./neb0_image00_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 07:22:32
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 0.000- 17 2.77 19 2.77 18 2.77 10 2.77 3 2.77 11 2.77 5 2.77 7 2.77
2 2.77
2 0.417 0.917 0.000- 21 2.77 23 2.77 19 2.77 11 2.77 4 2.77 15 2.77 1 2.77 8 2.77
3 2.77
3 0.417 0.667 0.000- 19 2.77 26 2.77 25 2.77 12 2.77 1 2.77 14 2.77 4 2.77 7 2.77
2 2.77
4 0.167 0.917 0.000- 23 2.77 32 2.77 26 2.77 9 2.77 2 2.77 12 2.77 6 2.77 8 2.77
3 2.77
5 0.917 0.417 0.000- 20 2.77 18 2.77 24 2.77 16 2.77 7 2.77 6 2.77 1 2.77 8 2.77
10 2.77
6 0.917 0.167 0.000- 24 2.77 29 2.77 32 2.77 13 2.77 8 2.77 5 2.77 7 2.77 4 2.77
9 2.77
7 0.667 0.417 0.000- 18 2.77 25 2.77 29 2.77 14 2.77 5 2.77 3 2.77 1 2.77 6 2.77
13 2.77
8 0.167 0.167 0.000- 22 2.77 24 2.77 23 2.77 15 2.77 6 2.77 16 2.77 5 2.77 2 2.77
4 2.77
9 0.917 0.917 0.000- 32 2.77 30 2.77 28 2.77 11 2.77 4 2.77 13 2.77 10 2.77 6 2.77
12 2.77
10 0.917 0.667 0.000- 28 2.77 17 2.77 20 2.77 12 2.77 1 2.77 16 2.77 9 2.77 11 2.77
5 2.77
11 0.667 0.917 0.000- 30 2.77 21 2.77 17 2.77 9 2.77 2 2.77 15 2.77 1 2.77 10 2.77
13 2.77
12 0.167 0.667 0.000- 26 2.77 28 2.77 27 2.77 10 2.77 3 2.77 16 2.77 9 2.77 4 2.77
14 2.77
13 0.667 0.167 0.000- 29 2.77 31 2.77 30 2.77 15 2.77 6 2.77 7 2.77 9 2.77 11 2.77
14 2.77
14 0.417 0.417 0.000- 25 2.77 27 2.77 31 2.77 16 2.77 7 2.77 3 2.77 12 2.77 13 2.77
15 2.77
15 0.417 0.167 0.000- 31 2.77 22 2.77 21 2.77 13 2.77 8 2.77 16 2.77 11 2.77 2 2.77
14 2.77
16 0.167 0.417 0.000- 27 2.77 20 2.77 22 2.77 14 2.77 5 2.77 15 2.77 10 2.77 12 2.77
8 2.77
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 1 2.77 10 2.77 11 2.77 28 2.77 19 2.77
30 2.77 20 2.77 21 2.77 18 2.77
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 7 2.77 5 2.77 1 2.77 25 2.77 20 2.77
29 2.77 17 2.77 24 2.77 19 2.77
19 0.500 0.750 0.078- 45 2.77 38 2.77 3 2.77 1 2.77 2 2.77 17 2.77 26 2.77 25 2.77
18 2.77 21 2.77 23 2.77 41 2.77
20 0.000 0.500 0.078- 36 2.77 5 2.77 16 2.77 10 2.77 27 2.77 18 2.77 24 2.77 17 2.77
28 2.77 22 2.77 34 2.78 35 2.79
21 0.500 0.000 0.078- 39 2.76 37 2.77 38 2.77 2 2.77 11 2.77 15 2.77 30 2.77 23 2.77
31 2.77 22 2.77 17 2.77 19 2.77
22 0.250 0.250 0.078- 8 2.77 15 2.77 16 2.77 24 2.77 31 2.77 23 2.77 20 2.77 27 2.77
21 2.77 39 2.77 33 2.77 35 2.79
23 0.250 0.000 0.078- 46 2.76 39 2.77 4 2.77 45 2.77 2 2.77 8 2.77 32 2.77 21 2.77
19 2.77 22 2.77 24 2.77 26 2.77
24 0.000 0.250 0.078- 44 2.76 46 2.76 6 2.77 8 2.77 5 2.77 22 2.77 29 2.77 20 2.77
32 2.77 18 2.77 23 2.77 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.77 41 2.77 14 2.77 7 2.77 3 2.77 27 2.77 18 2.77
31 2.77 26 2.77 19 2.77 29 2.77
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 12 2.77 3 2.77 4 2.77 28 2.77 19 2.77
32 2.77 25 2.77 27 2.77 23 2.77
27 0.250 0.500 0.078- 43 2.77 16 2.77 14 2.77 12 2.77 25 2.77 20 2.77 26 2.77 28 2.77
31 2.77 22 2.77 34 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 10 2.77 12 2.77 9 2.77 17 2.77 26 2.77 30 2.77
32 2.77 20 2.77 27 2.77 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 13 2.77 6 2.77 7 2.77 24 2.77 31 2.77 18 2.77
32 2.77 25 2.77 30 2.77 48 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.77 11 2.77 9 2.77 13 2.77 21 2.77 32 2.77 31 2.77
17 2.77 28 2.77 29 2.77 48 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.77 15 2.77 13 2.77 14 2.77 22 2.77 29 2.77 21 2.77
30 2.77 25 2.77 27 2.77 33 2.78
32 0.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 9 2.77 4 2.77 6 2.77 30 2.77 23 2.77
24 2.77 26 2.77 28 2.77 29 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 49 2.77 22 2.77 43 2.78 27 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78
53 2.79 28 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.79 20 2.79
58 2.79 57 2.80 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 42 2.77 21 2.77 31 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 39 2.77 21 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 2.77 45 2.77 38 2.77 33 2.77 22 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 47 2.77 30 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 43 2.77 25 2.77 36 2.77 42 2.77 44 2.77 45 2.77 19 2.77
38 2.78 64 2.80 62 2.81 60 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.77 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 45 2.77 27 2.77 41 2.77 47 2.77 34 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 43 2.77 19 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 40 2.77 46 2.77 32 2.77 44 2.77 30 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 50 2.77 59 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.668 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.80 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 34 2.79 53 2.80 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18
66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65
67 0.252 0.431 0.323- 70 1.02 68 1.60 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63
69 0.391 0.441 0.339- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.02
71 0.531 0.464 0.404-
72 0.286 0.591 0.430-
73 0.397 0.478 0.409-
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)
0.666670000 0.666670000 0.000000000
0.416670000 0.916670000 0.000000000
0.416670000 0.666670000 0.000000000
0.166670000 0.916670000 0.000000000
0.916670000 0.416670000 0.000000000
0.916670000 0.166670000 0.000000000
0.666670000 0.416670000 0.000000000
0.166670000 0.166670000 0.000000000
0.916670000 0.916670000 0.000000000
0.916670000 0.666670000 0.000000000
0.666670000 0.916670000 0.000000000
0.166670000 0.666670000 0.000000000
0.666670000 0.166670000 0.000000000
0.416670000 0.416670000 0.000000000
0.416670000 0.166670000 0.000000000
0.166670000 0.416670000 0.000000000
0.750000000 0.750000000 0.077895610
0.750000000 0.500000000 0.077895610
0.500000000 0.750000000 0.077895610
0.000000000 0.500000000 0.077895610
0.500000000 0.000000000 0.077895610
0.250000000 0.250000000 0.077895610
0.250000000 0.000000000 0.077895610
0.000000000 0.250000000 0.077895610
0.500000000 0.500000000 0.077895610
0.250000000 0.750000000 0.077895610
0.250000000 0.500000000 0.077895610
0.000000000 0.750000000 0.077895610
0.750000000 0.250000000 0.077895610
0.750000000 0.000000000 0.077895610
0.500000000 0.250000000 0.077895610
0.000000000 0.000000000 0.077895610
0.332590000 0.333070000 0.156116540
0.084170000 0.582050000 0.156314910
0.084440000 0.333470000 0.156608490
0.833590000 0.582910000 0.155688060
0.584090000 0.082930000 0.155457950
0.584000000 0.832780000 0.155608710
0.333940000 0.082360000 0.155600780
0.834020000 0.832900000 0.155426210
0.583870000 0.582540000 0.155727730
0.584530000 0.332150000 0.155243710
0.333790000 0.583270000 0.155473820
0.834170000 0.332560000 0.155450020
0.333680000 0.832760000 0.155656320
0.083480000 0.083030000 0.155434150
0.083270000 0.833200000 0.155346870
0.833860000 0.082740000 0.155822950
0.419980000 0.415120000 0.233393230
0.419700000 0.162980000 0.234519970
0.167820000 0.414680000 0.237035290
0.668170000 0.165050000 0.235226160
0.167660000 0.667510000 0.234448560
0.917550000 0.915580000 0.234996060
0.915770000 0.667090000 0.234750080
0.667920000 0.915240000 0.234900840
0.167930000 0.163100000 0.234615190
0.915510000 0.415640000 0.234758010
0.917550000 0.165330000 0.234980190
0.668010000 0.415340000 0.235059530
0.418040000 0.914680000 0.234940510
0.417930000 0.665630000 0.235345180
0.167670000 0.915290000 0.234877030
0.667200000 0.665600000 0.235027790
0.474670000 0.353030000 0.330705210
0.396280000 0.509050000 0.318612630
0.252280000 0.431280000 0.323286210
0.086030000 0.511190000 0.320810560
0.391480000 0.440750000 0.339076390
0.169110000 0.422100000 0.313764490
0.531074730 0.464316470 0.403860820
0.285804730 0.591386470 0.430291530
0.396814730 0.477916470 0.409192980
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)
0.66667000 0.66667000 0.00000000
0.41667000 0.91667000 0.00000000
0.41667000 0.66667000 0.00000000
0.16667000 0.91667000 0.00000000
0.91667000 0.41667000 0.00000000
0.91667000 0.16667000 0.00000000
0.66667000 0.41667000 0.00000000
0.16667000 0.16667000 0.00000000
0.91667000 0.91667000 0.00000000
0.91667000 0.66667000 0.00000000
0.66667000 0.91667000 0.00000000
0.16667000 0.66667000 0.00000000
0.66667000 0.16667000 0.00000000
0.41667000 0.41667000 0.00000000
0.41667000 0.16667000 0.00000000
0.16667000 0.41667000 0.00000000
0.75000000 0.75000000 0.07789561
0.75000000 0.50000000 0.07789561
0.50000000 0.75000000 0.07789561
0.00000000 0.50000000 0.07789561
0.50000000 0.00000000 0.07789561
0.25000000 0.25000000 0.07789561
0.25000000 0.00000000 0.07789561
0.00000000 0.25000000 0.07789561
0.50000000 0.50000000 0.07789561
0.25000000 0.75000000 0.07789561
0.25000000 0.50000000 0.07789561
0.00000000 0.75000000 0.07789561
0.75000000 0.25000000 0.07789561
0.75000000 0.00000000 0.07789561
0.50000000 0.25000000 0.07789561
0.00000000 0.00000000 0.07789561
0.33259000 0.33307000 0.15611654
0.08417000 0.58205000 0.15631491
0.08444000 0.33347000 0.15660849
0.83359000 0.58291000 0.15568806
0.58409000 0.08293000 0.15545795
0.58400000 0.83278000 0.15560871
0.33394000 0.08236000 0.15560078
0.83402000 0.83290000 0.15542621
0.58387000 0.58254000 0.15572773
0.58453000 0.33215000 0.15524371
0.33379000 0.58327000 0.15547382
0.83417000 0.33256000 0.15545002
0.33368000 0.83276000 0.15565632
0.08348000 0.08303000 0.15543415
0.08327000 0.83320000 0.15534687
0.83386000 0.08274000 0.15582295
0.41998000 0.41512000 0.23339323
0.41970000 0.16298000 0.23451997
0.16782000 0.41468000 0.23703529
0.66817000 0.16505000 0.23522616
0.16766000 0.66751000 0.23444856
0.91755000 0.91558000 0.23499606
0.91577000 0.66709000 0.23475008
0.66792000 0.91524000 0.23490084
0.16793000 0.16310000 0.23461519
0.91551000 0.41564000 0.23475801
0.91755000 0.16533000 0.23498019
0.66801000 0.41534000 0.23505953
0.41804000 0.91468000 0.23494051
0.41793000 0.66563000 0.23534518
0.16767000 0.91529000 0.23487703
0.66720000 0.66560000 0.23502779
0.47467000 0.35303000 0.33070521
0.39628000 0.50905000 0.31861263
0.25228000 0.43128000 0.32328621
0.08603000 0.51119000 0.32081056
0.39148000 0.44075000 0.33907639
0.16911000 0.42210000 0.31376449
0.53107473 0.46431647 0.40386082
0.28580473 0.59138647 0.43029153
0.39681473 0.47791647 0.40919298
position of ions in cartesian coordinates (Angst):
11.08695543 6.40105671 0.00000000
9.70109293 8.80144097 0.00000000
8.31523043 6.40105671 0.00000000
6.92936793 8.80144097 0.00000000
12.47281793 4.00067244 0.00000000
11.08695543 1.60028818 0.00000000
9.70109293 4.00067244 0.00000000
2.77178043 1.60028818 0.00000000
15.24454293 8.80144097 0.00000000
13.85868043 6.40105671 0.00000000
12.47281793 8.80144097 0.00000000
5.54350543 6.40105671 0.00000000
8.31523043 1.60028818 0.00000000
6.92936793 4.00067244 0.00000000
5.54350543 1.60028818 0.00000000
4.15764293 4.00067244 0.00000000
12.47276250 7.20115279 2.26305520
11.08690000 4.80076852 2.26305520
9.70103750 7.20115279 2.26305520
2.77172500 4.80076852 2.26305520
5.54345000 0.00000000 2.26305520
4.15758750 2.40038426 2.26305520
2.77172500 0.00000000 2.26305520
1.38586250 2.40038426 2.26305520
8.31517500 4.80076852 2.26305520
6.92931250 7.20115279 2.26305520
5.54345000 4.80076852 2.26305520
4.15758750 7.20115279 2.26305520
9.70103750 2.40038426 2.26305520
8.31517500 0.00000000 2.26305520
6.92931250 2.40038426 2.26305520
0.00000000 0.00000000 2.26305520
5.53374896 3.19798395 4.53556173
4.15974945 5.58857464 4.54132485
2.78475211 3.20182456 4.54985406
12.47326141 5.59683196 4.52311335
6.93546573 0.79625547 4.51642810
11.09122389 7.99596802 4.52080804
4.15891793 0.79078259 4.52057766
13.86383584 7.99712021 4.51550598
9.70258967 5.59327939 4.52426586
8.32188257 3.18915053 4.51020391
6.93402443 5.60028852 4.51688916
11.09188911 3.19308716 4.51619772
8.31584021 7.99577599 4.52219123
1.38580707 0.79721562 4.51573665
5.54200870 8.00000067 4.51320096
9.70358749 0.79443118 4.52703223
6.95747323 3.98579006 6.78063581
5.55664341 1.56485851 6.81337032
4.15936140 3.98156538 6.88644643
8.32288040 1.58473369 6.83388684
5.55913796 6.40912200 6.81129569
15.24825705 8.79097529 6.82720188
13.85103047 6.40508935 6.82005557
12.47874943 8.78771077 6.82443551
2.76595981 1.56601069 6.81613669
12.45424738 3.99078286 6.82028596
11.08928368 1.58742212 6.82674082
9.70857659 3.98790240 6.82904584
9.70525052 8.78233391 6.82558802
8.32343474 6.39107111 6.83734466
6.93280487 8.78819085 6.82374378
11.08690000 6.39078306 6.82812372
7.21962298 3.38963062 9.60778335
7.21540995 4.88766244 9.25646476
5.18778225 4.14095090 9.39224352
3.78756221 4.90820972 9.32031992
6.78357520 4.23187745 9.85098630
4.21479590 4.05280879 9.11561461
8.46188756 4.45815179 11.73313013
6.44700979 5.67821910 12.50100595
7.04875129 4.58873269 11.88804222
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4763 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4227902E+04 (-0.2539074E+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] -14411.123105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793189
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400557.76415956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85252149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00096655
eigenvalues EBANDS = 2455.78665884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.90175658 eV
energy without entropy = 4227.90079003 energy(sigma->0) = 4227.90143440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4331623E+04 (-0.3932907E+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] -14411.123105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793189
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400557.76415956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85252149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00037460
eigenvalues EBANDS = -1875.83535533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.72159873 eV
energy without entropy = -103.72122414 energy(sigma->0) = -103.72147387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.3220218E+03 (-0.3014746E+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] -14411.123105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793189
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400557.76415956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85252149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01417215
eigenvalues EBANDS = -2197.87171899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.74341565 eV
energy without entropy = -425.75758780 energy(sigma->0) = -425.74813970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8454201E+01 (-0.8352085E+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] -14411.123105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793189
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400557.76415956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85252149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01775775
eigenvalues EBANDS = -2206.32950561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.19761666 eV
energy without entropy = -434.21537441 energy(sigma->0) = -434.20353591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2883181E+00 (-0.2875687E+00)
number of electron 674.0000014 magnetization 69.7986288
augmentation part 188.7544045 magnetization 54.5638881
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14411.123105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10347E+02 rms(broyden)= 0.10347E+02
rms(prec ) = 0.10411E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793189
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400557.76415956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85252149
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01798582
eigenvalues EBANDS = -2206.61805181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48593479 eV
energy without entropy = -434.50392061 energy(sigma->0) = -434.49193006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.5588642E+02 (-0.1092757E+02)
number of electron 674.0000015 magnetization 66.3642760
augmentation part 198.5561727 magnetization 48.5430685
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.256779 electrons x Angstroem
Tr[quadrupol] -14401.380360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001929 eV
added-field ion interaction 4.652695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69706E+01 rms(broyden)= 0.69704E+01
rms(prec ) = 0.72203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30294583
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399830.87369164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.47149330
PAW double counting = 52392.36959536 -50683.96192267
entropy T*S EENTRO = 0.00792479
eigenvalues EBANDS = -2800.44177421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.59951557 eV
energy without entropy = -378.60744036 energy(sigma->0) = -378.60215716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.2405281E+03 (-0.2624718E+02)
number of electron 674.0000014 magnetization 64.3270137
augmentation part 188.8980224 magnetization 46.6986585
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.147437 electrons x Angstroem
Tr[quadrupol] -14417.950037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.503226 eV
added-field ion interaction -87.523700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11609E+02 rms(broyden)= 0.11609E+02
rms(prec ) = 0.14540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7992
1.3311 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1265.62525420
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400593.96909473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.03164904
PAW double counting = 57939.26017097 -56277.36995414
entropy T*S EENTRO = -0.01285378
eigenvalues EBANDS = -2125.21874564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -619.12766041 eV
energy without entropy = -619.11480664 energy(sigma->0) = -619.12337582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) : 0.9697616E+02 (-0.1164541E+02)
number of electron 674.0000016 magnetization 62.4776469
augmentation part 198.2738669 magnetization 48.4019947
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.687532 electrons x Angstroem
Tr[quadrupol] -14418.556323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.397809 eV
added-field ion interaction 132.829335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91273E+01 rms(broyden)= 0.91265E+01
rms(prec ) = 0.11080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
1.6170 0.4194 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1486.08370612
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400180.10929505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00889842
PAW double counting = 60559.78883045 -58927.03394622
entropy T*S EENTRO = 0.01047779
eigenvalues EBANDS = -2635.42608128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.15149611 eV
energy without entropy = -522.16197390 energy(sigma->0) = -522.15498871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.1318872E+03 (-0.5389782E+01)
number of electron 674.0000015 magnetization 60.1027767
augmentation part 201.8207835 magnetization 46.6777397
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.343883 electrons x Angstroem
Tr[quadrupol] -14402.802372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003460 eV
added-field ion interaction -11.361071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41588E+01 rms(broyden)= 0.41578E+01
rms(prec ) = 0.53622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
1.8894 0.6330 0.4227 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.28764940
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399819.03663550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.08784840
PAW double counting = 62313.43384976 -60698.75887775
entropy T*S EENTRO = -0.02671152
eigenvalues EBANDS = -2705.77729688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.26426042 eV
energy without entropy = -390.23754890 energy(sigma->0) = -390.25535658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) :-0.2795199E+01 (-0.2908150E+01)
number of electron 674.0000016 magnetization 58.7993722
augmentation part 200.5955664 magnetization 41.8396856
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.548441 electrons x Angstroem
Tr[quadrupol] -14417.358394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008800 eV
added-field ion interaction 21.391841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42455E+01 rms(broyden)= 0.42453E+01
rms(prec ) = 0.53458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.0456 0.7444 0.3716 0.3716 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.03522138
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400197.21714497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92849470
PAW double counting = 62661.62849704 -61040.57607777
entropy T*S EENTRO = -0.00600405
eigenvalues EBANDS = -2368.37835936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05945936 eV
energy without entropy = -393.05345531 energy(sigma->0) = -393.05745801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9891
total energy-change (2. order) : 0.1712125E+02 (-0.1003267E+01)
number of electron 674.0000015 magnetization 57.2983776
augmentation part 200.9003411 magnetization 40.2544480
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.466067 electrons x Angstroem
Tr[quadrupol] -14411.944261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006355 eV
added-field ion interaction -12.616596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16096E+01 rms(broyden)= 0.16093E+01
rms(prec ) = 0.17930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.0332 0.7185 0.7185 0.1333 0.2970 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.02922962
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400116.91569993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95297005
PAW double counting = 63085.45771259 -61467.88775711
entropy T*S EENTRO = 0.00020070
eigenvalues EBANDS = -2394.10077732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.93820773 eV
energy without entropy = -375.93840844 energy(sigma->0) = -375.93827464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.2575253E+01 (-0.2221264E+00)
number of electron 674.0000015 magnetization 56.2388669
augmentation part 200.8469914 magnetization 39.3772370
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.221552 electrons x Angstroem
Tr[quadrupol] -14412.719468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001436 eV
added-field ion interaction 7.980574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15887E+01 rms(broyden)= 0.15886E+01
rms(prec ) = 0.19112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.0384 0.7522 0.7522 0.5019 0.2952 0.2952 0.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.63131792
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400124.86354098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.56694519
PAW double counting = 63144.83727489 -61526.21825655
entropy T*S EENTRO = 0.00076657
eigenvalues EBANDS = -2408.99388125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.51346053 eV
energy without entropy = -378.51422710 energy(sigma->0) = -378.51371606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.3026110E+00 (-0.1361289E+00)
number of electron 674.0000015 magnetization 54.5601121
augmentation part 200.8520415 magnetization 38.5184184
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.207110 electrons x Angstroem
Tr[quadrupol] -14410.486966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001255 eV
added-field ion interaction 5.606533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12267E+01 rms(broyden)= 0.12267E+01
rms(prec ) = 0.13018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
2.0656 0.8452 0.8452 0.6699 0.3249 0.3249 0.1328 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25745845
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400080.00744738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.25980107
PAW double counting = 63163.56953199 -61544.81898444
entropy T*S EENTRO = -0.00830662
eigenvalues EBANDS = -2451.59403832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.81607158 eV
energy without entropy = -378.80776496 energy(sigma->0) = -378.81330270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) :-0.2708740E+01 (-0.8384986E-01)
number of electron 674.0000015 magnetization 51.6646229
augmentation part 200.8588701 magnetization 35.7468804
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.272695 electrons x Angstroem
Tr[quadrupol] -14409.015020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002175 eV
added-field ion interaction 7.381945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10186E+01 rms(broyden)= 0.10185E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.1530 0.9804 0.9804 0.8899 0.4046 0.4046 0.1328 0.2384 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03194982
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400052.49447101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.12859031
PAW double counting = 63213.04800887 -61594.32749795
entropy T*S EENTRO = -0.00146897
eigenvalues EBANDS = -2481.43583681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52481206 eV
energy without entropy = -381.52334309 energy(sigma->0) = -381.52432240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.3951549E+01 (-0.5414073E-01)
number of electron 674.0000015 magnetization 49.3225248
augmentation part 200.7864067 magnetization 33.8561767
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.387764 electrons x Angstroem
Tr[quadrupol] -14408.442799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004399 eV
added-field ion interaction 11.653830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10059E+01 rms(broyden)= 0.10059E+01
rms(prec ) = 0.11379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
2.0923 1.2396 0.8431 0.8431 0.5687 0.5687 0.1328 0.2978 0.2978 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.30161120
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400055.67027628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55379696
PAW double counting = 63322.00357570 -61703.62167553
entropy T*S EENTRO = -0.01147316
eigenvalues EBANDS = -2483.55783395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47636137 eV
energy without entropy = -385.46488821 energy(sigma->0) = -385.47253699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.2633037E+01 (-0.7281734E-01)
number of electron 674.0000015 magnetization 46.0609273
augmentation part 200.5155984 magnetization 30.8830050
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.412886 electrons x Angstroem
Tr[quadrupol] -14408.950379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004987 eV
added-field ion interaction 12.408864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93080E+00 rms(broyden)= 0.93078E+00
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7453
1.9846 1.9846 0.8021 0.8021 0.8591 0.5354 0.1328 0.3164 0.3164 0.2497
0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.05605732
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400086.43399795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23043950
PAW double counting = 63274.58876548 -61655.04411805
entropy T*S EENTRO = -0.00559616
eigenvalues EBANDS = -2456.02686259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.10939878 eV
energy without entropy = -388.10380262 energy(sigma->0) = -388.10753339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) :-0.4269245E+01 (-0.1467410E+00)
number of electron 674.0000015 magnetization 43.0796002
augmentation part 200.1900267 magnetization 28.9203473
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.425260 electrons x Angstroem
Tr[quadrupol] -14410.434487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005291 eV
added-field ion interaction 22.931263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69286E+00 rms(broyden)= 0.69283E+00
rms(prec ) = 0.75067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7684
2.2096 2.2096 0.8597 0.8597 0.8981 0.5500 0.1328 0.3833 0.3833 0.2672
0.2577 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.57815301
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400128.76093672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.67725616
PAW double counting = 63120.73485078 -61499.05867181
entropy T*S EENTRO = -0.00899109
eigenvalues EBANDS = -2428.06621773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.37864374 eV
energy without entropy = -392.36965265 energy(sigma->0) = -392.37564671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.3756510E+01 (-0.9965692E-01)
number of electron 674.0000015 magnetization 39.1801901
augmentation part 200.0938316 magnetization 26.1360636
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.401242 electrons x Angstroem
Tr[quadrupol] -14411.138858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004710 eV
added-field ion interaction 18.044665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64615E+00 rms(broyden)= 0.64613E+00
rms(prec ) = 0.66781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
2.4196 2.4196 0.9000 0.9000 0.8844 0.6254 0.4800 0.1328 0.3538 0.3045
0.2601 0.2114 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.69213536
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400153.94649597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.06094996
PAW double counting = 63024.90624603 -61402.40571849
entropy T*S EENTRO = -0.01726581
eigenvalues EBANDS = -2399.95091899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.13515424 eV
energy without entropy = -396.11788843 energy(sigma->0) = -396.12939897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.3685386E+01 (-0.1143740E+00)
number of electron 674.0000015 magnetization 36.5991624
augmentation part 200.0943028 magnetization 24.7999368
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.356498 electrons x Angstroem
Tr[quadrupol] -14412.158178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003718 eV
added-field ion interaction 16.032461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66989E+00 rms(broyden)= 0.66988E+00
rms(prec ) = 0.75092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
2.5586 2.5586 0.9679 0.9679 0.7381 0.7381 0.6339 0.5404 0.1328 0.3291
0.2810 0.2810 0.2101 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.68092307
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400176.76081044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.58273038
PAW double counting = 62964.34601296 -61341.70825300
entropy T*S EENTRO = -0.01818293
eigenvalues EBANDS = -2376.46887352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.82053980 eV
energy without entropy = -399.80235687 energy(sigma->0) = -399.81447882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.1604794E+01 (-0.4870589E-01)
number of electron 674.0000015 magnetization 31.0409940
augmentation part 200.0738425 magnetization 20.2675641
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.303654 electrons x Angstroem
Tr[quadrupol] -14412.452574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002698 eV
added-field ion interaction 11.843981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60282E+00 rms(broyden)= 0.60282E+00
rms(prec ) = 0.66480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
4.2132 2.2716 1.2378 1.2378 0.7975 0.7975 0.7612 0.4617 0.1328 0.3982
0.3011 0.3011 0.2465 0.2114 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.49346382
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400184.57506361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.47103973
PAW double counting = 62972.83289475 -61350.60061730
entropy T*S EENTRO = -0.01184810
eigenvalues EBANDS = -2364.56111683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.42533386 eV
energy without entropy = -401.41348576 energy(sigma->0) = -401.42138449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12585
total energy-change (2. order) :-0.4022786E+01 (-0.1796467E+00)
number of electron 674.0000015 magnetization 25.8987605
augmentation part 199.9308762 magnetization 17.4939737
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.203523 electrons x Angstroem
Tr[quadrupol] -14413.354399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001212 eV
added-field ion interaction 7.331135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55345E+00 rms(broyden)= 0.55343E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9301
4.9783 2.3358 1.3024 1.3024 0.8145 0.8145 0.7782 0.4574 0.4574 0.1328
0.3099 0.3099 0.2415 0.2415 0.2090 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.98210343
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400204.67152919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.52657040
PAW double counting = 62946.42850921 -61324.50449381
entropy T*S EENTRO = -0.02468807
eigenvalues EBANDS = -2340.71050560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.44811996 eV
energy without entropy = -405.42343189 energy(sigma->0) = -405.43989060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12318
total energy-change (2. order) :-0.3458561E+01 (-0.1167846E+00)
number of electron 674.0000015 magnetization 23.5290420
augmentation part 199.8543377 magnetization 17.3921579
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.097401 electrons x Angstroem
Tr[quadrupol] -14413.946653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction 3.508511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57036E+00 rms(broyden)= 0.57035E+00
rms(prec ) = 0.59188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
5.0047 2.3416 1.3066 1.3066 0.8155 0.8155 0.7766 0.4561 0.4561 0.3090
0.3090 0.1328 0.2369 0.2369 0.2084 0.1937 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16041374
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400211.16338185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.80969066
PAW double counting = 62831.06510563 -61208.68877702
entropy T*S EENTRO = -0.02967810
eigenvalues EBANDS = -2331.58596781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90668106 eV
energy without entropy = -408.87700296 energy(sigma->0) = -408.89678836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.1249317E+01 (-0.2573913E-01)
number of electron 674.0000015 magnetization 24.5071165
augmentation part 199.8174847 magnetization 19.5694814
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.064851 electrons x Angstroem
Tr[quadrupol] -14414.309615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction 2.142532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58582E+00 rms(broyden)= 0.58582E+00
rms(prec ) = 0.61375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
5.1162 2.2925 1.2926 1.2926 0.7380 0.8195 0.8195 0.8026 0.4764 0.4764
0.1328 0.3183 0.3183 0.2601 0.2601 0.2336 0.2109 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79458957
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400214.80846850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.82899138
PAW double counting = 62774.63021170 -61152.02449649
entropy T*S EENTRO = -0.02465255
eigenvalues EBANDS = -2327.07808689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15599812 eV
energy without entropy = -410.13134556 energy(sigma->0) = -410.14778060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.2750371E+00 (-0.4345152E-02)
number of electron 674.0000015 magnetization 27.2791336
augmentation part 199.8373580 magnetization 21.7621960
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.078866 electrons x Angstroem
Tr[quadrupol] -14414.149521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 2.605526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58700E+00 rms(broyden)= 0.58700E+00
rms(prec ) = 0.61472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
5.3582 2.2417 1.8237 1.3034 1.3034 0.8301 0.8301 0.8282 0.4889 0.4889
0.1328 0.3522 0.3522 0.2910 0.2910 0.2454 0.2106 0.1982 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25752398
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400213.96266707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.03602349
PAW double counting = 62793.33400791 -61170.78639244
entropy T*S EENTRO = -0.02815464
eigenvalues EBANDS = -2328.25721593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88096103 eV
energy without entropy = -409.85280639 energy(sigma->0) = -409.87157615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) : 0.1014740E+01 (-0.2245351E-01)
number of electron 674.0000015 magnetization 31.7445218
augmentation part 199.9007307 magnetization 24.3873868
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.117674 electrons x Angstroem
Tr[quadrupol] -14413.735300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 3.536577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51472E+00 rms(broyden)= 0.51472E+00
rms(prec ) = 0.53692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
5.8289 3.8248 2.1373 1.3407 1.3407 0.8410 0.8410 0.8030 0.6188 0.5466
0.5466 0.1328 0.3505 0.3043 0.3043 0.2523 0.2523 0.2101 0.1972 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.18835210
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400211.29618962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.95368223
PAW double counting = 62833.28693387 -61210.84029599
entropy T*S EENTRO = -0.02921219
eigenvalues EBANDS = -2331.65540548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86622140 eV
energy without entropy = -408.83700921 energy(sigma->0) = -408.85648400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12179
total energy-change (2. order) : 0.2966338E+00 (-0.2316925E-01)
number of electron 674.0000015 magnetization 35.7904359
augmentation part 199.9174671 magnetization 26.3520896
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.157238 electrons x Angstroem
Tr[quadrupol] -14413.364515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000723 eV
added-field ion interaction 4.725629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56152E+00 rms(broyden)= 0.56151E+00
rms(prec ) = 0.58259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
5.5822 5.0859 2.1421 1.3576 1.3576 0.8436 0.8436 0.7247 0.7247 0.5499
0.5499 0.1328 0.3650 0.3060 0.3060 0.2524 0.2524 0.2096 0.1973 0.1911
0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37708565
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400209.60572670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.48495651
PAW double counting = 62899.64124571 -61277.56805945
entropy T*S EENTRO = -0.01129738
eigenvalues EBANDS = -2334.41370566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.56958765 eV
energy without entropy = -408.55829027 energy(sigma->0) = -408.56582185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) : 0.6675741E+00 (-0.1205411E-01)
number of electron 674.0000015 magnetization 25.5112250
augmentation part 199.9102425 magnetization 15.0337045
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.185717 electrons x Angstroem
Tr[quadrupol] -14412.981116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001009 eV
added-field ion interaction 5.027432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67229E+00 rms(broyden)= 0.67229E+00
rms(prec ) = 0.68768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
7.3942 2.0743 1.4849 1.4849 1.3697 1.3697 0.8331 0.8331 0.8439 0.8439
0.5140 0.5140 0.4052 0.1328 0.3183 0.3183 0.2641 0.2641 0.2425 0.2104
0.1972 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.67860273
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400206.72466176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.32282724
PAW double counting = 62937.20822774 -61315.21858222
entropy T*S EENTRO = -0.00542260
eigenvalues EBANDS = -2337.68891832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90201350 eV
energy without entropy = -407.89659090 energy(sigma->0) = -407.90020597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14100
total energy-change (2. order) :-0.2488883E+01 (-0.1161723E+00)
number of electron 674.0000015 magnetization 21.5327036
augmentation part 199.8876189 magnetization 14.7979959
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.105842 electrons x Angstroem
Tr[quadrupol] -14413.899323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction 3.180958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62078E+00 rms(broyden)= 0.62077E+00
rms(prec ) = 0.64391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
8.6603 1.9223 1.9223 2.0635 1.4043 1.4043 0.8291 0.8291 0.9201 0.9201
0.5243 0.4814 0.4814 0.1328 0.3246 0.3246 0.2723 0.2723 0.2438 0.2438
0.2102 0.1972 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83281020
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400207.03709149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80751667
PAW double counting = 62852.69897821 -61230.85163473
entropy T*S EENTRO = -0.03160993
eigenvalues EBANDS = -2335.33577925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39089663 eV
energy without entropy = -410.35928671 energy(sigma->0) = -410.38035999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12614
total energy-change (2. order) :-0.1295572E+01 (-0.3063764E-01)
number of electron 674.0000015 magnetization 12.4823829
augmentation part 199.8672746 magnetization 7.6631418
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.077241 electrons x Angstroem
Tr[quadrupol] -14413.984168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 2.321391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66939E+00 rms(broyden)= 0.66938E+00
rms(prec ) = 0.68911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
11.2398 2.2155 2.2155 2.0805 1.4061 1.4061 1.0264 1.0264 0.8255 0.8255
0.5555 0.4942 0.4942 0.1328 0.3374 0.3374 0.2930 0.2930 0.2501 0.2501
0.2102 0.1972 0.1731 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97339654
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400196.77258258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52613536
PAW double counting = 62816.61862713 -61194.88256850
entropy T*S EENTRO = -0.02457054
eigenvalues EBANDS = -2344.65081927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68646819 eV
energy without entropy = -411.66189765 energy(sigma->0) = -411.67827801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13671
total energy-change (2. order) :-0.1162962E+01 (-0.6055628E-01)
number of electron 674.0000015 magnetization 4.0282996
augmentation part 199.9149301 magnetization 1.9974088
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.041366 electrons x Angstroem
Tr[quadrupol] -14414.116867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.366623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50890E+00 rms(broyden)= 0.50889E+00
rms(prec ) = 0.52766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
15.6583 2.1861 2.1861 2.0941 1.3285 1.3285 1.0719 1.0719 0.8229 0.8229
0.5660 0.5660 0.5103 0.1328 0.3967 0.3762 0.3113 0.3113 0.2626 0.2626
0.2428 0.2103 0.1972 0.1754 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01875315
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400169.52175934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.17927283
PAW double counting = 62728.09675397 -61106.43229037
entropy T*S EENTRO = 0.01208326
eigenvalues EBANDS = -2370.72815713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84942994 eV
energy without entropy = -412.86151320 energy(sigma->0) = -412.85345770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13057
total energy-change (2. order) :-0.1130928E+01 (-0.3737229E-01)
number of electron 674.0000015 magnetization 2.8675804
augmentation part 200.0109304 magnetization 2.1950020
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.016605 electrons x Angstroem
Tr[quadrupol] -14414.221077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.548587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37131E+00 rms(broyden)= 0.37130E+00
rms(prec ) = 0.41029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
16.1818 2.1557 2.1557 2.0720 1.3406 1.3406 1.0313 1.0313 0.8270 0.8270
0.5780 0.5780 0.5174 0.1328 0.3498 0.3498 0.3119 0.3119 0.2896 0.2896
0.2497 0.2497 0.2102 0.1972 0.1735 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20075945
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400146.08665283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88988917
PAW double counting = 62658.59586518 -61037.07898373
entropy T*S EENTRO = 0.00970409
eigenvalues EBANDS = -2393.03685316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98035815 eV
energy without entropy = -413.99006225 energy(sigma->0) = -413.98359285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) : 0.1470772E-01 (-0.2599471E-02)
number of electron 674.0000015 magnetization 3.7179454
augmentation part 200.0305255 magnetization 3.3618544
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.004827 electrons x Angstroem
Tr[quadrupol] -14414.128935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.159460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34078E+00 rms(broyden)= 0.34078E+00
rms(prec ) = 0.37387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
16.0550 2.2723 2.2723 1.9746 1.4638 1.4638 0.9328 0.9328 0.8516 0.8516
0.7963 0.7963 0.5453 0.5129 0.5129 0.1328 0.3431 0.3431 0.3061 0.3061
0.2653 0.2593 0.2446 0.2103 0.1972 0.1738 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81163911
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400139.22315435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86726527
PAW double counting = 62658.20648217 -61036.79023101
entropy T*S EENTRO = 0.00896794
eigenvalues EBANDS = -2399.37253323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96565043 eV
energy without entropy = -413.97461837 energy(sigma->0) = -413.96863974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.3831783E+00 (-0.2341224E-02)
number of electron 674.0000015 magnetization 3.5444093
augmentation part 200.0373550 magnetization 3.0857371
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.014247 electrons x Angstroem
Tr[quadrupol] -14413.776808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.470701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28769E+00 rms(broyden)= 0.28769E+00
rms(prec ) = 0.32053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
17.4098 2.3094 2.3094 1.7680 1.7680 1.6333 1.0450 1.0450 0.8686 0.8686
0.8289 0.8289 0.5539 0.5539 0.5152 0.4274 0.1328 0.3393 0.3189 0.3189
0.2754 0.2575 0.2440 0.2371 0.2103 0.1972 0.1735 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12287517
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400127.78426581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42276827
PAW double counting = 62698.53857991 -61077.43026243
entropy T*S EENTRO = 0.00620838
eigenvalues EBANDS = -2410.75064594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34882877 eV
energy without entropy = -414.35503715 energy(sigma->0) = -414.35089823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.5594022E+00 (-0.3430760E-02)
number of electron 674.0000015 magnetization 2.3482116
augmentation part 200.0701213 magnetization 1.9763563
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.044673 electrons x Angstroem
Tr[quadrupol] -14413.171987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.475876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25674E+00 rms(broyden)= 0.25674E+00
rms(prec ) = 0.29541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
19.0667 2.1449 2.1449 2.0254 2.0254 1.4157 1.2185 1.2185 0.8629 0.8629
0.7567 0.7567 0.6387 0.6387 0.4765 0.4765 0.1328 0.3562 0.3228 0.3228
0.2729 0.2729 0.2542 0.2453 0.2102 0.1972 0.1739 0.1717 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12799812
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400103.10553468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67012266
PAW double counting = 62741.10456689 -61120.47907505
entropy T*S EENTRO = 0.00611837
eigenvalues EBANDS = -2435.75834097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90823098 eV
energy without entropy = -414.91434935 energy(sigma->0) = -414.91027044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.2783775E+00 (-0.2295025E-02)
number of electron 674.0000015 magnetization 1.5209794
augmentation part 200.1043210 magnetization 1.3947256
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.066441 electrons x Angstroem
Tr[quadrupol] -14412.830676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 3.979143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19372E+00 rms(broyden)= 0.19371E+00
rms(prec ) = 0.23198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
20.8654 2.1781 2.1781 1.9159 1.9159 1.4323 1.4323 1.3694 0.8800 0.8800
0.7851 0.7851 0.7098 0.7098 0.4826 0.4604 0.4604 0.1328 0.3258 0.3258
0.3232 0.2809 0.2610 0.2537 0.2452 0.2103 0.1972 0.1741 0.1724 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63119397
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400080.36601529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19395078
PAW double counting = 62750.80998694 -61130.45558005
entropy T*S EENTRO = 0.00510408
eigenvalues EBANDS = -2460.53116257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18660847 eV
energy without entropy = -415.19171255 energy(sigma->0) = -415.18830983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.3087000E+00 (-0.1715084E-02)
number of electron 674.0000015 magnetization 1.5394317
augmentation part 200.1356901 magnetization 1.5552507
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.097781 electrons x Angstroem
Tr[quadrupol] -14412.083930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 4.689158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15418E+00 rms(broyden)= 0.15418E+00
rms(prec ) = 0.18056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
21.7677 2.2435 2.2435 1.8406 1.8406 1.6022 1.6022 1.3753 0.8901 0.8901
0.7977 0.7977 0.7576 0.7576 0.5358 0.4917 0.4917 0.1328 0.3554 0.3220
0.3220 0.2982 0.2779 0.2563 0.2465 0.2444 0.2103 0.1972 0.1737 0.1724
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.34105842
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400057.45482938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73842264
PAW double counting = 62752.75850797 -61132.54016402
entropy T*S EENTRO = 0.00464395
eigenvalues EBANDS = -2483.86886175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49530849 eV
energy without entropy = -415.49995244 energy(sigma->0) = -415.49685648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.3466898E+00 (-0.1489344E-02)
number of electron 674.0000015 magnetization 1.7122137
augmentation part 200.1534385 magnetization 1.7167217
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.143576 electrons x Angstroem
Tr[quadrupol] -14411.494999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction 9.027198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12022E+00 rms(broyden)= 0.12021E+00
rms(prec ) = 0.14251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
21.8752 2.2452 2.2452 1.8306 1.8306 1.6242 1.6242 1.5529 0.8977 0.8977
0.8121 0.8121 0.7959 0.7959 0.5534 0.5534 0.5216 0.4528 0.1328 0.3259
0.3259 0.3366 0.2816 0.2816 0.2542 0.2474 0.2428 0.2103 0.1972 0.1737
0.1723 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.67877528
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400033.89954746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30160938
PAW double counting = 62766.98450222 -61146.86991346
entropy T*S EENTRO = 0.00375729
eigenvalues EBANDS = -2511.56709519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84199826 eV
energy without entropy = -415.84575555 energy(sigma->0) = -415.84325069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.1984247E+00 (-0.1137342E-02)
number of electron 674.0000015 magnetization 1.7575667
augmentation part 200.1590320 magnetization 1.7048867
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.187613 electrons x Angstroem
Tr[quadrupol] -14410.568544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001030 eV
added-field ion interaction 7.877581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98537E-01 rms(broyden)= 0.98536E-01
rms(prec ) = 0.11578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
21.9242 2.4639 2.4639 2.3512 1.8443 1.8443 1.1744 1.1744 1.0576 1.0576
0.8754 0.8754 0.8415 0.8415 0.5975 0.5975 0.4973 0.4973 0.1328 0.3648
0.3265 0.3265 0.2995 0.2872 0.2650 0.2575 0.2449 0.2387 0.2103 0.1972
0.1737 0.1723 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52873160
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -400012.60605698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04910505
PAW double counting = 62782.04805094 -61161.99644147
entropy T*S EENTRO = 0.00276068
eigenvalues EBANDS = -2531.59248650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04042301 eV
energy without entropy = -416.04318369 energy(sigma->0) = -416.04134324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.1356370E+00 (-0.1454059E-02)
number of electron 674.0000015 magnetization 1.7768176
augmentation part 200.1705078 magnetization 1.6832510
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.246712 electrons x Angstroem
Tr[quadrupol] -14409.681370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001781 eV
added-field ion interaction 11.831246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96628E-01 rms(broyden)= 0.96625E-01
rms(prec ) = 0.10846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
21.9736 3.3013 2.4285 2.4285 1.8542 1.8542 1.2331 1.1632 1.1632 1.0400
0.8697 0.8697 0.8247 0.8247 0.6470 0.5493 0.4968 0.4968 0.4500 0.1328
0.3291 0.3291 0.3168 0.2934 0.2728 0.2575 0.2461 0.2418 0.2103 0.1972
0.1895 0.1737 0.1724 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.48164559
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399984.44566468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84291426
PAW double counting = 62796.80390872 -61176.81802455
entropy T*S EENTRO = 0.00261920
eigenvalues EBANDS = -2563.56937224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17606003 eV
energy without entropy = -416.17867923 energy(sigma->0) = -416.17693309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) : 0.2242379E-01 (-0.1219604E-02)
number of electron 674.0000015 magnetization 1.4477145
augmentation part 200.1821159 magnetization 1.3129023
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.298737 electrons x Angstroem
Tr[quadrupol] -14408.728467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002611 eV
added-field ion interaction 13.434822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80436E-01 rms(broyden)= 0.80433E-01
rms(prec ) = 0.84657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
22.3001 4.1374 2.4394 2.4394 1.8751 1.8751 1.2349 1.2349 1.1493 1.1493
0.8613 0.8613 0.8049 0.8049 0.7001 0.6176 0.6176 0.4968 0.4968 0.1328
0.3569 0.3239 0.3239 0.3228 0.2789 0.2756 0.2530 0.2474 0.2412 0.2103
0.1972 0.1737 0.1723 0.1651 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.08439148
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399957.26905975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79875038
PAW double counting = 62805.02190427 -61185.05689694
entropy T*S EENTRO = 0.00183387
eigenvalues EBANDS = -2592.26047323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15363624 eV
energy without entropy = -416.15547011 energy(sigma->0) = -416.15424753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11634
total energy-change (2. order) :-0.6430476E-01 (-0.1211437E-02)
number of electron 674.0000015 magnetization 0.9229082
augmentation part 200.1984088 magnetization 0.8008152
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.333741 electrons x Angstroem
Tr[quadrupol] -14407.803120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003259 eV
added-field ion interaction 15.009034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69184E-01 rms(broyden)= 0.69182E-01
rms(prec ) = 0.71918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
22.5695 4.6968 2.5743 2.5743 1.8871 1.8871 1.2514 1.2514 1.2887 1.2887
0.8425 0.8425 0.8047 0.8047 0.8561 0.6311 0.6311 0.4947 0.4947 0.4422
0.1328 0.3412 0.3262 0.3262 0.3151 0.2808 0.2709 0.2543 0.2465 0.2410
0.2103 0.1972 0.1738 0.1723 0.1648 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.65795590
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399930.21540818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67487183
PAW double counting = 62796.70271427 -61176.65521067
entropy T*S EENTRO = 0.00161469
eigenvalues EBANDS = -2620.91039251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21794099 eV
energy without entropy = -416.21955569 energy(sigma->0) = -416.21847922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11556
total energy-change (2. order) :-0.1840534E+00 (-0.1147173E-02)
number of electron 674.0000015 magnetization 0.7021364
augmentation part 200.2067634 magnetization 0.6266249
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.340399 electrons x Angstroem
Tr[quadrupol] -14407.032366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003390 eV
added-field ion interaction 14.292820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60223E-01 rms(broyden)= 0.60222E-01
rms(prec ) = 0.71013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
22.6660 5.5055 2.6506 2.6506 1.8897 1.8897 1.6354 1.2933 1.2403 1.2403
0.9271 0.8461 0.8461 0.8082 0.8082 0.6352 0.6352 0.5725 0.4950 0.4950
0.1328 0.3877 0.3258 0.3258 0.3301 0.3041 0.2772 0.2754 0.2535 0.2468
0.2406 0.2103 0.1972 0.1738 0.1723 0.1648 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.94161015
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399910.01302991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45653075
PAW double counting = 62781.92624089 -61161.73366880
entropy T*S EENTRO = 0.00236400
eigenvalues EBANDS = -2640.50795517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40199441 eV
energy without entropy = -416.40435841 energy(sigma->0) = -416.40278241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11006
total energy-change (2. order) :-0.8681524E-01 (-0.4934500E-03)
number of electron 674.0000015 magnetization 0.6700292
augmentation part 200.2004192 magnetization 0.5950048
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.337444 electrons x Angstroem
Tr[quadrupol] -14406.760669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003331 eV
added-field ion interaction 14.168753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44493E-01 rms(broyden)= 0.44493E-01
rms(prec ) = 0.50323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
22.6277 6.5282 2.5571 2.5571 2.1437 1.8882 1.8882 1.2210 1.2210 1.1458
1.1458 0.8558 0.8558 0.8007 0.8007 0.7003 0.7003 0.5887 0.5054 0.5054
0.4622 0.1328 0.3400 0.3400 0.3213 0.3213 0.2834 0.2834 0.2651 0.2542
0.2467 0.2409 0.2103 0.1972 0.1738 0.1723 0.1648 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.81760212
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399903.15324550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36013366
PAW double counting = 62784.05889034 -61163.83902366
entropy T*S EENTRO = 0.00243277
eigenvalues EBANDS = -2647.26151306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48880965 eV
energy without entropy = -416.49124243 energy(sigma->0) = -416.48962058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.7819354E-01 (-0.4432204E-03)
number of electron 674.0000015 magnetization 0.5828914
augmentation part 200.1897701 magnetization 0.4785193
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.326442 electrons x Angstroem
Tr[quadrupol] -14406.608132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003118 eV
added-field ion interaction 13.706790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38991E-01 rms(broyden)= 0.38990E-01
rms(prec ) = 0.43838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
22.6427 7.1589 2.6243 2.6243 2.4392 1.8878 1.8878 1.2247 1.2247 1.2279
1.2279 0.8540 0.8540 0.8002 0.8002 0.7157 0.7157 0.5927 0.5927 0.4986
0.4986 0.3981 0.1328 0.3420 0.3240 0.3240 0.3140 0.2791 0.2738 0.2103
0.2544 0.2544 0.2405 0.2458 0.1972 0.1738 0.1723 0.1648 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.35585279
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399900.13959877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28354210
PAW double counting = 62793.37516076 -61173.19048306
entropy T*S EENTRO = 0.00246861
eigenvalues EBANDS = -2649.77985929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56700320 eV
energy without entropy = -416.56947181 energy(sigma->0) = -416.56782607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.6210883E-01 (-0.3011233E-03)
number of electron 674.0000015 magnetization 0.3422331
augmentation part 200.1857021 magnetization 0.2401247
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.301370 electrons x Angstroem
Tr[quadrupol] -14406.619880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002657 eV
added-field ion interaction 12.654059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35781E-01 rms(broyden)= 0.35781E-01
rms(prec ) = 0.45170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
22.8222 8.2138 2.8239 2.7854 2.7854 1.8918 1.8918 1.2689 1.2689 1.2566
1.2566 0.8539 0.8539 0.8062 0.8062 0.8041 0.7192 0.7192 0.6525 0.5152
0.4940 0.4940 0.1328 0.3695 0.3407 0.3244 0.3244 0.3079 0.2810 0.2720
0.2103 0.1972 0.2533 0.2489 0.2403 0.2445 0.1738 0.1723 0.1648 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.30358206
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399901.29820236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22690644
PAW double counting = 62795.80193059 -61175.65151081
entropy T*S EENTRO = 0.00241865
eigenvalues EBANDS = -2647.54015027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62911203 eV
energy without entropy = -416.63153067 energy(sigma->0) = -416.62991824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.5877089E-01 (-0.3895591E-03)
number of electron 674.0000015 magnetization 0.2674117
augmentation part 200.1870696 magnetization 0.2106021
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.272370 electrons x Angstroem
Tr[quadrupol] -14406.751050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002170 eV
added-field ion interaction 11.436402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19796E-01 rms(broyden)= 0.19794E-01
rms(prec ) = 0.23227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
22.7701 9.3687 3.0518 2.7765 2.7765 1.8940 1.8940 1.2844 1.2844 1.3114
1.3114 0.9195 0.8586 0.8586 0.8051 0.8051 0.7285 0.7285 0.6794 0.5891
0.4950 0.4950 0.4085 0.1328 0.3522 0.3251 0.3251 0.3306 0.3037 0.2809
0.2103 0.1972 0.2713 0.2540 0.2401 0.2474 0.2445 0.1738 0.1723 0.1648
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08641183
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399904.98105457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17218478
PAW double counting = 62792.58222150 -61172.45475258
entropy T*S EENTRO = 0.00261114
eigenvalues EBANDS = -2642.62141869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68788291 eV
energy without entropy = -416.69049406 energy(sigma->0) = -416.68875329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.4822958E-01 (-0.1783837E-03)
number of electron 674.0000015 magnetization 0.2189033
augmentation part 200.1861572 magnetization 0.1742078
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.257849 electrons x Angstroem
Tr[quadrupol] -14406.766489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001945 eV
added-field ion interaction 10.826693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15265E-01 rms(broyden)= 0.15264E-01
rms(prec ) = 0.17332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
22.6652 10.5145 2.9539 2.8978 2.8978 1.8928 1.8928 1.7594 1.2703 1.2703
1.1266 1.1266 0.9446 0.8569 0.8569 0.8050 0.8050 0.6747 0.6747 0.6051
0.4986 0.4986 0.5016 0.1328 0.3799 0.3425 0.3239 0.3239 0.3154 0.2889
0.2827 0.2709 0.2103 0.1972 0.2541 0.2472 0.2400 0.2440 0.1738 0.1723
0.1648 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47692845
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399905.71678543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13065857
PAW double counting = 62792.93976774 -61172.82696958
entropy T*S EENTRO = 0.00256928
eigenvalues EBANDS = -2641.26819519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73611250 eV
energy without entropy = -416.73868178 energy(sigma->0) = -416.73696892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.5618943E-01 (-0.1304648E-03)
number of electron 674.0000015 magnetization 0.1096833
augmentation part 200.1829165 magnetization 0.0713534
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.247177 electrons x Angstroem
Tr[quadrupol] -14406.747648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001787 eV
added-field ion interaction 10.378572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19907E-01 rms(broyden)= 0.19906E-01
rms(prec ) = 0.25560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
22.7827 11.1977 3.0433 3.0433 2.7752 2.1135 1.8914 1.8914 1.2627 1.2627
1.1726 1.1726 0.9323 0.8542 0.8542 0.8059 0.8059 0.7149 0.7149 0.6013
0.6013 0.4940 0.4940 0.4424 0.1328 0.3739 0.3376 0.3250 0.3250 0.3093
0.2838 0.2788 0.2710 0.2103 0.1972 0.2537 0.2475 0.2400 0.2434 0.1738
0.1723 0.1668 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.02896519
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399905.79437793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08587404
PAW double counting = 62792.80535995 -61172.68350667
entropy T*S EENTRO = 0.00240733
eigenvalues EBANDS = -2640.76293751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79230193 eV
energy without entropy = -416.79470926 energy(sigma->0) = -416.79310437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.3668860E-01 (-0.5283569E-04)
number of electron 674.0000015 magnetization -0.0169156
augmentation part 200.1818419 magnetization -0.0346999
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.235152 electrons x Angstroem
Tr[quadrupol] -14406.813062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001618 eV
added-field ion interaction 9.873667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13285E-01 rms(broyden)= 0.13285E-01
rms(prec ) = 0.17172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
22.9761 11.5101 3.0165 3.0165 2.6793 2.6793 1.8913 1.8913 1.2678 1.2678
1.1412 1.1412 1.0965 0.8548 0.8548 0.8056 0.8056 0.8239 0.6596 0.6596
0.6178 0.5271 0.4926 0.4926 0.1328 0.3826 0.3417 0.3352 0.3240 0.3240
0.3062 0.1972 0.2103 0.2819 0.2734 0.2709 0.2537 0.2475 0.2401 0.2435
0.1738 0.1723 0.1668 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52422952
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399907.79782903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05743876
PAW double counting = 62790.14796618 -61170.01085796
entropy T*S EENTRO = 0.00245588
eigenvalues EBANDS = -2638.27830755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82899052 eV
energy without entropy = -416.83144641 energy(sigma->0) = -416.82980915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.2375294E-01 (-0.3663843E-04)
number of electron 674.0000015 magnetization -0.0525507
augmentation part 200.1815986 magnetization -0.0458085
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.223386 electrons x Angstroem
Tr[quadrupol] -14406.898811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001460 eV
added-field ion interaction 9.379617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57260E-02 rms(broyden)= 0.57252E-02
rms(prec ) = 0.64357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
23.2080 11.3551 2.8104 2.8104 2.6119 1.8411 1.8411 1.3636 1.3636 1.1578
1.1578 0.7714 0.7714 0.8181 0.8181 0.6767 0.6063 0.6063 0.6252 0.6252
0.1247 0.4088 0.3885 0.3530 0.3530 0.1648 0.1667 0.1736 0.1724 0.1974
0.2144 0.3115 0.3115 0.2977 0.2724 0.2396 0.2543 0.2435 0.2479 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03033695
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399910.25433923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04125776
PAW double counting = 62786.72053832 -61166.56467647
entropy T*S EENTRO = 0.00259954
eigenvalues EBANDS = -2635.35437402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85274347 eV
energy without entropy = -416.85534301 energy(sigma->0) = -416.85360998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9360
total energy-change (2. order) :-0.1057990E-01 (-0.1068655E-04)
number of electron 674.0000015 magnetization -0.0454912
augmentation part 200.1817027 magnetization -0.0312123
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.217872 electrons x Angstroem
Tr[quadrupol] -14406.937416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001389 eV
added-field ion interaction 9.148112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50113E-02 rms(broyden)= 0.50111E-02
rms(prec ) = 0.52811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
23.1642 11.5242 3.3742 2.5861 2.5861 1.8503 1.8503 1.3319 1.3319 1.2229
1.2229 0.7645 0.7645 0.8693 0.8693 0.7555 0.5964 0.5964 0.6274 0.6274
0.3973 0.3973 0.4098 0.1254 0.3751 0.3493 0.3214 0.3057 0.1648 0.1667
0.1736 0.1724 0.1974 0.2145 0.2899 0.2727 0.2582 0.2545 0.2396 0.2434
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.79890318
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399911.45792302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03593229
PAW double counting = 62784.68821624 -61164.51611473
entropy T*S EENTRO = 0.00265719
eigenvalues EBANDS = -2633.94090819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86332336 eV
energy without entropy = -416.86598055 energy(sigma->0) = -416.86420909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8330
total energy-change (2. order) :-0.3764697E-02 (-0.5348775E-05)
number of electron 674.0000015 magnetization -0.0382122
augmentation part 200.1813995 magnetization -0.0243610
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.214523 electrons x Angstroem
Tr[quadrupol] -14406.960948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001346 eV
added-field ion interaction 9.007498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40106E-02 rms(broyden)= 0.40104E-02
rms(prec ) = 0.47710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
23.1806 11.7932 3.7528 2.5744 2.5744 1.8420 1.8420 1.3586 1.3586 1.4659
1.1113 1.1113 0.7653 0.7653 0.8244 0.8244 0.6474 0.6453 0.6453 0.5964
0.5964 0.1189 0.4099 0.4099 0.3675 0.3534 0.3304 0.3121 0.3053 0.1667
0.1648 0.1736 0.1723 0.1974 0.2143 0.2792 0.2713 0.2545 0.2490 0.2396
0.2466 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.65833167
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399912.34127023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03576777
PAW double counting = 62785.02064437 -61164.84848465
entropy T*S EENTRO = 0.00265265
eigenvalues EBANDS = -2632.92064331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86708806 eV
energy without entropy = -416.86974071 energy(sigma->0) = -416.86797228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8264
total energy-change (2. order) :-0.3833704E-02 (-0.5627807E-05)
number of electron 674.0000015 magnetization -0.0341818
augmentation part 200.1812877 magnetization -0.0211335
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.211278 electrons x Angstroem
Tr[quadrupol] -14406.981585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001306 eV
added-field ion interaction 8.871222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28078E-02 rms(broyden)= 0.28076E-02
rms(prec ) = 0.34328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
23.1861 11.9521 3.9108 2.7276 2.4831 1.8291 1.8291 1.8245 1.3714 1.3714
1.1020 1.1020 0.8891 0.8891 0.7668 0.7668 0.7244 0.6471 0.6471 0.5914
0.5914 0.5044 0.1187 0.4268 0.4010 0.3582 0.3546 0.1667 0.1648 0.1736
0.1724 0.1974 0.3217 0.3134 0.3034 0.2145 0.2753 0.2714 0.2546 0.2480
0.2441 0.2415 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.52209658
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399913.15203954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03448484
PAW double counting = 62785.39926953 -61165.22668738
entropy T*S EENTRO = 0.00265327
eigenvalues EBANDS = -2631.97661273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87092176 eV
energy without entropy = -416.87357503 energy(sigma->0) = -416.87180619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7416
total energy-change (2. order) :-0.1559225E-02 (-0.2299915E-05)
number of electron 674.0000015 magnetization -0.0210781
augmentation part 200.1812289 magnetization -0.0095762
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.210280 electrons x Angstroem
Tr[quadrupol] -14406.955765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001294 eV
added-field ion interaction 8.201934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17572E-02 rms(broyden)= 0.17570E-02
rms(prec ) = 0.18356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
23.1663 12.0244 4.1664 2.6510 2.5379 1.8505 1.8505 2.0020 1.4001 1.4001
1.2319 1.2319 0.7639 0.7639 0.8570 0.8570 0.8462 0.5986 0.5986 0.6582
0.6582 0.5970 0.1227 0.4263 0.4061 0.3663 0.3504 0.1648 0.1667 0.1736
0.1724 0.1974 0.3295 0.3228 0.2145 0.3077 0.2972 0.2755 0.2706 0.2547
0.2481 0.2442 0.2417 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.85282064
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399913.46496053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03389970
PAW double counting = 62785.58265258 -61165.40960361
entropy T*S EENTRO = 0.00266354
eigenvalues EBANDS = -2630.99586697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87248099 eV
energy without entropy = -416.87514453 energy(sigma->0) = -416.87336883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7038
total energy-change (2. order) :-0.8937178E-03 (-0.1689867E-05)
number of electron 674.0000015 magnetization -0.0164843
augmentation part 200.1808792 magnetization -0.0090900
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.209526 electrons x Angstroem
Tr[quadrupol] -14406.992144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001284 eV
added-field ion interaction 8.797663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11124E-02 rms(broyden)= 0.11121E-02
rms(prec ) = 0.11546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
21.2667 11.6735 3.2348 2.1417 2.1203 2.1203 1.6918 1.6918 1.2779 1.2779
0.8708 0.8708 0.8830 0.8830 0.8167 0.8167 0.6548 0.6225 0.5855 0.5855
0.4184 0.1288 0.3884 0.3538 0.3507 0.1975 0.1648 0.1667 0.1722 0.1726
0.3177 0.3013 0.3013 0.2752 0.2701 0.2588 0.2364 0.2471 0.2446 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.44855846
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399913.83316172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03485540
PAW double counting = 62785.82611794 -61165.65283302
entropy T*S EENTRO = 0.00266894
eigenvalues EBANDS = -2631.22549437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87337471 eV
energy without entropy = -416.87604364 energy(sigma->0) = -416.87426435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6159
total energy-change (2. order) :-0.1121695E-03 (-0.5039515E-06)
number of electron 674.0000015 magnetization -0.0101872
augmentation part 200.1807607 magnetization -0.0042970
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.208958 electrons x Angstroem
Tr[quadrupol] -14407.059648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001277 eV
added-field ion interaction 10.020715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89930E-03 rms(broyden)= 0.89897E-03
rms(prec ) = 0.95277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
21.3181 11.7673 3.3296 2.3031 2.3031 2.0953 1.7622 1.7622 1.3765 1.3765
0.8758 0.8758 1.0077 0.9020 0.9020 0.7521 0.6279 0.6279 0.6573 0.6177
0.4329 0.4064 0.1293 0.3826 0.3527 0.1975 0.1648 0.1667 0.1722 0.1726
0.3307 0.3162 0.3029 0.3014 0.2753 0.2701 0.2568 0.2364 0.2472 0.2448
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.67161828
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.08160190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03571614
PAW double counting = 62785.93797347 -61165.76589120
entropy T*S EENTRO = 0.00265968
eigenvalues EBANDS = -2632.19987502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87348688 eV
energy without entropy = -416.87614656 energy(sigma->0) = -416.87437344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5512
total energy-change (2. order) :-0.1488059E-03 (-0.5661455E-06)
number of electron 674.0000015 magnetization -0.0070158
augmentation part 200.1808314 magnetization -0.0031891
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.208891 electrons x Angstroem
Tr[quadrupol] -14407.150315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001277 eV
added-field ion interaction 11.887266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61561E-03 rms(broyden)= 0.61515E-03
rms(prec ) = 0.64738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
21.3568 11.8271 3.4699 2.4511 2.4511 2.1323 1.7121 1.7121 1.3953 1.3953
1.1974 0.8667 0.8667 0.9397 0.9397 0.7576 0.6727 0.6370 0.6370 0.6178
0.5438 0.4314 0.1289 0.3837 0.3589 0.3529 0.1975 0.1648 0.1666 0.1722
0.1726 0.3212 0.3084 0.3021 0.3014 0.2750 0.2701 0.2564 0.2363 0.2472
0.2447 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.53816988
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.11732220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03577928
PAW double counting = 62785.95935446 -61165.78813117
entropy T*S EENTRO = 0.00265942
eigenvalues EBANDS = -2634.03005903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87363568 eV
energy without entropy = -416.87629510 energy(sigma->0) = -416.87452216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4577
total energy-change (2. order) :-0.5605477E-04 (-0.2178642E-06)
number of electron 674.0000015 magnetization -0.0069011
augmentation part 200.1808411 magnetization -0.0040197
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.208877 electrons x Angstroem
Tr[quadrupol] -14407.211314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001276 eV
added-field ion interaction 13.132895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47994E-03 rms(broyden)= 0.47937E-03
rms(prec ) = 0.50176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
21.3689 11.8451 3.5957 2.5084 2.5084 2.1809 1.6947 1.6947 1.5155 1.5155
1.2437 0.8657 0.8657 0.9599 0.9599 0.7674 0.7120 0.6442 0.6442 0.6173
0.5788 0.4424 0.1294 0.3923 0.3840 0.3528 0.1666 0.1648 0.1726 0.1722
0.1975 0.3358 0.3196 0.3018 0.3011 0.2711 0.2711 0.2741 0.2567 0.2339
0.2474 0.2449 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.78379835
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.13800955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03586317
PAW double counting = 62785.98342741 -61165.81262312
entropy T*S EENTRO = 0.00266189
eigenvalues EBANDS = -2635.25472355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87369174 eV
energy without entropy = -416.87635363 energy(sigma->0) = -416.87457903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4001
total energy-change (2. order) :-0.7927082E-04 (-0.1517292E-06)
number of electron 674.0000015 magnetization -0.0057689
augmentation part 200.1808769 magnetization -0.0030803
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.209046 electrons x Angstroem
Tr[quadrupol] -14407.239822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001278 eV
added-field ion interaction 13.767261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48046E-03 rms(broyden)= 0.47988E-03
rms(prec ) = 0.55290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
21.4090 11.8446 3.6552 2.6339 2.6339 2.1940 1.6462 1.6462 1.7289 1.4410
1.1952 1.0363 1.0363 0.8608 0.8608 0.8654 0.6890 0.6698 0.6698 0.6059
0.6059 0.6135 0.4467 0.1216 0.3834 0.3834 0.3529 0.1666 0.1648 0.1723
0.1726 0.1976 0.3331 0.3191 0.3020 0.3011 0.2744 0.2710 0.2312 0.2570
0.2504 0.2465 0.2435 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.41816261
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.13715834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03580147
PAW double counting = 62785.96638882 -61165.79593125
entropy T*S EENTRO = 0.00266179
eigenvalues EBANDS = -2635.88960978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87377101 eV
energy without entropy = -416.87643280 energy(sigma->0) = -416.87465827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) :-0.5145180E-04 (-0.9637956E-07)
number of electron 674.0000015 magnetization -0.0055886
augmentation part 200.1808676 magnetization -0.0033587
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.209274 electrons x Angstroem
Tr[quadrupol] -14407.235811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001281 eV
added-field ion interaction 13.782223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40290E-03 rms(broyden)= 0.40222E-03
rms(prec ) = 0.46159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
11.8795 9.2174 2.6374 2.6374 2.5658 1.4313 1.4313 1.8669 1.8669 1.5745
0.8574 0.8574 1.0722 0.9725 0.9039 0.6997 0.6997 0.6586 0.5710 0.5710
0.4405 0.1330 0.3930 0.3700 0.3501 0.1723 0.1723 0.1648 0.1664 0.3303
0.3077 0.3077 0.2994 0.2747 0.2689 0.2300 0.2399 0.2438 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.43312211
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.12665431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03580763
PAW double counting = 62785.96154833 -61165.79118574
entropy T*S EENTRO = 0.00266137
eigenvalues EBANDS = -2635.91503552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87382246 eV
energy without entropy = -416.87648383 energy(sigma->0) = -416.87470958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3283
total energy-change (2. order) :-0.7008414E-04 (-0.5122798E-07)
number of electron 674.0000015 magnetization -0.0042921
augmentation part 200.1808465 magnetization -0.0022817
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.209373 electrons x Angstroem
Tr[quadrupol] -14407.263080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction 14.413440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31819E-03 rms(broyden)= 0.31732E-03
rms(prec ) = 0.33390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
11.8900 9.2085 2.7793 2.7793 2.5087 2.0697 1.4687 1.4687 1.8406 1.7557
0.8649 0.8649 1.0726 1.0726 0.9047 0.7754 0.6496 0.6496 0.5704 0.5704
0.5748 0.1155 0.3966 0.3966 0.1726 0.1726 0.1648 0.1662 0.3502 0.3584
0.3182 0.3089 0.3089 0.2980 0.2746 0.2688 0.2301 0.2398 0.2434 0.2472
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.06433757
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.09861913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03573412
PAW double counting = 62785.93165793 -61165.76109768
entropy T*S EENTRO = 0.00266181
eigenvalues EBANDS = -2636.57448084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87389254 eV
energy without entropy = -416.87655436 energy(sigma->0) = -416.87477982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3567
total energy-change (2. order) :-0.6853345E-04 (-0.6552512E-07)
number of electron 674.0000015 magnetization -0.0021182
augmentation part 200.1808043 magnetization -0.0005060
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.209397 electrons x Angstroem
Tr[quadrupol] -14407.291962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001283 eV
added-field ion interaction 15.039865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26505E-03 rms(broyden)= 0.26403E-03
rms(prec ) = 0.28958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
11.8881 9.2113 3.0873 3.0873 2.5255 2.1780 1.3963 1.3963 1.7922 1.7922
1.2209 1.0555 0.8380 0.8380 0.9092 0.8243 0.7420 0.7420 0.5937 0.5937
0.5806 0.4295 0.1137 0.3932 0.3775 0.3557 0.1728 0.1724 0.1648 0.1662
0.3228 0.3082 0.3082 0.2993 0.2256 0.2765 0.2705 0.2705 0.2400 0.2434
0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.69076287
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.10846472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03577388
PAW double counting = 62785.92457456 -61165.75391484
entropy T*S EENTRO = 0.00265858
eigenvalues EBANDS = -2637.19126507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87396108 eV
energy without entropy = -416.87661965 energy(sigma->0) = -416.87484727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3449
total energy-change (2. order) :-0.5012078E-04 (-0.6174331E-07)
number of electron 674.0000015 magnetization -0.0011279
augmentation part 200.1807566 magnetization -0.0001225
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.209464 electrons x Angstroem
Tr[quadrupol] -14407.289454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001284 eV
added-field ion interaction 15.044705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15882E-03 rms(broyden)= 0.15711E-03
rms(prec ) = 0.16372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
11.8876 9.2346 4.0535 3.0276 2.3902 2.3372 1.3698 1.3698 1.7274 1.7274
1.0986 1.0986 1.1035 0.8156 0.8156 0.9130 0.7657 0.7657 0.5834 0.5834
0.5886 0.5401 0.1131 0.3920 0.3920 0.1648 0.1661 0.1728 0.1723 0.3685
0.3562 0.2112 0.3237 0.3086 0.3086 0.2990 0.2751 0.2686 0.2564 0.2404
0.2438 0.2471 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.69560200
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.13296476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03589666
PAW double counting = 62785.93650409 -61165.76588619
entropy T*S EENTRO = 0.00265930
eigenvalues EBANDS = -2637.17173597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87401120 eV
energy without entropy = -416.87667049 energy(sigma->0) = -416.87489763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2695
total energy-change (2. order) :-0.4075648E-04 (-0.2023088E-07)
number of electron 674.0000015 magnetization -0.0006360
augmentation part 200.1807458 magnetization 0.0000506
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.209544 electrons x Angstroem
Tr[quadrupol] -14407.287428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction 15.050430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12076E-03 rms(broyden)= 0.11850E-03
rms(prec ) = 0.12449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
11.8908 9.1097 5.1795 3.0632 2.3225 2.3225 1.3078 1.3078 1.6753 1.6753
1.4757 1.4757 1.0778 0.8118 0.8118 0.9142 0.7954 0.6727 0.6582 0.5889
0.5889 0.5786 0.5216 0.1124 0.3853 0.3853 0.1648 0.1660 0.1723 0.1728
0.1947 0.3549 0.3401 0.3173 0.3097 0.2998 0.2810 0.2751 0.2681 0.2366
0.2544 0.2420 0.2474 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.70132564
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.13562441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03590906
PAW double counting = 62785.93128418 -61165.76070590
entropy T*S EENTRO = 0.00265966
eigenvalues EBANDS = -2637.17481385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87405195 eV
energy without entropy = -416.87671162 energy(sigma->0) = -416.87493851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2705
total energy-change (2. order) :-0.5123847E-04 (-0.2175207E-07)
number of electron 674.0000015 magnetization -0.0004958
augmentation part 200.1807511 magnetization -0.0000671
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.209646 electrons x Angstroem
Tr[quadrupol] -14407.284927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001286 eV
added-field ion interaction 15.057772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99129E-04 rms(broyden)= 0.96361E-04
rms(prec ) = 0.10689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
11.7642 6.6759 6.6759 2.7062 2.3438 2.3438 1.9076 1.4089 1.4089 1.3259
0.8501 0.8501 0.9049 0.8213 0.7557 0.7557 0.6489 0.6489 0.5261 0.5261
0.5620 0.4264 0.1137 0.4030 0.3537 0.3431 0.1726 0.1647 0.1658 0.1881
0.3222 0.3084 0.2979 0.2739 0.2673 0.2342 0.2579 0.2512 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.70866600
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.12812536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03585908
PAW double counting = 62785.92860234 -61165.75816349
entropy T*S EENTRO = 0.00265798
eigenvalues EBANDS = -2637.18951342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87410319 eV
energy without entropy = -416.87676118 energy(sigma->0) = -416.87498919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3059
total energy-change (2. order) :-0.5367128E-04 (-0.3956910E-07)
number of electron 674.0000015 magnetization -0.0010164
augmentation part 200.1807470 magnetization -0.0007452
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.209718 electrons x Angstroem
Tr[quadrupol] -14407.250483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction 14.437235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66191E-04 rms(broyden)= 0.61968E-04
rms(prec ) = 0.68493E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
11.8347 7.0005 7.0005 2.8578 2.5484 2.4038 2.1835 1.4234 1.4234 1.2780
0.8508 0.8508 0.9391 0.9391 0.8175 0.7620 0.6604 0.6604 0.5311 0.5311
0.5873 0.5111 0.4274 0.1176 0.3977 0.3436 0.3544 0.1725 0.1647 0.1658
0.1825 0.3229 0.3085 0.2979 0.2738 0.2665 0.2309 0.2555 0.2491 0.2432
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.08812813
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.12187060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03581565
PAW double counting = 62785.91925258 -61165.74883497
entropy T*S EENTRO = 0.00265921
eigenvalues EBANDS = -2636.57522053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87415686 eV
energy without entropy = -416.87681607 energy(sigma->0) = -416.87504327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.3270513E-04 (-0.2553626E-07)
number of electron 674.0000015 magnetization -0.0007085
augmentation part 200.1807514 magnetization -0.0004033
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.209777 electrons x Angstroem
Tr[quadrupol] -14407.027035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction 10.059982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64462E-04 rms(broyden)= 0.60122E-04
rms(prec ) = 0.63523E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
11.8546 7.5213 7.5213 3.4652 2.6476 2.3770 2.1527 1.4240 1.4240 1.2786
1.2786 0.8648 0.8648 0.9390 0.8167 0.7451 0.7451 0.5244 0.5244 0.6292
0.6292 0.5896 0.1167 0.4308 0.4029 0.1647 0.1658 0.1725 0.1797 0.3552
0.3438 0.3253 0.3084 0.3009 0.3009 0.2279 0.2733 0.2678 0.2550 0.2432
0.2432 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71087527
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.11820691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03577276
PAW double counting = 62785.92131987 -61165.75094981
entropy T*S EENTRO = 0.00265851
eigenvalues EBANDS = -2632.20157294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87418957 eV
energy without entropy = -416.87684808 energy(sigma->0) = -416.87507574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.1528128E-04 (-0.1916494E-07)
number of electron 674.0000015 magnetization -0.0008280
augmentation part 200.1807408 magnetization -0.0006354
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.209705 electrons x Angstroem
Tr[quadrupol] -14406.962764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction 8.805182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77037E-04 rms(broyden)= 0.73441E-04
rms(prec ) = 0.10485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
11.9063 8.5836 7.5554 3.5802 2.6481 2.3618 2.1414 1.6153 1.3666 1.2723
1.2723 0.8633 0.8633 0.9354 0.8576 0.7348 0.7348 0.7034 0.6407 0.6196
0.5127 0.5127 0.4591 0.1014 0.4129 0.4020 0.1648 0.1657 0.1725 0.1787
0.3550 0.3439 0.3240 0.3082 0.2993 0.2239 0.2853 0.2716 0.2666 0.2419
0.2517 0.2517 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.45607560
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.11738341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03577950
PAW double counting = 62785.92895563 -61165.75858507
entropy T*S EENTRO = 0.00265847
eigenvalues EBANDS = -2630.94761925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87420485 eV
energy without entropy = -416.87686332 energy(sigma->0) = -416.87509101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2260
total energy-change (2. order) :-0.4594403E-05 (-0.6124050E-08)
number of electron 674.0000015 magnetization -0.0008280
augmentation part 200.1807408 magnetization -0.0006354
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.209663 electrons x Angstroem
Tr[quadrupol] -14406.930896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001286 eV
added-field ion interaction 8.177870 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82876389
Ewald energy TEWEN = 350087.57528036
-Hartree energ DENC = -399914.11818352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03577841
PAW double counting = 62785.93046635 -61165.76010643
entropy T*S EENTRO = 0.00265856
eigenvalues EBANDS = -2630.31950038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87420945 eV
energy without entropy = -416.87686800 energy(sigma->0) = -416.87509563
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0111 2 -74.0097 3 -74.0117 4 -74.0081 5 -74.0069
6 -73.9906 7 -74.0087 8 -74.0065 9 -73.9918 10 -74.0073
11 -74.0091 12 -74.0080 13 -73.9913 14 -74.0060 15 -74.0065
16 -73.9919 17 -74.5111 18 -74.5036 19 -74.5106 20 -74.4935
21 -74.5094 22 -74.4944 23 -74.5051 24 -74.4745 25 -74.5103
26 -74.5127 27 -74.4960 28 -74.4819 29 -74.5255 30 -74.5204
31 -74.4777 32 -74.5215 33 -74.4724 34 -74.4634 35 -74.4847
36 -74.4764 37 -74.4743 38 -74.4794 39 -74.4800 40 -74.4742
41 -74.4745 42 -74.4838 43 -74.4809 44 -74.4797 45 -74.4782
46 -74.4836 47 -74.4804 48 -74.4720 49 -74.0216 50 -73.9512
51 -74.2893 52 -73.9585 53 -73.9539 54 -73.9731 55 -73.9480
56 -73.9884 57 -73.9522 58 -73.9534 59 -73.9688 60 -73.9824
61 -73.9822 62 -73.9668 63 -73.9892 64 -73.9817 65 -41.5472
66 -41.2687 67 -40.0080 68 -40.8191 69 -78.2163 70 -77.3471
71 -75.7558 72 -76.2205 73 -94.1248
E-fermi : -0.3133 XC(G=0): -5.1553 alpha+bet : -5.3717
Fermi energy: -0.3133289642
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5625 1.00000
2 -22.7445 1.00000
3 -21.6653 1.00000
4 -20.7998 1.00000
5 -10.3367 1.00000
6 -10.1958 1.00000
7 -9.9400 1.00000
8 -9.6586 1.00000
9 -8.5930 1.00000
10 -8.1118 1.00000
11 -8.1064 1.00000
12 -8.1042 1.00000
13 -8.0997 1.00000
14 -8.0940 1.00000
15 -8.0921 1.00000
16 -7.8689 1.00000
17 -7.4643 1.00000
18 -7.4088 1.00000
19 -7.2092 1.00000
20 -7.1703 1.00000
21 -7.1661 1.00000
22 -7.1261 1.00000
23 -7.0282 1.00000
24 -7.0265 1.00000
25 -7.0252 1.00000
26 -7.0214 1.00000
27 -7.0202 1.00000
28 -7.0179 1.00000
29 -7.0164 1.00000
30 -7.0141 1.00000
31 -6.8824 1.00000
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35 -6.3931 1.00000
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74 -5.4383 1.00000
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226 -2.5551 1.00000
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231 -2.5308 1.00000
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233 -2.4465 1.00000
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236 -2.3730 1.00000
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238 -2.3631 1.00000
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241 -2.3505 1.00000
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244 -2.2545 1.00000
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250 -1.9861 1.00000
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254 -1.9129 1.00000
255 -1.8993 1.00000
256 -1.8932 1.00000
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258 -1.8717 1.00000
259 -1.8671 1.00000
260 -1.8653 1.00000
261 -1.8641 1.00000
262 -1.8321 1.00000
263 -1.8317 1.00000
264 -1.8283 1.00000
265 -1.8264 1.00000
266 -1.8254 1.00000
267 -1.8198 1.00000
268 -1.6896 1.00000
269 -1.6808 1.00000
270 -1.6786 1.00000
271 -1.6647 1.00000
272 -1.6597 1.00000
273 -1.6474 1.00000
274 -1.6452 1.00000
275 -1.5992 1.00000
276 -1.5871 1.00000
277 -1.5827 1.00000
278 -1.5792 1.00000
279 -1.5588 1.00000
280 -1.5422 1.00000
281 -1.5390 1.00000
282 -1.5326 1.00000
283 -1.5272 1.00000
284 -1.5245 1.00000
285 -1.5237 1.00000
286 -1.5179 1.00000
287 -1.3972 1.00000
288 -1.3966 1.00000
289 -1.3840 1.00000
290 -1.3815 1.00000
291 -1.3774 1.00000
292 -1.3749 1.00000
293 -1.3450 1.00000
294 -1.2868 1.00000
295 -1.2774 1.00000
296 -1.2718 1.00000
297 -1.2607 1.00000
298 -1.0877 1.00000
299 -1.0828 1.00000
300 -1.0517 1.00000
301 -0.8844 1.00000
302 -0.8751 1.00000
303 -0.8540 1.00000
304 -0.8475 1.00000
305 -0.8446 1.00000
306 -0.8411 1.00000
307 -0.8011 1.00000
308 -0.7991 1.00000
309 -0.7591 1.00000
310 -0.6610 1.00000
311 -0.6536 1.00000
312 -0.6508 1.00000
313 -0.6451 1.00000
314 -0.6427 1.00000
315 -0.5786 1.00000
316 -0.5514 1.00000
317 -0.5422 1.00000
318 -0.4773 1.00002
319 -0.4522 1.00031
320 -0.4501 1.00038
321 -0.4425 1.00079
322 -0.3458 0.94064
323 -0.3358 0.84070
324 -0.2906 0.15621
325 -0.2878 0.12409
326 -0.2738 0.01228
327 -0.2724 0.00529
328 -0.2707 -0.00221
329 -0.2685 -0.01082
330 -0.2679 -0.01278
331 -0.2647 -0.02207
332 -0.2624 -0.02687
333 -0.2614 -0.02863
334 -0.2604 -0.03021
335 -0.2425 -0.03112
336 -0.2249 -0.01567
337 -0.2220 -0.01341
338 -0.2194 -0.01163
339 -0.0728 -0.00000
340 -0.0693 -0.00000
341 -0.0572 -0.00000
342 -0.0489 -0.00000
343 -0.0467 -0.00000
344 -0.0440 -0.00000
345 -0.0402 -0.00000
346 -0.0399 -0.00000
347 -0.0208 -0.00000
348 -0.0193 -0.00000
349 -0.0153 -0.00000
350 -0.0113 -0.00000
351 -0.0089 -0.00000
352 -0.0062 -0.00000
353 0.1260 -0.00000
354 0.2453 -0.00000
355 0.2474 -0.00000
356 0.2506 -0.00000
357 0.2743 -0.00000
358 0.2765 -0.00000
359 0.2880 -0.00000
360 0.3911 -0.00000
361 0.6238 -0.00000
362 0.6280 -0.00000
363 0.6817 -0.00000
364 1.7378 0.00000
365 1.7386 0.00000
366 1.7403 0.00000
367 1.7427 0.00000
368 1.7438 0.00000
369 1.7446 0.00000
370 1.9709 0.00000
371 2.0245 0.00000
372 2.0549 0.00000
373 2.0631 0.00000
374 2.0766 0.00000
375 2.0799 0.00000
376 2.0892 0.00000
377 2.0938 0.00000
378 2.2207 0.00000
379 2.2552 0.00000
380 2.2595 0.00000
381 2.2693 0.00000
382 2.2762 0.00000
383 2.2819 0.00000
384 2.3132 0.00000
385 2.4084 0.00000
386 2.4135 0.00000
387 2.4498 0.00000
388 2.7186 0.00000
389 2.7579 0.00000
390 2.7657 0.00000
391 2.7708 0.00000
392 3.3630 0.00000
393 3.3886 0.00000
394 3.3938 0.00000
395 3.4007 0.00000
396 3.4168 0.00000
397 3.5025 0.00000
398 4.1084 0.00000
399 4.1829 0.00000
400 4.2675 0.00000
401 4.3711 0.00000
402 4.3972 0.00000
403 4.4635 0.00000
404 4.6474 0.00000
405 5.1563 0.00000
406 5.2109 0.00000
407 5.2173 0.00000
408 5.2409 0.00000
409 5.2670 0.00000
410 5.2747 0.00000
411 5.3354 0.00000
412 5.3822 0.00000
413 5.4782 0.00000
414 5.6299 0.00000
415 5.6472 0.00000
416 5.7174 0.00000
417 5.7476 0.00000
418 5.7783 0.00000
419 5.7999 0.00000
420 5.9214 0.00000
421 5.9647 0.00000
422 6.0559 0.00000
423 6.1042 0.00000
424 6.2134 0.00000
425 6.2510 0.00000
426 6.3000 0.00000
427 6.3275 0.00000
428 6.3769 0.00000
429 6.4133 0.00000
430 6.6119 0.00000
431 6.6990 0.00000
432 6.7947 0.00000
433 6.8074 0.00000
434 6.8610 0.00000
435 6.8960 0.00000
436 6.9318 0.00000
437 7.0438 0.00000
438 7.0603 0.00000
439 7.0744 0.00000
440 7.0872 0.00000
441 7.1922 0.00000
442 7.2156 0.00000
443 7.3029 0.00000
444 7.3443 0.00000
445 7.3911 0.00000
446 7.4170 0.00000
447 7.4709 0.00000
448 7.5079 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5624 1.00000
2 -22.7443 1.00000
3 -21.6651 1.00000
4 -20.7997 1.00000
5 -10.3363 1.00000
6 -10.1956 1.00000
7 -9.6979 1.00000
8 -9.6573 1.00000
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10 -8.4092 1.00000
11 -8.4064 1.00000
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14 -7.7080 1.00000
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24 -6.9991 1.00000
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26 -6.9345 1.00000
27 -6.8401 1.00000
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29 -6.8022 1.00000
30 -6.7752 1.00000
31 -6.7687 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) -37.67812
E6 (eV) : -19.9075
E8 (eV) : -17.7707
% 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 385658.02164384871.75732************ -224.15061 369.82574 158.70282
Hartree395797.78467395191.45000************ -81.44054 235.15713 190.75684
E(xc) -2992.23540 -2993.01716 -3011.51472 -0.53581 0.47649 -0.17345
Local ************************799342.26208 275.19028 -595.46679 -361.71857
n-local 312.43217 311.77943 249.82426 -1.04340 1.20051 -1.19754
augment 3336.37475 3337.55987 3448.92770 1.35102 -0.90793 0.67692
Kinetic 9861.75921 9868.66371 10172.43290 28.98041 -8.06766 12.73802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64715 -39.58242 -26.56803 -0.00078 -0.01929 -0.03449
-------------------------------------------------------------------------------------
Total -60.72360 -59.17851 11.44642 -1.64944 2.19818 -0.24944
in kB -31.45828 -30.65784 5.92990 -0.85451 1.13878 -0.12922
external pressure = -18.73 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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-.576E+01 -.115E+02 -.751E+03 0.574E+01 0.115E+02 0.751E+03 0.169E-01 -.813E-02 0.385E+00 -.834E-04 0.959E-05 -.378E-02
-.381E+01 0.358E+01 -.778E+03 0.385E+01 -.361E+01 0.778E+03 -.354E-01 0.295E-01 0.515E+00 0.115E-03 -.136E-04 -.353E-02
-.520E+01 -.807E+01 -.784E+03 0.520E+01 0.805E+01 0.783E+03 -.999E-02 0.239E-01 0.434E+00 0.575E-04 0.686E-04 -.361E-02
0.161E+01 0.100E+01 -.783E+03 -.165E+01 -.964E+00 0.783E+03 0.336E-01 -.341E-01 0.504E+00 0.159E-03 -.476E-05 -.358E-02
0.108E+01 -.125E+02 -.774E+03 -.114E+01 0.126E+02 0.773E+03 0.616E-01 -.117E-01 0.530E+00 -.420E-04 -.855E-04 -.368E-02
-.398E+01 0.391E+01 -.792E+03 0.397E+01 -.392E+01 0.791E+03 0.139E-01 0.114E-01 0.360E+00 -.134E-03 -.134E-03 -.357E-02
-.375E+02 0.202E+02 -.243E+04 0.380E+02 -.203E+02 0.243E+04 -.501E+00 0.711E-01 0.735E+00 0.413E-04 -.256E-04 -.118E-02
0.447E+01 0.770E+02 -.256E+04 -.428E+01 -.773E+02 0.256E+04 -.206E+00 0.364E+00 0.975E+00 0.233E-05 -.183E-03 -.128E-02
0.578E+02 0.192E+02 -.244E+04 -.579E+02 -.193E+02 0.244E+04 0.117E+00 0.108E+00 0.194E+01 -.457E-04 -.577E-04 -.113E-02
-.311E+02 0.518E+02 -.260E+04 0.311E+02 -.519E+02 0.260E+04 -.205E-02 0.240E-01 0.698E+00 -.816E-04 -.934E-04 -.116E-02
0.103E+02 -.805E+02 -.253E+04 -.101E+02 0.809E+02 0.253E+04 -.189E+00 -.421E+00 0.803E+00 0.333E-04 0.826E-04 -.119E-02
0.486E+01 -.212E+02 -.263E+04 -.488E+01 0.212E+02 0.263E+04 0.172E-01 0.163E-01 0.920E+00 -.606E-04 0.472E-06 -.121E-02
0.420E+02 -.469E+02 -.259E+04 -.421E+02 0.471E+02 0.259E+04 0.146E+00 -.255E+00 0.727E+00 -.797E-04 0.904E-04 -.123E-02
0.152E+01 0.116E+02 -.263E+04 -.151E+01 -.116E+02 0.263E+04 -.829E-02 0.229E-01 0.938E+00 -.751E-04 0.360E-04 -.130E-02
0.317E+02 0.402E+02 -.260E+04 -.319E+02 -.405E+02 0.260E+04 0.208E+00 0.383E+00 0.119E+01 0.393E-04 -.852E-04 -.126E-02
0.352E+02 0.672E+01 -.260E+04 -.356E+02 -.670E+01 0.259E+04 0.398E+00 -.193E-01 0.105E+01 -.166E-04 -.775E-05 -.116E-02
-.610E+01 0.164E+02 -.263E+04 0.609E+01 -.164E+02 0.263E+04 0.861E-03 -.682E-02 0.970E+00 0.417E-04 -.141E-04 -.114E-02
-.516E+02 0.992E+01 -.258E+04 0.517E+02 -.991E+01 0.258E+04 -.666E-01 -.583E-02 0.827E+00 0.261E-04 0.301E-04 -.104E-02
-.553E+01 0.246E+01 -.263E+04 0.553E+01 -.253E+01 0.263E+04 -.316E-02 0.688E-01 0.978E+00 0.672E-04 0.435E-04 -.123E-02
-.430E+02 -.547E+02 -.257E+04 0.430E+02 0.547E+02 0.257E+04 -.112E-01 0.149E-01 0.575E+00 0.453E-04 0.767E-04 -.108E-02
-.774E+00 -.311E+02 -.262E+04 0.800E+00 0.311E+02 0.262E+04 -.249E-01 0.284E-01 0.943E+00 0.684E-04 0.131E-04 -.116E-02
-.106E+02 -.204E+02 -.262E+04 0.106E+02 0.204E+02 0.262E+04 0.376E-01 -.103E-02 0.973E+00 0.274E-05 0.103E-03 -.115E-02
-.436E+02 0.918E+02 -.266E+03 0.474E+02 -.993E+02 0.264E+03 -.359E+01 0.716E+01 0.200E+01 0.107E-04 0.129E-04 0.123E-03
-.439E+02 -.639E+02 -.243E+03 0.475E+02 0.697E+02 0.237E+03 -.343E+01 -.544E+01 0.474E+01 0.117E-04 0.811E-05 0.132E-03
-.352E+02 0.941E+00 -.314E+03 0.413E+02 -.587E+00 0.316E+03 -.667E+01 -.376E+00 -.189E+01 0.395E-04 0.729E-05 0.127E-03
0.558E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.383E+01 -.714E+01 -.170E+01 0.152E-06 0.252E-04 0.117E-03
0.106E+02 0.345E+02 -.166E+04 -.385E+02 -.278E+02 0.168E+04 0.273E+02 -.662E+01 -.279E+02 0.106E-03 0.833E-04 0.796E-03
0.137E+03 0.637E+02 -.186E+04 -.154E+03 -.101E+03 0.186E+04 0.164E+02 0.373E+02 0.560E+01 0.940E-04 -.127E-04 0.747E-03
-.335E+03 0.448E+02 -.145E+04 0.386E+03 -.512E+02 0.145E+04 -.495E+02 0.717E+01 0.530E+01 -.516E-04 0.909E-04 0.628E-03
0.147E+03 -.244E+03 -.145E+04 -.174E+03 0.287E+03 0.147E+04 0.255E+02 -.393E+02 -.247E+02 0.898E-04 -.277E-04 0.600E-03
0.886E+02 0.147E+03 -.145E+04 -.951E+02 -.158E+03 0.145E+04 0.655E+01 0.596E+01 -.340E+01 0.545E-04 0.111E-03 0.657E-03
-----------------------------------------------------------------------------------------------
-.163E+02 0.117E+01 0.424E+02 -.327E-12 -.483E-12 -.239E-10 0.163E+02 -.117E+01 -.422E+02 0.356E-03 0.301E-03 -.154E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08696 6.40106 0.00000 -0.007372 0.007166 -0.240323
9.70109 8.80144 0.00000 -0.001889 -0.003087 -0.242482
8.31523 6.40106 0.00000 0.004540 0.006854 -0.237451
6.92937 8.80144 0.00000 -0.001871 0.003790 -0.274079
12.47282 4.00067 0.00000 -0.014738 -0.004450 -0.238351
11.08696 1.60029 0.00000 -0.029427 -0.010423 -0.278222
9.70109 4.00067 0.00000 -0.003032 -0.001148 -0.272666
2.77178 1.60029 0.00000 -0.012048 -0.003297 -0.239800
15.24454 8.80144 0.00000 -0.002895 0.029091 -0.269206
13.85868 6.40106 0.00000 -0.005869 0.020919 -0.239135
12.47282 8.80144 0.00000 -0.000261 0.004991 -0.271034
5.54351 6.40106 0.00000 0.001897 0.017213 -0.235941
8.31523 1.60029 0.00000 0.022363 -0.010066 -0.275180
6.92937 4.00067 0.00000 0.013828 -0.001515 -0.237240
5.54351 1.60029 0.00000 0.011792 -0.008916 -0.238137
4.15764 4.00067 0.00000 -0.002322 0.002500 -0.260219
12.47276 7.20115 2.26306 -0.009863 -0.030418 0.230400
11.08690 4.80077 2.26306 0.016095 0.012866 0.222937
9.70104 7.20115 2.26306 0.002589 -0.011439 0.282847
2.77172 4.80077 2.26306 0.058979 -0.054512 0.372422
5.54345 0.00000 2.26306 -0.021896 -0.008866 0.224397
4.15759 2.40038 2.26306 -0.025147 0.060637 0.350394
2.77172 0.00000 2.26306 0.023802 -0.001014 0.211262
1.38586 2.40038 2.26306 0.100858 0.048676 0.298615
8.31517 4.80077 2.26306 0.009104 0.020219 0.210075
6.92931 7.20115 2.26306 0.020353 -0.004667 0.216076
5.54345 4.80077 2.26306 -0.067662 -0.041134 0.322735
4.15759 7.20115 2.26306 -0.002731 -0.090272 0.256287
9.70104 2.40038 2.26306 0.024155 -0.038449 0.218077
8.31517 0.00000 2.26306 0.022211 0.015719 0.219346
6.92931 2.40038 2.26306 -0.073875 0.025720 0.250333
0.00000 0.00000 2.26306 -0.006314 0.019423 0.205106
5.53375 3.19798 4.53556 -0.005280 0.007122 -0.010167
4.15975 5.58857 4.54132 0.001078 -0.008120 -0.000475
2.78475 3.20182 4.54985 0.005210 0.004388 -0.007006
12.47326 5.59683 4.52311 0.006149 -0.005895 0.012846
6.93547 0.79626 4.51643 -0.001088 0.006457 0.019339
11.09122 7.99597 4.52081 0.006257 0.007045 0.008261
4.15892 0.79078 4.52058 0.001122 0.012903 0.016196
13.86384 7.99712 4.51551 0.001934 -0.000171 0.020217
9.70259 5.59328 4.52427 0.002059 -0.008936 0.006651
8.32188 3.18915 4.51020 -0.003815 -0.002623 0.017553
6.93402 5.60029 4.51689 -0.008322 -0.009971 0.012782
11.09189 3.19309 4.51620 -0.000251 -0.003490 0.021201
8.31584 7.99578 4.52219 -0.007574 0.006936 0.009268
1.38581 0.79722 4.51574 -0.001765 0.006293 0.015480
5.54201 8.00000 4.51320 -0.004060 -0.000429 0.022632
9.70359 0.79443 4.52703 0.002296 0.006434 0.010836
6.95747 3.98579 6.78064 -0.009807 0.019882 0.072226
5.55664 1.56486 6.81337 -0.009349 0.018337 0.004800
4.15936 3.98157 6.88645 0.007722 -0.004400 -0.159475
8.32288 1.58473 6.83389 0.002383 0.004433 -0.009852
5.55914 6.40912 6.81130 -0.004757 -0.029476 0.016022
15.24826 8.79098 6.82720 0.003816 0.009356 -0.020994
13.85103 6.40509 6.82006 0.007534 -0.014292 -0.007829
12.47875 8.78771 6.82444 -0.004047 -0.001310 -0.022330
2.76596 1.56601 6.81614 0.010288 0.018069 -0.000369
12.45425 3.99078 6.82029 0.019386 -0.001991 -0.009015
11.08928 1.58742 6.82674 -0.008595 -0.005366 -0.015056
9.70858 3.98790 6.82905 -0.009544 0.003859 -0.016005
9.70525 8.78233 6.82559 -0.004525 0.001047 -0.019748
8.32343 6.39107 6.83734 -0.008781 -0.010988 0.007470
6.93280 8.78819 6.82374 0.001704 -0.002096 -0.022474
11.08690 6.39078 6.82812 -0.001562 -0.000457 -0.019941
7.21962 3.38963 9.60778 0.190145 -0.326079 0.001928
7.21541 4.88766 9.25646 0.173105 0.311781 -0.505523
5.18778 4.14095 9.39224 -0.534823 -0.020884 -0.175647
3.78756 4.90821 9.32032 -0.033575 0.027412 0.041639
6.78358 4.23188 9.85099 -0.650787 0.088712 -2.421810
4.21480 4.05281 9.11561 0.260108 -0.012768 0.179787
8.46189 4.45815 11.73313 1.800594 0.767455 0.049547
6.44701 5.67822 12.50101 -1.245408 4.141241 1.300702
7.04875 4.58873 11.88804 0.011473 -4.971533 1.534486
-----------------------------------------------------------------------------------
total drift: 0.000181 0.000329 -0.001803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5523271579 eV
energy without entropy= -454.5549857156 energy(sigma->0) = -454.55321334
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.377 0.218 7.205 7.799
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.377 0.218 7.204 7.799
8 0.377 0.218 7.204 7.799
9 0.377 0.217 7.206 7.800
10 0.377 0.218 7.204 7.799
11 0.377 0.218 7.205 7.799
12 0.377 0.218 7.204 7.799
13 0.376 0.217 7.206 7.800
14 0.377 0.218 7.204 7.799
15 0.376 0.218 7.204 7.799
16 0.378 0.218 7.204 7.799
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.199 7.840
21 0.367 0.277 7.199 7.843
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.276 7.203 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.844
27 0.366 0.276 7.199 7.841
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.203 7.845
32 0.367 0.278 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.271 7.197 7.833
35 0.365 0.272 7.193 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.271 7.198 7.834
42 0.366 0.273 7.198 7.838
43 0.366 0.273 7.198 7.838
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.239 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.620 0.354 2.124
66 1.146 0.633 0.350 2.129
67 1.123 0.693 0.324 2.140
68 1.168 0.623 0.349 2.140
69 0.149 0.644 0.000 0.793
70 0.147 0.639 0.000 0.786
71 0.154 0.630 0.000 0.784
72 0.154 0.633 0.000 0.788
73 0.522 0.708 0.139 1.368
--------------------------------------------------
tot 29.44 21.56 462.38 513.38
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): 5857.407
User time (sec): 4587.735
System time (sec): 1269.672
Elapsed time (sec): 5859.455
Maximum memory used (kb): 209396.
Average memory used (kb): N/A
Minor page faults: 560982
Major page faults: 9
Voluntary context switches: 3195