 0.352E+00 0.975E+00 -.918E-04 0.231E-03 -.201E-02
0.585E+02 0.190E+02 -.244E+04 -.587E+02 -.191E+02 0.244E+04 0.103E+00 0.109E+00 0.202E+01 -.227E-03 0.862E-04 -.234E-02
-.315E+02 0.523E+02 -.260E+04 0.315E+02 -.523E+02 0.260E+04 -.163E-02 0.176E-01 0.692E+00 0.182E-03 0.232E-04 -.194E-02
0.104E+02 -.821E+02 -.253E+04 -.102E+02 0.825E+02 0.253E+04 -.191E+00 -.397E+00 0.813E+00 -.274E-03 0.193E-04 -.233E-02
0.488E+01 -.212E+02 -.263E+04 -.489E+01 0.212E+02 0.263E+04 0.144E-01 0.952E-02 0.928E+00 0.415E-04 -.102E-03 -.184E-02
0.424E+02 -.476E+02 -.259E+04 -.425E+02 0.478E+02 0.259E+04 0.141E+00 -.246E+00 0.735E+00 0.382E-04 -.140E-03 -.196E-02
0.145E+01 0.117E+02 -.263E+04 -.144E+01 -.117E+02 0.263E+04 -.517E-02 0.237E-01 0.944E+00 0.331E-03 -.145E-03 -.137E-02
0.323E+02 0.409E+02 -.260E+04 -.325E+02 -.413E+02 0.260E+04 0.200E+00 0.372E+00 0.120E+01 -.183E-03 0.276E-03 -.196E-02
0.360E+02 0.668E+01 -.260E+04 -.364E+02 -.666E+01 0.260E+04 0.386E+00 -.179E-01 0.106E+01 0.924E-04 -.305E-04 -.203E-02
-.607E+01 0.164E+02 -.263E+04 0.606E+01 -.164E+02 0.263E+04 0.718E-02 -.299E-02 0.975E+00 0.943E-04 0.122E-03 -.191E-02
-.522E+02 0.989E+01 -.258E+04 0.522E+02 -.988E+01 0.258E+04 -.532E-01 -.965E-02 0.829E+00 0.274E-03 -.283E-03 -.190E-02
-.549E+01 0.284E+01 -.263E+04 0.548E+01 -.291E+01 0.263E+04 -.564E-03 0.679E-01 0.986E+00 -.103E-03 0.226E-03 -.133E-02
-.437E+02 -.555E+02 -.257E+04 0.437E+02 0.555E+02 0.257E+04 0.309E-02 0.352E-01 0.562E+00 -.225E-03 -.775E-04 -.173E-02
-.767E+00 -.311E+02 -.262E+04 0.797E+00 0.310E+02 0.262E+04 -.279E-01 0.295E-01 0.957E+00 -.268E-03 0.163E-03 -.179E-02
-.104E+02 -.205E+02 -.262E+04 0.103E+02 0.205E+02 0.262E+04 0.372E-01 -.215E-03 0.981E+00 0.472E-03 -.323E-03 -.131E-02
-.459E+02 0.909E+02 -.272E+03 0.497E+02 -.980E+02 0.271E+03 -.378E+01 0.713E+01 0.141E+01 0.897E-05 -.568E-04 0.896E-04
-.468E+02 -.656E+02 -.248E+03 0.508E+02 0.715E+02 0.243E+03 -.374E+01 -.568E+01 0.445E+01 0.598E-05 0.481E-05 0.538E-04
-.359E+02 0.548E+00 -.315E+03 0.430E+02 -.106E+00 0.317E+03 -.702E+01 -.419E+00 -.194E+01 0.303E-05 -.127E-04 0.936E-04
0.560E+02 -.769E+02 -.326E+03 -.598E+02 0.841E+02 0.328E+03 0.383E+01 -.712E+01 -.168E+01 -.713E-04 0.427E-04 0.110E-03
0.472E+01 0.281E+02 -.168E+04 -.347E+02 -.216E+02 0.171E+04 0.295E+02 -.670E+01 -.244E+02 -.537E-04 -.120E-03 0.409E-03
0.140E+03 0.639E+02 -.186E+04 -.157E+03 -.101E+03 0.186E+04 0.166E+02 0.373E+02 0.567E+01 -.309E-03 -.766E-04 0.609E-03
-.314E+03 0.297E+02 -.144E+04 0.359E+03 -.315E+02 0.143E+04 -.466E+02 0.206E+01 0.741E+01 0.166E-03 -.132E-03 0.125E-02
0.133E+03 -.239E+03 -.142E+04 -.154E+03 0.279E+03 0.144E+04 0.213E+02 -.406E+02 -.187E+02 -.133E-03 0.158E-03 0.139E-02
0.902E+02 0.171E+03 -.145E+04 -.950E+02 -.180E+03 0.146E+04 0.654E+01 0.804E+01 -.200E+01 0.706E-05 -.170E-03 0.126E-02
-----------------------------------------------------------------------------------------------
-.166E+02 0.593E+01 0.307E+02 0.568E-13 -.256E-12 -.186E-10 0.166E+02 -.593E+01 -.305E+02 -.355E-03 -.370E-03 -.213E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08670 6.40137 29.04457 -0.006519 0.006321 -0.130772
9.70108 8.80132 29.04447 -0.001152 -0.003618 -0.133329
8.31548 6.40138 29.04465 0.004610 0.006767 -0.129881
6.92932 8.80163 29.04329 -0.002448 0.003998 -0.157373
12.47247 4.00058 29.04490 -0.005178 -0.001683 -0.118565
11.08615 1.60008 29.04328 -0.012258 -0.001164 -0.154267
9.70105 4.00062 29.04337 -0.001302 -0.002240 -0.154450
2.77145 1.60031 29.04475 -0.006380 0.002607 -0.123024
15.24448 8.80236 29.04358 -0.002518 0.014054 -0.149416
13.85852 6.40168 29.04488 -0.004019 0.008496 -0.119360
12.47288 8.80167 29.04349 0.000617 0.004254 -0.151264
5.54360 6.40162 29.04491 0.000127 0.008561 -0.120635
8.31596 1.60005 29.04333 0.009975 -0.002840 -0.154275
6.92980 4.00069 29.04485 0.004976 0.000527 -0.122098
5.54386 1.60008 29.04485 0.003263 -0.002367 -0.120797
4.15756 4.00079 29.04412 -0.003716 0.001978 -0.133656
12.47259 7.20016 2.26949 -0.000958 -0.017967 0.080781
11.08754 4.80107 2.26923 0.011642 0.001060 0.075308
9.70120 7.20079 2.27134 0.002916 -0.006860 0.114917
2.77361 4.79907 2.27422 0.028264 -0.027169 0.162422
11.08627 9.60127 2.26929 -0.010663 -0.004999 0.077118
4.15684 2.40217 2.27345 -0.012440 0.024305 0.148597
2.77254 0.00001 2.26881 0.012900 0.000629 0.067763
1.38926 2.40197 2.27172 0.058466 0.026745 0.119382
8.31552 4.80131 2.26881 0.004453 0.004577 0.068135
6.92996 7.20103 2.26908 0.007844 -0.002634 0.074590
5.54144 4.79948 2.27252 -0.030100 -0.021108 0.131109
4.15757 7.19819 2.27037 -0.000777 -0.051959 0.095946
9.70195 2.39928 2.26906 0.016441 -0.015168 0.073358
8.31587 0.00043 2.26909 0.008424 0.004248 0.072966
6.92693 2.40124 2.27010 -0.042182 0.014682 0.089966
11.08694 0.00058 2.26857 0.004929 0.007552 0.062718
5.53382 3.19817 4.53635 0.006695 0.000906 0.045411
4.15990 5.58850 4.54248 0.003209 0.004371 0.052594
2.78481 3.20186 4.55075 -0.003739 -0.002692 0.049964
12.47342 5.59670 4.52456 -0.000844 -0.001456 0.055670
6.93551 0.79651 4.51782 0.000014 0.004372 0.048478
11.09153 7.99625 4.52189 0.005360 0.005621 0.043732
4.15901 0.79113 4.52208 0.000415 0.003338 0.055493
13.86397 7.99716 4.51692 0.001748 0.001229 0.047575
9.70266 5.59293 4.52532 -0.000372 -0.008069 0.043703
8.32178 3.18909 4.51156 -0.005595 0.000342 0.048474
6.93390 5.60003 4.51828 -0.000392 -0.004804 0.052574
11.09187 3.19300 4.51772 -0.002351 -0.001652 0.051905
8.31558 7.99602 4.52331 -0.007220 0.004443 0.043941
1.38579 0.79738 4.51704 -0.000917 0.001062 0.047232
5.54193 7.99999 4.51468 -0.001981 -0.000549 0.047465
9.70372 0.79463 4.52808 0.001731 0.002724 0.040064
6.95714 3.98628 6.78179 -0.008270 0.003594 -0.006220
5.55641 1.56550 6.81355 -0.005446 0.011712 0.003200
4.15962 3.98145 6.88154 0.000885 -0.002760 -0.086245
8.32298 1.58491 6.83358 -0.000608 0.002746 -0.005739
5.55896 6.40817 6.81184 -0.006711 -0.015426 0.008211
15.24845 8.79128 6.82651 0.002328 0.004902 -0.013076
13.85137 6.40461 6.81982 0.005827 -0.008967 -0.003286
12.47866 8.78771 6.82368 -0.002753 0.000676 -0.014090
2.76636 1.56665 6.81618 0.006537 0.012387 0.002960
12.45495 3.99071 6.82000 0.011643 -0.001592 -0.004062
11.08904 1.58726 6.82628 -0.005378 -0.002683 -0.007544
9.70834 3.98804 6.82852 -0.004380 0.002631 -0.010316
9.70511 8.78238 6.82490 -0.004341 0.000882 -0.013514
8.32321 6.39077 6.83760 -0.004363 -0.004172 0.003511
6.93291 8.78811 6.82296 0.001066 -0.002061 -0.015312
11.08688 6.39076 6.82742 -0.001582 -0.001080 -0.014010
7.22460 3.38341 9.60635 0.098902 0.010262 -0.080924
7.22344 4.89916 9.23862 0.247554 0.260081 -0.372101
5.17525 4.14060 9.38658 0.015567 0.024632 -0.079895
3.78568 4.90786 9.32203 -0.026617 -0.015055 0.027811
6.75901 4.22924 9.78478 -0.491699 -0.240715 -0.953595
4.21412 4.05192 9.11939 -0.342631 -0.011127 0.009127
8.50135 4.48097 11.73829 -1.387179 0.246091 0.477991
6.44299 5.73155 12.49566 0.102474 0.128921 -0.389934
7.03556 4.51082 11.97713 1.766174 -0.392650 1.420861
-----------------------------------------------------------------------------------
total drift: 0.000334 0.000478 -0.000048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2123754257 eV
energy without entropy= -455.2144673433 energy(sigma->0) = -455.21307273
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.795
5 0.376 0.216 7.203 7.795
6 0.376 0.215 7.205 7.797
7 0.376 0.216 7.204 7.795
8 0.376 0.216 7.203 7.795
9 0.376 0.216 7.205 7.797
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.204 7.795
12 0.376 0.216 7.203 7.795
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.377 0.215 7.204 7.796
17 0.367 0.276 7.198 7.840
18 0.366 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.275 7.198 7.838
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.275 7.202 7.842
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.276 7.196 7.840
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.202 7.843
32 0.367 0.276 7.197 7.840
33 0.366 0.274 7.197 7.837
34 0.365 0.273 7.197 7.835
35 0.366 0.274 7.194 7.833
36 0.366 0.273 7.198 7.837
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.836
42 0.367 0.274 7.199 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.366 0.273 7.199 7.838
49 0.378 0.223 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.354 0.239 7.168 7.761
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.204 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.613 0.350 2.112
66 1.149 0.634 0.351 2.134
67 1.142 0.727 0.339 2.208
68 1.167 0.622 0.349 2.138
69 0.147 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.155 0.621 0.000 0.776
72 0.155 0.623 0.000 0.778
73 0.526 0.687 0.106 1.319
--------------------------------------------------
tot 29.46 21.51 462.35 513.32
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): 6084.199
User time (sec): 4780.974
System time (sec): 1303.225
Elapsed time (sec): 6096.965
Maximum memory used (kb): 216308.
Average memory used (kb): N/A
Minor page faults: 229579
Major page faults: 9
Voluntary context switches: 3640