iterations/neb2_max1_image02_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 21:33:35
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.78 26 2.78
23 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.79
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.79
7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.79
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.78 32 2.78
28 2.79
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.79
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.79
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.79
14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.79
16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.78 20 2.78
22 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.78 3 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77
35 2.78 16 2.78 5 2.79 10 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.250 0.250 0.078- 33 2.77 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.79 15 2.79
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 8 2.78 2 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.77 29 2.77
8 2.78 5 2.78 6 2.79 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 25 2.77 26 2.77
33 2.77 16 2.78 14 2.78 12 2.79
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.79 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.79
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 49 2.77 39 2.77 27 2.77 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.582 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.76 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 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.476 0.353 0.330- 69 0.98 66 1.56 67 2.20
66 0.397 0.511 0.318- 69 0.98 65 1.56 67 2.19 49 2.64
67 0.252 0.432 0.323- 70 1.01 68 1.59 66 2.19 65 2.20 51 2.71
68 0.086 0.513 0.321- 70 0.98 67 1.59 51 2.64
69 0.391 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.423 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.404-
72 0.284 0.595 0.430-
73 0.402 0.471 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552
length of vectors
11.086899980 11.086899982 29.052410040 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666563060 0.666657650 0.999761530
0.416612390 0.916607390 0.999757770
0.416609760 0.666659590 0.999759900
0.166586360 0.916649110 0.999712670
0.916584000 0.416615120 0.999785340
0.916546560 0.166614810 0.999720710
0.666608170 0.416613310 0.999718920
0.166573710 0.166635520 0.999781270
0.916548820 0.916714300 0.999724570
0.916557850 0.666680300 0.999776170
0.666596840 0.916645940 0.999724160
0.166582860 0.666676790 0.999769940
0.666673890 0.166602140 0.999720050
0.416636590 0.416623070 0.999770870
0.416637620 0.166603790 0.999779210
0.166587370 0.416632410 0.999756540
0.749974620 0.749855280 0.078101010
0.749983950 0.499977490 0.078091400
0.499969320 0.749920020 0.078159260
0.000172810 0.499794090 0.078261260
0.499894440 0.999926410 0.078096390
0.249790630 0.250123100 0.078239890
0.250006240 0.999962850 0.078078310
0.000156940 0.250119150 0.078184940
0.499945390 0.499999120 0.078069720
0.249988190 0.749952280 0.078079150
0.249835580 0.499836870 0.078191600
0.000073290 0.749675900 0.078119990
0.750068560 0.249860930 0.078087570
0.749965740 0.999998470 0.078085000
0.499690310 0.250036150 0.078117300
0.999920470 0.000022100 0.078064030
0.332509590 0.333042950 0.156179540
0.084096280 0.582048450 0.156381260
0.084381660 0.333452060 0.156711170
0.833531420 0.582859230 0.155780260
0.584000750 0.082924440 0.155542820
0.583941420 0.832773830 0.155681440
0.333856150 0.082354650 0.155698780
0.833949220 0.832883420 0.155503420
0.583830680 0.582463840 0.155793170
0.584450600 0.332111330 0.155317300
0.333721010 0.583225870 0.155542370
0.834106480 0.332518260 0.155542510
0.333570010 0.832758920 0.155724250
0.083404950 0.083020120 0.155518450
0.083182400 0.833186800 0.155417130
0.833789110 0.082733430 0.155889640
0.419840980 0.415130170 0.233373540
0.419530620 0.163050610 0.234555320
0.167711710 0.414672600 0.236932280
0.668064530 0.165060080 0.235238380
0.167589770 0.667419630 0.234462700
0.917457680 0.915604110 0.234987840
0.915718460 0.667044550 0.234758480
0.667816760 0.915231020 0.234897780
0.167841380 0.163157960 0.234662420
0.915479800 0.415612290 0.234785720
0.917445760 0.165297140 0.234989890
0.667875370 0.415338350 0.235064410
0.417934140 0.914672020 0.234939940
0.417838280 0.665566340 0.235371110
0.167600190 0.915268330 0.234866540
0.667109640 0.665578980 0.235025280
0.476261350 0.352887340 0.330257250
0.397075170 0.510567390 0.317984440
0.251638120 0.431784470 0.323043690
0.085934840 0.512529300 0.320814430
0.390529130 0.440495530 0.336937470
0.168547830 0.422867100 0.313914780
0.532395270 0.465799090 0.404244390
0.284070820 0.595099400 0.429664420
0.401592540 0.470936580 0.411738940
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
11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552
length of vectors
11.086899980 11.086899982 29.052410040 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)
0.66656306 0.66665765 0.99976153
0.41661239 0.91660739 0.99975777
0.41660976 0.66665959 0.99975990
0.16658636 0.91664911 0.99971267
0.91658400 0.41661512 0.99978534
0.91654656 0.16661481 0.99972071
0.66660817 0.41661331 0.99971892
0.16657371 0.16663552 0.99978127
0.91654882 0.91671430 0.99972457
0.91655785 0.66668030 0.99977617
0.66659684 0.91664594 0.99972416
0.16658286 0.66667679 0.99976994
0.66667389 0.16660214 0.99972005
0.41663659 0.41662307 0.99977087
0.41663762 0.16660379 0.99977921
0.16658737 0.41663241 0.99975654
0.74997462 0.74985528 0.07810101
0.74998395 0.49997749 0.07809140
0.49996932 0.74992002 0.07815926
0.00017281 0.49979409 0.07826126
0.49989444 0.99992641 0.07809639
0.24979063 0.25012310 0.07823989
0.25000624 0.99996285 0.07807831
0.00015694 0.25011915 0.07818494
0.49994539 0.49999912 0.07806972
0.24998819 0.74995228 0.07807915
0.24983558 0.49983687 0.07819160
0.00007329 0.74967590 0.07811999
0.75006856 0.24986093 0.07808757
0.74996574 0.99999847 0.07808500
0.49969031 0.25003615 0.07811730
0.99992047 0.00002210 0.07806403
0.33250959 0.33304295 0.15617954
0.08409628 0.58204845 0.15638126
0.08438166 0.33345206 0.15671117
0.83353142 0.58285923 0.15578026
0.58400075 0.08292444 0.15554282
0.58394142 0.83277383 0.15568144
0.33385615 0.08235465 0.15569878
0.83394922 0.83288342 0.15550342
0.58383068 0.58246384 0.15579317
0.58445060 0.33211133 0.15531730
0.33372101 0.58322587 0.15554237
0.83410648 0.33251826 0.15554251
0.33357001 0.83275892 0.15572425
0.08340495 0.08302012 0.15551845
0.08318240 0.83318680 0.15541713
0.83378911 0.08273343 0.15588964
0.41984098 0.41513017 0.23337354
0.41953062 0.16305061 0.23455532
0.16771171 0.41467260 0.23693228
0.66806453 0.16506008 0.23523838
0.16758977 0.66741963 0.23446270
0.91745768 0.91560411 0.23498784
0.91571846 0.66704455 0.23475848
0.66781676 0.91523102 0.23489778
0.16784138 0.16315796 0.23466242
0.91547980 0.41561229 0.23478572
0.91744576 0.16529714 0.23498989
0.66787537 0.41533835 0.23506441
0.41793414 0.91467202 0.23493994
0.41783828 0.66556634 0.23537111
0.16760019 0.91526833 0.23486654
0.66710964 0.66557898 0.23502528
0.47626135 0.35288734 0.33025725
0.39707517 0.51056739 0.31798444
0.25163812 0.43178447 0.32304369
0.08593484 0.51252930 0.32081443
0.39052913 0.44049553 0.33693747
0.16854783 0.42286710 0.31391478
0.53239527 0.46579909 0.40424439
0.28407082 0.59509940 0.42966442
0.40159254 0.47093658 0.41173894
position of ions in cartesian coordinates (Angst):
11.08570131 6.40093812 29.04548191
9.70010712 8.80083981 29.04537267
8.31450483 6.40095675 29.04543456
6.92832480 8.80124038 29.04406241
12.47156021 4.00014551 29.04617365
11.08528090 1.59975827 29.04429599
9.70009315 4.00012813 29.04424399
2.77052173 1.59995712 29.04605541
15.24344496 8.80186631 29.04440813
13.85749410 6.40115559 29.04590724
12.47187341 8.80120995 29.04439622
5.54257695 6.40112189 29.04572624
8.31489737 1.59963662 29.04427682
6.92873735 4.00022184 29.04575326
5.54277940 1.59965246 29.04599556
4.15651843 4.00031152 29.04533694
12.47167884 7.19976325 2.26902257
11.08659725 4.80055239 2.26874337
9.70025396 7.20038485 2.27071487
2.77249947 4.79879147 2.27367822
11.08532169 9.60083046 2.26888834
4.15594862 2.40156621 2.27305737
8.31503822 9.60118034 2.26836308
1.38826298 2.40152828 2.27146094
8.31456465 4.80076007 2.26811352
6.92891701 7.20069459 2.26838748
5.54072277 4.79920222 2.27165442
4.15660341 7.19804092 2.26957398
9.70102667 2.39904897 2.26863210
13.85823665 9.60152235 2.26855744
6.92607938 2.40073136 2.26949583
11.08614075 0.00021219 2.26794821
5.53270750 3.19772422 4.53739204
4.15892351 5.58855975 4.54325249
2.78400584 3.20165231 4.55283717
12.47233047 5.59634449 4.52579199
6.93444539 0.79620208 4.51889379
11.09054019 7.99590877 4.52292103
4.15795863 0.79073122 4.52342480
13.86295917 7.99696101 4.51774912
9.70173152 5.59254813 4.52616706
8.32078789 3.18877924 4.51234189
6.93301490 5.59986479 4.51888071
11.09095346 3.19268639 4.51888478
8.31461476 7.99576562 4.52416476
1.38492022 0.79712076 4.51818578
5.54096430 7.99987392 4.51524219
9.70276510 0.79436809 4.52896974
6.95598829 3.98588770 6.78006378
5.55515692 1.56553647 6.81439733
4.15811977 3.98149433 6.88345375
8.32176692 1.58483047 6.83424187
5.55785835 6.40825430 6.81170650
15.24736712 8.79120678 6.82696308
13.85020707 6.40465295 6.82029962
12.47755500 8.78762454 6.82434662
2.76529858 1.56656720 6.81750885
12.45375892 3.99051680 6.82109101
11.08794581 1.58710661 6.82702264
9.70707479 3.98788655 6.82918763
9.70403260 8.78225728 6.82557147
8.32206493 6.39045987 6.83809800
6.93191075 8.78798277 6.82343902
11.08578164 6.39058123 6.82805080
7.23647527 3.38826087 9.59476905
7.23263748 4.90223171 9.23821434
5.18346228 4.14579458 9.38519774
3.79393151 4.92106906 9.32043237
6.77162234 4.22943415 9.78884554
4.21281555 4.06017412 9.11998091
8.48474706 4.47238722 11.74427377
6.44836853 5.71386893 12.48278691
7.06302970 4.52171502 11.96200851
--------------------------------------------------------------------------------------------------------
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 4760 (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) : 0.4221420E+04 (-0.2538591E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.622072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794160
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400294.84348551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24580177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00045591
eigenvalues EBANDS = 2457.82504005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.41982341 eV
energy without entropy = 4221.41936750 energy(sigma->0) = 4221.41967144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4326349E+04 (-0.3929106E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.622072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794160
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400294.84348551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24580177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00257770
eigenvalues EBANDS = -1868.52125060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.92950085 eV
energy without entropy = -104.92692315 energy(sigma->0) = -104.92864162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3214793E+03 (-0.3010939E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.622072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794160
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400294.84348551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24580177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00968420
eigenvalues EBANDS = -2190.01276525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.40875360 eV
energy without entropy = -426.41843780 energy(sigma->0) = -426.41198167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8532374E+01 (-0.8373046E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.622072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794160
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400294.84348551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24580177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01565707
eigenvalues EBANDS = -2198.55111234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94112782 eV
energy without entropy = -434.95678489 energy(sigma->0) = -434.94634685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2907672E+00 (-0.2900393E+00)
number of electron 674.0000014 magnetization 69.8834216
augmentation part 188.3775601 magnetization 53.6079495
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.622072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10120E+02 rms(broyden)= 0.10120E+02
rms(prec ) = 0.10193E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64794160
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400294.84348551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24580177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01577270
eigenvalues EBANDS = -2198.84199522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23189507 eV
energy without entropy = -435.24766777 energy(sigma->0) = -435.23715264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.4649622E+02 (-0.1074194E+02)
number of electron 674.0000016 magnetization 67.0426847
augmentation part 199.4828354 magnetization 51.1941860
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.875311 electrons x Angstroem
Tr[quadrupol] -14390.375448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022415 eV
added-field ion interaction 15.844496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72846E+01 rms(broyden)= 0.72840E+01
rms(prec ) = 0.78118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.47426383
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399443.82798704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.47310682
PAW double counting = 52204.26026398 -50496.44157149
entropy T*S EENTRO = 0.01073767
eigenvalues EBANDS = -2934.37663092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73567126 eV
energy without entropy = -388.74640893 energy(sigma->0) = -388.73925048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) :-0.4367878E+03 (-0.4731582E+02)
number of electron 674.0000014 magnetization 65.4952721
augmentation part 181.0430624 magnetization 44.5461446
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.715865 electrons x Angstroem
Tr[quadrupol] -14397.660542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.319509 eV
added-field ion interaction -362.019916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15200E+02 rms(broyden)= 0.15200E+02
rms(prec ) = 0.20462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
1.0747 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 990.31275749
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400308.21133236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82648891
PAW double counting = 56218.78220074 -54544.49814806
entropy T*S EENTRO = 0.00597256
eigenvalues EBANDS = -2087.43352196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -825.52343678 eV
energy without entropy = -825.52940935 energy(sigma->0) = -825.52542764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10027
total energy-change (2. order) : 0.3259367E+03 (-0.1206388E+02)
number of electron 674.0000015 magnetization 62.6942214
augmentation part 195.6514048 magnetization 50.5568832
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.396250 electrons x Angstroem
Tr[quadrupol] -14406.332334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.167986 eV
added-field ion interaction 107.721663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92338E+01 rms(broyden)= 0.92335E+01
rms(prec ) = 0.10398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
1.4088 0.3310 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.20585895
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400018.31245147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.52295888
PAW double counting = 58232.02481640 -56582.77990929
entropy T*S EENTRO = -0.00915804
eigenvalues EBANDS = -2496.93096503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.58670373 eV
energy without entropy = -499.57754569 energy(sigma->0) = -499.58365105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.8586727E+02 (-0.6759763E+01)
number of electron 674.0000015 magnetization 60.2848577
augmentation part 200.6304743 magnetization 48.3683747
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.175866 electrons x Angstroem
Tr[quadrupol] -14383.224276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000905 eV
added-field ion interaction -5.807033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56270E+01 rms(broyden)= 0.56268E+01
rms(prec ) = 0.73914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
1.6756 0.6420 0.3835 0.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.84424406
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399383.73645502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09914090
PAW double counting = 60984.21892867 -59364.61642730
entropy T*S EENTRO = -0.00290006
eigenvalues EBANDS = -2907.21810594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71942880 eV
energy without entropy = -413.71652875 energy(sigma->0) = -413.71846212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) : 0.1226286E+02 (-0.4485185E+01)
number of electron 674.0000015 magnetization 58.5669675
augmentation part 199.6723997 magnetization 44.4384002
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.677889 electrons x Angstroem
Tr[quadrupol] -14413.033326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.209794 eV
added-field ion interaction -64.453638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47690E+01 rms(broyden)= 0.47685E+01
rms(prec ) = 0.68360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
1.8182 0.6596 0.4604 0.3575 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.98874986
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400068.12217816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16927715
PAW double counting = 61407.34037404 -59779.82367487
entropy T*S EENTRO = -0.00523235
eigenvalues EBANDS = -2159.69603220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.45657065 eV
energy without entropy = -401.45133830 energy(sigma->0) = -401.45482653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.1834946E+02 (-0.2370963E+01)
number of electron 674.0000016 magnetization 56.8832611
augmentation part 199.3914337 magnetization 40.1042521
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.302579 electrons x Angstroem
Tr[quadrupol] -14425.536883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049638 eV
added-field ion interaction -50.783655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41878E+01 rms(broyden)= 0.41875E+01
rms(prec ) = 0.51366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
2.1035 0.6869 0.4216 0.4216 0.1273 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.81888924
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400333.57895972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.33313556
PAW double counting = 61916.62480182 -60290.54380636
entropy T*S EENTRO = -0.01689964
eigenvalues EBANDS = -1891.43641337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10710658 eV
energy without entropy = -383.09020694 energy(sigma->0) = -383.10147337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.9853413E+01 (-0.7569478E+00)
number of electron 674.0000016 magnetization 55.8385235
augmentation part 200.4592771 magnetization 39.4743954
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.420353 electrons x Angstroem
Tr[quadrupol] -14416.772797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005169 eV
added-field ion interaction -20.150821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26253E+01 rms(broyden)= 0.26245E+01
rms(prec ) = 0.32682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
2.0832 0.5670 0.5670 0.4268 0.4268 0.1266 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.49619179
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -400125.36905676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97254049
PAW double counting = 62705.97289165 -61089.10796031
entropy T*S EENTRO = 0.00077605
eigenvalues EBANDS = -2108.91122269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.25369390 eV
energy without entropy = -373.25446995 energy(sigma->0) = -373.25395258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.7812244E+00 (-0.3668723E+00)
number of electron 674.0000015 magnetization 55.1459011
augmentation part 200.8039823 magnetization 39.3318560
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015243 electrons x Angstroem
Tr[quadrupol] -14410.592293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.594291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21348E+01 rms(broyden)= 0.21347E+01
rms(prec ) = 0.26084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.0797 0.5360 0.5360 0.4877 0.4877 0.1268 0.3228 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24646669
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399974.70073474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16664725
PAW double counting = 62621.55736426 -61004.79499629
entropy T*S EENTRO = -0.00179158
eigenvalues EBANDS = -2279.20001976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.03491830 eV
energy without entropy = -374.03312672 energy(sigma->0) = -374.03432111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) : 0.4315063E+00 (-0.1311153E+00)
number of electron 674.0000015 magnetization 53.7128507
augmentation part 200.8668675 magnetization 37.6766793
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.154501 electrons x Angstroem
Tr[quadrupol] -14406.688365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction 5.101566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13422E+01 rms(broyden)= 0.13422E+01
rms(prec ) = 0.15002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.1013 0.7940 0.7940 0.4501 0.4501 0.4887 0.1267 0.2493 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75305021
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399897.10366015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.58338253
PAW double counting = 62589.38215752 -60972.40933294
entropy T*S EENTRO = -0.01165544
eigenvalues EBANDS = -2359.48949959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.60341197 eV
energy without entropy = -373.59175653 energy(sigma->0) = -373.59952682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.4690201E+01 (-0.1439777E+00)
number of electron 674.0000015 magnetization 51.4941436
augmentation part 201.0372440 magnetization 35.6369565
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.386113 electrons x Angstroem
Tr[quadrupol] -14400.681923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004362 eV
added-field ion interaction 12.749336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12196E+01 rms(broyden)= 0.12196E+01
rms(prec ) = 0.13333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
2.0855 1.0134 1.0134 0.5213 0.5213 0.3564 0.3564 0.1267 0.2518 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.39715647
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399777.55472369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96837789
PAW double counting = 62625.80210691 -61009.15211271
entropy T*S EENTRO = -0.00454243
eigenvalues EBANDS = -2487.44202086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.29361253 eV
energy without entropy = -378.28907010 energy(sigma->0) = -378.29209839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.5400330E+01 (-0.1452606E+00)
number of electron 674.0000015 magnetization 48.6424660
augmentation part 201.0260766 magnetization 33.2527738
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.734471 electrons x Angstroem
Tr[quadrupol] -14397.167963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015782 eV
added-field ion interaction 43.974566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12544E+01 rms(broyden)= 0.12544E+01
rms(prec ) = 0.15015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.8430 1.2197 1.2197 0.6565 0.6565 0.4237 0.4237 0.1267 0.2820 0.2664
0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.61096616
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399701.50561705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.83628114
PAW double counting = 62618.76430548 -61000.92475132
entropy T*S EENTRO = -0.01711899
eigenvalues EBANDS = -2598.15015358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69394226 eV
energy without entropy = -383.67682327 energy(sigma->0) = -383.68823593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.5407638E+01 (-0.2200647E+00)
number of electron 674.0000015 magnetization 46.9509049
augmentation part 200.6910278 magnetization 32.3166460
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.964791 electrons x Angstroem
Tr[quadrupol] -14396.532725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027232 eV
added-field ion interaction 66.400127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99321E+00 rms(broyden)= 0.99316E+00
rms(prec ) = 0.10853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
1.8284 1.8284 0.6581 0.6581 0.7205 0.7205 0.3711 0.3711 0.1267 0.2591
0.2323 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.02507735
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399690.83437727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.65958437
PAW double counting = 62541.83745274 -60921.18042832
entropy T*S EENTRO = 0.00193700
eigenvalues EBANDS = -2636.30297187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10158013 eV
energy without entropy = -389.10351713 energy(sigma->0) = -389.10222579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.1865629E+01 (-0.5423527E-01)
number of electron 674.0000015 magnetization 46.6313273
augmentation part 200.8378172 magnetization 32.1149163
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.091856 electrons x Angstroem
Tr[quadrupol] -14395.380973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034877 eV
added-field ion interaction 52.341291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96170E+00 rms(broyden)= 0.96076E+00
rms(prec ) = 0.10161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
1.8826 1.8826 0.6541 0.6541 0.7086 0.7086 0.3604 0.3604 0.1267 0.2606
0.2052 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.95859641
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399690.89671704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.39652601
PAW double counting = 62532.64456477 -60911.32497824
entropy T*S EENTRO = -0.00619073
eigenvalues EBANDS = -2623.43115577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.96720871 eV
energy without entropy = -390.96101798 energy(sigma->0) = -390.96514513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) : 0.3533459E+00 (-0.1219716E-01)
number of electron 674.0000015 magnetization 43.6501999
augmentation part 200.5215041 magnetization 29.3693042
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.033543 electrons x Angstroem
Tr[quadrupol] -14396.553044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031251 eV
added-field ion interaction 68.048198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64456E+00 rms(broyden)= 0.64375E+00
rms(prec ) = 0.67180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
1.9854 1.9854 0.7804 0.7804 0.6939 0.6939 0.4397 0.4397 0.3900 0.1267
0.2491 0.2491 0.1936 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.66912928
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399701.72171211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.52902133
PAW double counting = 62532.26645360 -60911.11895715
entropy T*S EENTRO = -0.00802934
eigenvalues EBANDS = -2627.92191432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61386283 eV
energy without entropy = -390.60583349 energy(sigma->0) = -390.61118638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12066
total energy-change (2. order) :-0.4570407E+01 (-0.7908698E-01)
number of electron 674.0000015 magnetization 39.7164467
augmentation part 200.5675227 magnetization 26.4566219
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.094123 electrons x Angstroem
Tr[quadrupol] -14395.049727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035022 eV
added-field ion interaction 72.036725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71618E+00 rms(broyden)= 0.71615E+00
rms(prec ) = 0.81340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.2161 2.2161 0.9480 0.9480 0.7445 0.6384 0.6384 0.3837 0.3837 0.3960
0.1267 0.2467 0.2467 0.1891 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.65388484
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399674.14805599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.04710992
PAW double counting = 62560.27906899 -60939.67511283
entropy T*S EENTRO = -0.01229045
eigenvalues EBANDS = -2660.02102045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.18427009 eV
energy without entropy = -395.17197964 energy(sigma->0) = -395.18017328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12765
total energy-change (2. order) :-0.3844442E+01 (-0.1253525E+00)
number of electron 674.0000015 magnetization 35.0937718
augmentation part 200.4661257 magnetization 23.2217769
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.066700 electrons x Angstroem
Tr[quadrupol] -14394.822191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033288 eV
added-field ion interaction 63.865957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68078E+00 rms(broyden)= 0.68073E+00
rms(prec ) = 0.78459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7402
2.5176 2.5176 1.1304 1.1304 0.6252 0.6252 0.6584 0.5126 0.3873 0.3873
0.3545 0.1267 0.2418 0.2418 0.1891 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.48485113
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399681.03686086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.34836556
PAW double counting = 62492.93817895 -60871.90730278
entropy T*S EENTRO = -0.01286678
eigenvalues EBANDS = -2646.53522286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.02871176 eV
energy without entropy = -399.01584498 energy(sigma->0) = -399.02442284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13036
total energy-change (2. order) :-0.4073984E+01 (-0.1549343E+00)
number of electron 674.0000015 magnetization 30.8218696
augmentation part 200.2889693 magnetization 20.5798371
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.988232 electrons x Angstroem
Tr[quadrupol] -14395.299213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028571 eV
added-field ion interaction 50.322293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58450E+00 rms(broyden)= 0.58448E+00
rms(prec ) = 0.65773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
3.7220 2.3008 1.2326 1.2326 0.6350 0.6350 0.6628 0.6628 0.3967 0.3967
0.3978 0.1267 0.2582 0.2410 0.2410 0.1906 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.94590387
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399702.64849570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.52584039
PAW double counting = 62390.88980372 -60768.88286787
entropy T*S EENTRO = -0.01493695
eigenvalues EBANDS = -2613.61008910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.10269576 eV
energy without entropy = -403.08775881 energy(sigma->0) = -403.09771678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12884
total energy-change (2. order) :-0.3716790E+01 (-0.1186033E+00)
number of electron 674.0000015 magnetization 26.0707842
augmentation part 200.1243101 magnetization 17.4204061
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.860599 electrons x Angstroem
Tr[quadrupol] -14396.028308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021668 eV
added-field ion interaction 41.255334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63778E+00 rms(broyden)= 0.63777E+00
rms(prec ) = 0.73881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8360
4.7201 2.2766 1.3077 1.3077 0.6474 0.6474 0.6938 0.6938 0.4491 0.3998
0.3998 0.1267 0.3056 0.2437 0.2437 0.2062 0.1931 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.88584862
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399720.78918111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.88512547
PAW double counting = 62307.43452482 -60684.77804660
entropy T*S EENTRO = -0.02073450
eigenvalues EBANDS = -2588.12916823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.81948565 eV
energy without entropy = -406.79875115 energy(sigma->0) = -406.81257415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12868
total energy-change (2. order) :-0.2916487E+01 (-0.1186815E+00)
number of electron 674.0000015 magnetization 23.4211367
augmentation part 200.0034262 magnetization 16.7062197
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.734426 electrons x Angstroem
Tr[quadrupol] -14398.623623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015780 eV
added-field ion interaction 61.501984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64560E+00 rms(broyden)= 0.64560E+00
rms(prec ) = 0.77692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
4.9695 2.3153 1.3459 1.3459 0.6619 0.6619 0.6759 0.6759 0.4818 0.3980
0.3980 0.1267 0.2831 0.2831 0.2390 0.2390 0.1948 0.1857 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.13838667
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399744.10772621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77356070
PAW double counting = 62225.90464097 -60602.92108718
entropy T*S EENTRO = -0.02383738
eigenvalues EBANDS = -2586.19205580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73597234 eV
energy without entropy = -409.71213496 energy(sigma->0) = -409.72802654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.1192759E+01 (-0.3487119E-01)
number of electron 674.0000015 magnetization 23.2391723
augmentation part 199.9493060 magnetization 17.7653155
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.639878 electrons x Angstroem
Tr[quadrupol] -14400.395353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011979 eV
added-field ion interaction 65.039353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61785E+00 rms(broyden)= 0.61784E+00
rms(prec ) = 0.73064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
4.9234 2.2884 1.3235 1.3235 0.6573 0.6573 0.6936 0.6936 0.3457 0.5087
0.3954 0.3954 0.1267 0.3096 0.3096 0.2414 0.2414 0.1988 0.1871 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.67955644
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399765.21245082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82848918
PAW double counting = 62172.52122209 -60549.41185992
entropy T*S EENTRO = -0.02010709
eigenvalues EBANDS = -2569.00572663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92873087 eV
energy without entropy = -410.90862378 energy(sigma->0) = -410.92202851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.1356892E+00 (-0.1764837E-02)
number of electron 674.0000015 magnetization 23.4807075
augmentation part 199.9464472 magnetization 18.0987389
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.652539 electrons x Angstroem
Tr[quadrupol] -14400.731314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012457 eV
added-field ion interaction 72.167092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60172E+00 rms(broyden)= 0.60171E+00
rms(prec ) = 0.70508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
4.9245 2.2883 1.3239 1.3239 0.6581 0.6581 0.6927 0.6927 0.4092 0.5120
0.3951 0.3951 0.3108 0.3108 0.1267 0.2413 0.2413 0.1987 0.1873 0.1873
0.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.80681744
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399766.72624675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68986656
PAW double counting = 62168.92213395 -60545.81177879
entropy T*S EENTRO = -0.02076558
eigenvalues EBANDS = -2574.61659276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06442005 eV
energy without entropy = -411.04365447 energy(sigma->0) = -411.05749819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) : 0.1818472E-01 (-0.3642642E-03)
number of electron 674.0000015 magnetization 23.7572229
augmentation part 199.9461293 magnetization 18.2494042
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.671575 electrons x Angstroem
Tr[quadrupol] -14400.843623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013195 eV
added-field ion interaction 76.276056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57668E+00 rms(broyden)= 0.57668E+00
rms(prec ) = 0.66580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7902
4.8762 2.2721 1.2057 1.3196 1.3196 0.6654 0.6654 0.7016 0.7016 0.5048
0.3971 0.3971 0.1267 0.2774 0.2774 0.3109 0.3109 0.2416 0.2416 0.1998
0.1891 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.91504388
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399766.83139246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67929891
PAW double counting = 62173.77173685 -60550.65065398
entropy T*S EENTRO = -0.02222148
eigenvalues EBANDS = -2578.60019294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04623533 eV
energy without entropy = -411.02401385 energy(sigma->0) = -411.03882817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.3186279E-01 (-0.2123515E-03)
number of electron 674.0000015 magnetization 25.0816582
augmentation part 199.9474062 magnetization 19.4316522
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.690202 electrons x Angstroem
Tr[quadrupol] -14400.939305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013937 eV
added-field ion interaction 80.451029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56088E+00 rms(broyden)= 0.56088E+00
rms(prec ) = 0.64120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
4.8192 2.4398 2.2432 1.3083 1.3083 0.7371 0.7371 0.6719 0.6719 0.4925
0.4082 0.4082 0.3824 0.3824 0.3201 0.3201 0.1267 0.2414 0.2414 0.1972
0.1972 0.1914 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.08927415
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399766.33141270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62533314
PAW double counting = 62179.41167345 -60556.29478415
entropy T*S EENTRO = -0.02316939
eigenvalues EBANDS = -2583.24715851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07809812 eV
energy without entropy = -411.05492873 energy(sigma->0) = -411.07037499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13021
total energy-change (2. order) : 0.2624330E+00 (-0.2903474E-02)
number of electron 674.0000015 magnetization 29.3170641
augmentation part 199.9611776 magnetization 22.9676908
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.740368 electrons x Angstroem
Tr[quadrupol] -14400.720899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016036 eV
added-field ion interaction 88.507425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54632E+00 rms(broyden)= 0.54632E+00
rms(prec ) = 0.62480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
5.9464 5.6954 2.3152 1.3853 1.3853 0.9282 0.9282 0.6451 0.6451 0.6954
0.5571 0.5571 0.3858 0.3858 0.3270 0.3270 0.1267 0.2410 0.2410 0.2542
0.2011 0.1898 0.1825 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.14357112
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399760.56731833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84899823
PAW double counting = 62204.09274392 -60581.03399123
entropy T*S EENTRO = -0.02407071
eigenvalues EBANDS = -2596.96774399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81566510 eV
energy without entropy = -410.79159439 energy(sigma->0) = -410.80764153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17113
total energy-change (2. order) : 0.2726242E+00 (-0.1977529E-01)
number of electron 674.0000015 magnetization 33.2012237
augmentation part 199.9853575 magnetization 24.5719144
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.786996 electrons x Angstroem
Tr[quadrupol] -14399.878555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018120 eV
added-field ion interaction 94.081592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55345E+00 rms(broyden)= 0.55344E+00
rms(prec ) = 0.62288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1065
8.2748 5.8301 2.3387 1.4161 1.4161 0.9699 0.9699 0.6475 0.6475 0.6673
0.5774 0.5774 0.3858 0.3858 0.3356 0.3356 0.1267 0.2958 0.2416 0.2416
0.2361 0.2011 0.1898 0.1821 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.71565470
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399757.16853729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53400028
PAW double counting = 62227.02799379 -60603.83713847
entropy T*S EENTRO = -0.01091908
eigenvalues EBANDS = -2606.49624076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54304094 eV
energy without entropy = -410.53212186 energy(sigma->0) = -410.53940125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16488
total energy-change (2. order) : 0.4898362E+00 (-0.1221948E-01)
number of electron 674.0000015 magnetization 24.7222191
augmentation part 199.9675637 magnetization 14.9825889
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.826736 electrons x Angstroem
Tr[quadrupol] -14399.442013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019996 eV
added-field ion interaction 98.832262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61458E+00 rms(broyden)= 0.61457E+00
rms(prec ) = 0.64713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
6.8560 4.0550 2.2940 1.4379 1.4379 0.8283 0.9363 0.9363 0.6456 0.6456
0.7371 0.5447 0.5447 0.3850 0.3850 0.3397 0.3397 0.1267 0.3027 0.2409
0.2409 0.2434 0.2011 0.1898 0.1822 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.46444861
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399758.40435271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.34147162
PAW double counting = 62252.58317706 -60629.32160550
entropy T*S EENTRO = -0.01378799
eigenvalues EBANDS = -2610.39470172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05320474 eV
energy without entropy = -410.03941675 energy(sigma->0) = -410.04860874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17319
total energy-change (2. order) :-0.1514056E+01 (-0.4468622E-01)
number of electron 674.0000015 magnetization 16.9149942
augmentation part 199.9411182 magnetization 10.2045129
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.654400 electrons x Angstroem
Tr[quadrupol] -14401.121042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012528 eV
added-field ion interaction 76.277844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56221E+00 rms(broyden)= 0.56219E+00
rms(prec ) = 0.61386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
9.8215 2.8108 2.8108 2.2377 1.5349 1.5349 0.9576 0.9576 0.6476 0.6476
0.6553 0.6553 0.5213 0.5213 0.3851 0.3851 0.3346 0.3346 0.1267 0.2408
0.2408 0.2527 0.2438 0.2011 0.1898 0.1821 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.91749777
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399781.24946763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60244639
PAW double counting = 62170.12779191 -60546.85853895
entropy T*S EENTRO = -0.02306867
eigenvalues EBANDS = -2564.77606775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56726105 eV
energy without entropy = -411.54419237 energy(sigma->0) = -411.55957149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17672
total energy-change (2. order) :-0.1275811E+01 (-0.4917305E-01)
number of electron 674.0000015 magnetization 9.2172498
augmentation part 199.8678347 magnetization 6.1046509
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.459071 electrons x Angstroem
Tr[quadrupol] -14403.815863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006166 eV
added-field ion interaction 52.140326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64851E+00 rms(broyden)= 0.64849E+00
rms(prec ) = 0.66522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
12.1141 3.1549 3.1549 2.2106 1.5564 1.5564 0.9690 0.9690 0.6485 0.6485
0.6842 0.6842 0.5006 0.5006 0.3847 0.3847 0.3383 0.3383 0.1267 0.2676
0.2408 0.2408 0.2417 0.2009 0.2021 0.1897 0.1823 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.78634242
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399820.28156224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42665236
PAW double counting = 62107.51345430 -60484.28429561
entropy T*S EENTRO = -0.00709868
eigenvalues EBANDS = -2501.68871023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84307180 eV
energy without entropy = -412.83597311 energy(sigma->0) = -412.84070557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17252
total energy-change (2. order) :-0.1811912E+01 (-0.3184650E-01)
number of electron 674.0000015 magnetization 4.8584303
augmentation part 199.8511611 magnetization 3.3555969
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.162819 electrons x Angstroem
Tr[quadrupol] -14405.708131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction 10.719965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46173E+00 rms(broyden)= 0.46172E+00
rms(prec ) = 0.47524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
13.5527 3.2108 3.2108 2.1813 1.5514 1.5514 0.9638 0.9638 0.6495 0.6495
0.6727 0.6727 0.4728 0.4728 0.3835 0.3835 0.3555 0.3555 0.1267 0.2982
0.2470 0.2470 0.2399 0.2399 0.1707 0.1818 0.1898 0.2028 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.37137156
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399848.43519305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69170173
PAW double counting = 62059.20245997 -60436.02215822
entropy T*S EENTRO = 0.01609264
eigenvalues EBANDS = -2432.17140451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65498399 eV
energy without entropy = -414.67107663 energy(sigma->0) = -414.66034821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15962
total energy-change (2. order) :-0.7171966E+00 (-0.1060342E-01)
number of electron 674.0000015 magnetization 4.6759075
augmentation part 199.8728749 magnetization 3.8587647
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.133779 electrons x Angstroem
Tr[quadrupol] -14407.246979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction 10.803672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40041E+00 rms(broyden)= 0.40041E+00
rms(prec ) = 0.43545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
13.7661 3.1622 3.1622 2.1436 1.5629 1.5629 0.9492 0.9492 0.6522 0.6522
0.6489 0.6489 0.5042 0.5042 0.3748 0.3748 0.3883 0.3883 0.3323 0.3323
0.1267 0.2630 0.2407 0.2407 0.2421 0.2010 0.1898 0.1819 0.1704 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.45533038
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399857.52748918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97295633
PAW double counting = 62043.90292307 -60420.88788352
entropy T*S EENTRO = 0.00747187
eigenvalues EBANDS = -2422.98763540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37218056 eV
energy without entropy = -415.37965243 energy(sigma->0) = -415.37467118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12504
total energy-change (2. order) :-0.9719083E-01 (-0.1073126E-02)
number of electron 674.0000015 magnetization 6.3634862
augmentation part 199.8958394 magnetization 5.6327800
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.146403 electrons x Angstroem
Tr[quadrupol] -14407.375772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000627 eV
added-field ion interaction 13.133649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37723E+00 rms(broyden)= 0.37723E+00
rms(prec ) = 0.42111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
14.2367 3.2986 3.2986 1.9136 1.7288 1.7288 0.9890 0.9890 0.8830 0.8830
0.6435 0.6435 0.6283 0.6283 0.5147 0.5147 0.3855 0.3855 0.3356 0.3356
0.1267 0.3117 0.2408 0.2408 0.2474 0.2474 0.2011 0.1898 0.1822 0.1703
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.78520452
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399853.65711931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84526953
PAW double counting = 62064.56397465 -60441.82380660
entropy T*S EENTRO = 0.00668136
eigenvalues EBANDS = -2428.88172142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46937139 eV
energy without entropy = -415.47605275 energy(sigma->0) = -415.47159851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15038
total energy-change (2. order) :-0.2722000E+00 (-0.4837885E-02)
number of electron 674.0000015 magnetization 5.2913385
augmentation part 199.9474613 magnetization 4.2795374
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.130740 electrons x Angstroem
Tr[quadrupol] -14407.025628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000500 eV
added-field ion interaction 12.118582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32774E+00 rms(broyden)= 0.32774E+00
rms(prec ) = 0.35642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
16.2001 3.3208 3.3208 1.9775 1.9775 1.5743 1.1310 1.1310 0.9262 0.9262
0.6463 0.6463 0.6096 0.6096 0.4872 0.4872 0.4482 0.3856 0.3856 0.1267
0.3304 0.3304 0.2786 0.2405 0.2405 0.2488 0.2417 0.2011 0.1898 0.1822
0.1705 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.77026375
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399839.76599067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42090836
PAW double counting = 62135.48232399 -60513.53936813
entropy T*S EENTRO = 0.00803671
eigenvalues EBANDS = -2440.80989131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74157140 eV
energy without entropy = -415.74960812 energy(sigma->0) = -415.74425031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15224
total energy-change (2. order) :-0.4217638E+00 (-0.4604490E-02)
number of electron 674.0000015 magnetization 3.3283986
augmentation part 200.0219128 magnetization 2.4599545
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.081024 electrons x Angstroem
Tr[quadrupol] -14407.394357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 7.510314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30826E+00 rms(broyden)= 0.30826E+00
rms(prec ) = 0.34721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
18.0874 3.2040 3.2040 2.0831 2.0831 1.4674 1.2267 1.2267 0.9433 0.9433
0.6486 0.6486 0.6294 0.6294 0.5774 0.4903 0.4903 0.3854 0.3854 0.3344
0.3344 0.1267 0.3042 0.2407 0.2407 0.2544 0.2435 0.1898 0.2016 0.2016
0.1822 0.1704 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.16230430
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399828.05626380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80587688
PAW double counting = 62168.84691245 -60547.57626088
entropy T*S EENTRO = 0.00503411
eigenvalues EBANDS = -2447.04308418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16333524 eV
energy without entropy = -416.16836935 energy(sigma->0) = -416.16501327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14261
total energy-change (2. order) :-0.1359522E+00 (-0.2711334E-02)
number of electron 674.0000015 magnetization 1.5938768
augmentation part 200.0681811 magnetization 1.1258055
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.054412 electrons x Angstroem
Tr[quadrupol] -14407.841055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 4.881243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29606E+00 rms(broyden)= 0.29606E+00
rms(prec ) = 0.35970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
20.0423 3.0345 3.0345 2.2126 2.2126 1.3883 1.3883 1.4014 0.9863 0.9863
0.6495 0.6495 0.6925 0.6925 0.6233 0.4868 0.4868 0.3863 0.3863 0.3948
0.1267 0.3233 0.3233 0.2898 0.2408 0.2408 0.2461 0.2453 0.2011 0.1898
0.1822 0.1708 0.1726 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53333902
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399819.17481801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53725753
PAW double counting = 62162.77257390 -60541.73555366
entropy T*S EENTRO = 0.00455576
eigenvalues EBANDS = -2452.92878788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29928746 eV
energy without entropy = -416.30384322 energy(sigma->0) = -416.30080605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13537
total energy-change (2. order) : 0.2327445E-01 (-0.1891356E-02)
number of electron 674.0000015 magnetization 1.6677935
augmentation part 200.1120625 magnetization 1.5763779
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.011023 electrons x Angstroem
Tr[quadrupol] -14407.751121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.627069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28111E+00 rms(broyden)= 0.28111E+00
rms(prec ) = 0.34999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
20.4047 3.0115 3.0115 2.2768 2.2768 1.4663 1.4663 1.3895 0.9844 0.9844
0.7145 0.7145 0.6495 0.6495 0.5579 0.4885 0.4885 0.4834 0.3868 0.3868
0.1267 0.3348 0.3348 0.3332 0.2406 0.2406 0.2635 0.2590 0.2410 0.2011
0.1898 0.1822 0.1705 0.1699 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27924780
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399800.90008431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39422813
PAW double counting = 62153.73498042 -60532.86160021
entropy T*S EENTRO = 0.00341232
eigenvalues EBANDS = -2466.61834306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27601302 eV
energy without entropy = -416.27942534 energy(sigma->0) = -416.27715046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12035
total energy-change (2. order) :-0.6311976E-01 (-0.7696233E-03)
number of electron 674.0000015 magnetization 2.0541118
augmentation part 200.1374375 magnetization 1.9540664
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.080570 electrons x Angstroem
Tr[quadrupol] -14407.177191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 5.304734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27395E+00 rms(broyden)= 0.27395E+00
rms(prec ) = 0.35416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
20.4950 2.9865 2.9865 2.3347 2.3347 1.5825 1.5825 1.3711 0.9889 0.9889
0.7845 0.7845 0.6444 0.6444 0.5517 0.5517 0.5116 0.5116 0.5137 0.3854
0.3854 0.1267 0.3341 0.3341 0.3036 0.2408 0.2408 0.2657 0.2501 0.2398
0.2011 0.1898 0.1822 0.1702 0.1702 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.95672595
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399779.92189710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22934543
PAW double counting = 62162.18989967 -60541.45713709
entropy T*S EENTRO = 0.00296145
eigenvalues EBANDS = -2492.03117697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33913278 eV
energy without entropy = -416.34209423 energy(sigma->0) = -416.34011993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12351
total energy-change (2. order) :-0.1609078E-01 (-0.1027189E-02)
number of electron 674.0000015 magnetization 2.1362506
augmentation part 200.1580681 magnetization 1.9355039
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.136347 electrons x Angstroem
Tr[quadrupol] -14405.790979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000544 eV
added-field ion interaction 6.129366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20984E+00 rms(broyden)= 0.20984E+00
rms(prec ) = 0.26317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
20.7102 2.9302 2.9302 2.2931 2.2931 1.8389 1.5928 1.5928 1.0128 1.0128
0.9295 0.9295 0.6464 0.6464 0.6084 0.6084 0.4966 0.4966 0.5282 0.3858
0.3858 0.1267 0.3306 0.3306 0.3297 0.2849 0.2407 0.2407 0.2533 0.2533
0.2385 0.2011 0.1898 0.1822 0.1703 0.1699 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78100450
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399750.78407342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05912501
PAW double counting = 62171.08767393 -60550.47676072
entropy T*S EENTRO = 0.00276551
eigenvalues EBANDS = -2521.71710424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35522356 eV
energy without entropy = -416.35798906 energy(sigma->0) = -416.35614539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12971
total energy-change (2. order) :-0.2331935E+00 (-0.1439566E-02)
number of electron 674.0000015 magnetization 1.9368481
augmentation part 200.1828642 magnetization 1.6951418
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.240649 electrons x Angstroem
Tr[quadrupol] -14404.064426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001694 eV
added-field ion interaction 8.664179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16251E+00 rms(broyden)= 0.16251E+00
rms(prec ) = 0.20089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
20.9320 2.8931 2.8931 2.4428 2.3496 2.3496 1.4246 1.4246 1.0679 1.0679
0.9286 0.9286 0.6473 0.6473 0.6035 0.6035 0.4896 0.4896 0.4737 0.4737
0.3861 0.3861 0.1267 0.3533 0.3322 0.3322 0.2821 0.2408 0.2408 0.2529
0.2529 0.2377 0.2011 0.1898 0.1822 0.1702 0.1700 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.31466728
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399710.53424802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64425818
PAW double counting = 62168.41443393 -60547.84338751
entropy T*S EENTRO = 0.00239184
eigenvalues EBANDS = -2564.27867865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58841707 eV
energy without entropy = -416.59080891 energy(sigma->0) = -416.58921435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.1396617E+00 (-0.2709426E-03)
number of electron 674.0000015 magnetization 1.6931649
augmentation part 200.1916824 magnetization 1.4759857
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.268170 electrons x Angstroem
Tr[quadrupol] -14403.728489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002104 eV
added-field ion interaction 13.655631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13881E+00 rms(broyden)= 0.13881E+00
rms(prec ) = 0.16931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
21.2206 2.8508 2.8508 2.5820 2.5373 2.5373 1.3965 1.3965 1.1366 1.1366
0.9192 0.9192 0.6487 0.6487 0.6638 0.6638 0.5655 0.5655 0.5033 0.5033
0.3858 0.3858 0.3758 0.3321 0.3321 0.1267 0.2937 0.2408 0.2408 0.2604
0.2536 0.2402 0.1898 0.1822 0.2013 0.2009 0.1703 0.1699 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.30570893
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399696.51030866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43538776
PAW double counting = 62163.78913646 -60543.21878145
entropy T*S EENTRO = 0.00257801
eigenvalues EBANDS = -2583.22394566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72807872 eV
energy without entropy = -416.73065673 energy(sigma->0) = -416.72893806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.1302104E+00 (-0.2858945E-03)
number of electron 674.0000015 magnetization 1.4513091
augmentation part 200.1999277 magnetization 1.2581396
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.296244 electrons x Angstroem
Tr[quadrupol] -14403.248404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002567 eV
added-field ion interaction 16.852977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11284E+00 rms(broyden)= 0.11284E+00
rms(prec ) = 0.13387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
21.4492 2.8249 2.8249 2.8100 2.8100 2.4689 1.4450 1.4450 1.1807 1.1807
0.9174 0.9174 0.7506 0.7506 0.6476 0.6476 0.5943 0.5943 0.5015 0.5015
0.4419 0.3858 0.3858 0.3320 0.3320 0.1267 0.3105 0.2770 0.2407 0.2407
0.2489 0.2489 0.2357 0.2011 0.1898 0.1822 0.1661 0.1702 0.1702 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.50259140
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399682.86252288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23511705
PAW double counting = 62159.70945167 -60539.14815902
entropy T*S EENTRO = 0.00236721
eigenvalues EBANDS = -2599.98928048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85828917 eV
energy without entropy = -416.86065637 energy(sigma->0) = -416.85907824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.1315344E+00 (-0.3834767E-03)
number of electron 674.0000015 magnetization 1.3744508
augmentation part 200.2073509 magnetization 1.1977171
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.332658 electrons x Angstroem
Tr[quadrupol] -14402.433786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003237 eV
added-field ion interaction 18.924517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80054E-01 rms(broyden)= 0.80053E-01
rms(prec ) = 0.88935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
21.5480 3.1820 3.1820 2.8187 2.8187 2.1096 2.1096 1.4041 1.2636 1.2636
0.9125 0.9125 0.8565 0.8565 0.6473 0.6473 0.6305 0.6305 0.5608 0.4998
0.4998 0.3858 0.3858 0.1267 0.3589 0.3305 0.3305 0.3100 0.2722 0.2407
0.2407 0.2511 0.2511 0.2386 0.2011 0.1898 0.1822 0.1701 0.1701 0.1658
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.57346168
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399665.46366826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01444054
PAW double counting = 62158.04187483 -60537.51407760
entropy T*S EENTRO = 0.00237597
eigenvalues EBANDS = -2619.33637658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98982354 eV
energy without entropy = -416.99219951 energy(sigma->0) = -416.99061553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.9324760E-01 (-0.4304424E-03)
number of electron 674.0000015 magnetization 1.0872295
augmentation part 200.2073786 magnetization 0.9038566
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.364652 electrons x Angstroem
Tr[quadrupol] -14401.438843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003890 eV
added-field ion interaction 18.568618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60476E-01 rms(broyden)= 0.60475E-01
rms(prec ) = 0.65162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
21.9143 3.5080 3.5080 2.8495 2.8495 2.5082 2.5082 1.2821 1.2821 1.3416
0.9156 0.9156 0.9067 0.9067 0.6473 0.6473 0.6456 0.6456 0.6098 0.4990
0.4990 0.5228 0.3858 0.3858 0.3631 0.3316 0.3316 0.1267 0.3069 0.2729
0.2407 0.2407 0.2493 0.2493 0.2375 0.2011 0.1898 0.1822 0.1701 0.1701
0.1658 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.21691012
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399648.85017418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82926546
PAW double counting = 62164.07936579 -60543.63134235
entropy T*S EENTRO = 0.00224416
eigenvalues EBANDS = -2635.42148603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08307114 eV
energy without entropy = -417.08531530 energy(sigma->0) = -417.08381920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11898
total energy-change (2. order) :-0.4966650E-01 (-0.6607671E-03)
number of electron 674.0000015 magnetization 0.8793338
augmentation part 200.2088499 magnetization 0.7336938
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.386292 electrons x Angstroem
Tr[quadrupol] -14400.253361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004366 eV
added-field ion interaction 12.755261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45839E-01 rms(broyden)= 0.45837E-01
rms(prec ) = 0.49906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
22.1775 4.6955 2.8567 2.8567 2.8526 2.8526 2.3846 1.2802 1.2802 1.2749
0.9859 0.9859 0.9063 0.9063 0.7848 0.6473 0.6473 0.6351 0.6351 0.6108
0.4994 0.4994 0.3858 0.3858 0.3784 0.1267 0.3313 0.3313 0.3262 0.3003
0.2712 0.2407 0.2407 0.2495 0.2495 0.2378 0.2011 0.1898 0.1822 0.1701
0.1701 0.1658 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.40307799
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399632.06563552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67391036
PAW double counting = 62164.95806232 -60544.57319543
entropy T*S EENTRO = 0.00205466
eigenvalues EBANDS = -2646.22315792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13273765 eV
energy without entropy = -417.13479231 energy(sigma->0) = -417.13342253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) :-0.5745843E-01 (-0.4761184E-03)
number of electron 674.0000015 magnetization 0.6867460
augmentation part 200.2121438 magnetization 0.5672134
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.385003 electrons x Angstroem
Tr[quadrupol] -14399.638557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004336 eV
added-field ion interaction 9.266579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42384E-01 rms(broyden)= 0.42382E-01
rms(prec ) = 0.47606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
22.2287 5.6895 2.8563 2.8563 2.9180 2.9180 1.9238 1.4751 1.4751 1.2819
1.2819 0.9142 0.9142 0.8950 0.8950 0.6474 0.6474 0.6340 0.6340 0.6078
0.4995 0.4995 0.5222 0.3858 0.3858 0.1267 0.3654 0.3317 0.3317 0.3082
0.2762 0.2407 0.2407 0.2623 0.2513 0.2479 0.2378 0.2011 0.1898 0.1822
0.1701 0.1701 0.1658 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.91442435
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399622.66077877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55477778
PAW double counting = 62161.07610348 -60540.70005760
entropy T*S EENTRO = 0.00181363
eigenvalues EBANDS = -2652.06862484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19019607 eV
energy without entropy = -417.19200971 energy(sigma->0) = -417.19080062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.6049893E-01 (-0.4510560E-03)
number of electron 674.0000015 magnetization 0.2779225
augmentation part 200.2081475 magnetization 0.1884671
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.364393 electrons x Angstroem
Tr[quadrupol] -14399.510453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003885 eV
added-field ion interaction 7.683288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41266E-01 rms(broyden)= 0.41265E-01
rms(prec ) = 0.49414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
22.3277 5.4700 2.7367 2.7367 2.4721 2.1242 2.1242 1.5115 1.1328 1.1328
0.8691 0.8691 0.6009 0.6009 0.6883 0.6883 0.5975 0.5975 0.5780 0.4163
0.4163 0.1022 0.3932 0.3452 0.3050 0.3050 0.3079 0.1667 0.1667 0.1695
0.1695 0.1823 0.1925 0.2758 0.2129 0.2423 0.2423 0.2516 0.2415 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.33158604
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399622.19634716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48470662
PAW double counting = 62157.37273426 -60536.96059294
entropy T*S EENTRO = 0.00177751
eigenvalues EBANDS = -2650.97670521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25069500 eV
energy without entropy = -417.25247251 energy(sigma->0) = -417.25128751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12589
total energy-change (2. order) :-0.3743650E-01 (-0.6235570E-03)
number of electron 674.0000015 magnetization 0.2012751
augmentation part 200.1878346 magnetization 0.2018688
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.304398 electrons x Angstroem
Tr[quadrupol] -14400.073072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002711 eV
added-field ion interaction 5.510073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22142E-01 rms(broyden)= 0.22139E-01
rms(prec ) = 0.25375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
22.2628 6.3458 2.7459 2.7459 2.6342 2.2147 2.2147 1.3980 1.1319 1.1319
0.8706 0.8706 0.7570 0.7570 0.6116 0.6116 0.6233 0.6233 0.5061 0.4792
0.4792 0.4410 0.1003 0.3696 0.3027 0.3027 0.3369 0.3023 0.1666 0.1669
0.1694 0.1694 0.1823 0.1916 0.2759 0.2124 0.2417 0.2417 0.2502 0.2415
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.15954438
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399638.58231171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51302871
PAW double counting = 62147.76055803 -60527.20734466
entropy T*S EENTRO = 0.00204201
eigenvalues EBANDS = -2632.62579414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28813151 eV
energy without entropy = -417.29017352 energy(sigma->0) = -417.28881218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11431
total energy-change (2. order) :-0.4198442E-01 (-0.2146668E-03)
number of electron 674.0000015 magnetization 0.0901835
augmentation part 200.1798946 magnetization 0.1036495
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.275937 electrons x Angstroem
Tr[quadrupol] -14400.816792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002228 eV
added-field ion interaction 18.990884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25064E-01 rms(broyden)= 0.25063E-01
rms(prec ) = 0.33036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
22.2964 7.5750 2.7476 2.7476 2.7419 2.3117 2.3117 1.1572 1.1572 1.1935
1.1935 0.8875 0.8875 0.6027 0.6027 0.6946 0.6817 0.5833 0.5833 0.5507
0.4784 0.4289 0.4289 0.1006 0.3530 0.3044 0.3044 0.3219 0.3025 0.1669
0.1669 0.1693 0.1693 0.1918 0.1824 0.2758 0.2130 0.2422 0.2422 0.2494
0.2404 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.64083882
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399641.03358279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47617714
PAW double counting = 62148.58147764 -60528.01654391
entropy T*S EENTRO = 0.00193402
eigenvalues EBANDS = -2643.67256274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33011593 eV
energy without entropy = -417.33204995 energy(sigma->0) = -417.33076060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12521
total energy-change (2. order) :-0.4823147E-01 (-0.4915859E-03)
number of electron 674.0000015 magnetization -0.0120213
augmentation part 200.1705036 magnetization 0.0116079
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.234877 electrons x Angstroem
Tr[quadrupol] -14401.072380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001614 eV
added-field ion interaction 20.369745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24100E-01 rms(broyden)= 0.24099E-01
rms(prec ) = 0.33968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
22.5104 9.0543 2.7307 2.7307 2.9995 2.4811 2.4811 1.4166 1.4166 1.1639
1.1639 0.8711 0.8711 0.7522 0.7522 0.5950 0.5950 0.6031 0.6031 0.5780
0.5780 0.4282 0.4282 0.0998 0.3996 0.3466 0.3059 0.3059 0.3075 0.1669
0.1669 0.1693 0.1693 0.1824 0.1916 0.2912 0.2760 0.2133 0.2429 0.2429
0.2494 0.2409 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.02031335
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399646.17486559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43500795
PAW double counting = 62147.94986496 -60527.36938717
entropy T*S EENTRO = 0.00199681
eigenvalues EBANDS = -2639.93342361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37834740 eV
energy without entropy = -417.38034422 energy(sigma->0) = -417.37901301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11805
total energy-change (2. order) :-0.4408280E-01 (-0.2225177E-03)
number of electron 674.0000015 magnetization -0.0417740
augmentation part 200.1705614 magnetization -0.0112186
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.206195 electrons x Angstroem
Tr[quadrupol] -14401.222182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 19.112714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20067E-01 rms(broyden)= 0.20066E-01
rms(prec ) = 0.28246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
22.5469 9.7451 3.2523 2.7312 2.7312 2.5034 2.5034 1.4833 1.4833 1.1627
1.1627 0.8584 0.8584 0.7805 0.7805 0.5886 0.5886 0.5998 0.5998 0.5972
0.5972 0.4689 0.4689 0.1029 0.4013 0.3494 0.3494 0.2970 0.2970 0.3092
0.1915 0.1822 0.1689 0.1689 0.1672 0.1672 0.2147 0.2881 0.2761 0.2431
0.2431 0.2501 0.2416 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.76365281
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399650.46917901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39192467
PAW double counting = 62145.13548143 -60524.55207165
entropy T*S EENTRO = 0.00205019
eigenvalues EBANDS = -2634.38643454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42243020 eV
energy without entropy = -417.42448040 energy(sigma->0) = -417.42311360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10942
total energy-change (2. order) :-0.3161884E-01 (-0.6020161E-04)
number of electron 674.0000015 magnetization 0.0489552
augmentation part 200.1724016 magnetization 0.0767004
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.190988 electrons x Angstroem
Tr[quadrupol] -14401.299386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001067 eV
added-field ion interaction 17.703102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16884E-01 rms(broyden)= 0.16884E-01
rms(prec ) = 0.24150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
16.5515 9.0912 2.6067 2.6067 2.4636 2.2067 1.4032 1.4032 1.2467 1.2467
0.9084 0.9084 0.8432 0.8432 0.8319 0.6576 0.5534 0.5534 0.5600 0.5600
0.4517 0.0933 0.3863 0.3401 0.3264 0.1685 0.1685 0.1675 0.1680 0.1813
0.1800 0.3108 0.2987 0.2200 0.2443 0.2443 0.2449 0.2403 0.2721 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.35421685
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399653.23528898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36074356
PAW double counting = 62144.00839187 -60523.43332460
entropy T*S EENTRO = 0.00203525
eigenvalues EBANDS = -2630.20296887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45404904 eV
energy without entropy = -417.45608429 energy(sigma->0) = -417.45472746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.1599944E-01 (-0.4050209E-04)
number of electron 674.0000015 magnetization 0.0696600
augmentation part 200.1752384 magnetization 0.0694695
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.185889 electrons x Angstroem
Tr[quadrupol] -14401.419830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001011 eV
added-field ion interaction 17.230479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10317E-01 rms(broyden)= 0.10317E-01
rms(prec ) = 0.11960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
16.6272 10.3632 2.5940 2.5940 2.4597 2.1730 1.4541 1.4541 1.2408 1.2408
0.9010 0.9010 0.9316 0.8525 0.8525 0.6769 0.5445 0.5445 0.5777 0.5777
0.4636 0.0787 0.4158 0.3820 0.3345 0.3154 0.3084 0.3084 0.2729 0.2206
0.2653 0.2442 0.2442 0.2454 0.2404 0.1816 0.1797 0.1695 0.1695 0.1668
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.88165066
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399655.71143283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34549170
PAW double counting = 62145.73655378 -60525.19103930
entropy T*S EENTRO = 0.00204644
eigenvalues EBANDS = -2627.22546482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47004849 eV
energy without entropy = -417.47209493 energy(sigma->0) = -417.47073063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.1878882E-01 (-0.2113612E-04)
number of electron 674.0000015 magnetization 0.0333904
augmentation part 200.1738753 magnetization 0.0257528
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.179014 electrons x Angstroem
Tr[quadrupol] -14401.436812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000938 eV
added-field ion interaction 16.593207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83981E-02 rms(broyden)= 0.83979E-02
rms(prec ) = 0.11151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
16.6278 11.0975 2.6621 2.6621 2.4679 2.1702 1.5699 1.4731 1.2209 1.2209
1.1615 0.9139 0.9139 0.8707 0.8707 0.6667 0.6667 0.5451 0.5451 0.6012
0.6012 0.4427 0.0829 0.3975 0.3336 0.3336 0.3211 0.3069 0.2955 0.1812
0.1793 0.1667 0.1675 0.1690 0.1690 0.2181 0.2728 0.2607 0.2426 0.2426
0.2455 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.24445125
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399656.80986128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32925182
PAW double counting = 62145.98758890 -60525.44105642
entropy T*S EENTRO = 0.00200513
eigenvalues EBANDS = -2625.49336259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48883731 eV
energy without entropy = -417.49084244 energy(sigma->0) = -417.48950568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.2106076E-01 (-0.2240366E-04)
number of electron 674.0000015 magnetization -0.0216561
augmentation part 200.1744846 magnetization -0.0241096
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.171568 electrons x Angstroem
Tr[quadrupol] -14401.496857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000861 eV
added-field ion interaction 15.903070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50811E-02 rms(broyden)= 0.50808E-02
rms(prec ) = 0.58587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
16.6587 11.5484 2.6906 2.6906 2.4984 2.3211 1.6951 1.5551 1.2425 1.2425
1.3316 0.9131 0.9131 0.8734 0.8734 0.7666 0.7143 0.5549 0.5549 0.5866
0.5866 0.4890 0.4316 0.0906 0.3889 0.3395 0.1684 0.1684 0.1671 0.1677
0.1796 0.1796 0.3246 0.3049 0.3049 0.2184 0.2839 0.2724 0.2435 0.2435
0.2405 0.2458 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.55439143
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399658.36905287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30950830
PAW double counting = 62145.30977011 -60524.76376731
entropy T*S EENTRO = 0.00207959
eigenvalues EBANDS = -2623.24497320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50989807 eV
energy without entropy = -417.51197766 energy(sigma->0) = -417.51059126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.1118988E-01 (-0.1503962E-04)
number of electron 674.0000015 magnetization -0.0232064
augmentation part 200.1756430 magnetization -0.0158035
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.164835 electrons x Angstroem
Tr[quadrupol] -14401.592321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000795 eV
added-field ion interaction 15.770802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49337E-02 rms(broyden)= 0.49334E-02
rms(prec ) = 0.54219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
16.4969 11.9604 2.6494 2.6494 2.5969 2.4553 1.7342 1.7342 1.2570 1.2570
1.3502 0.8998 0.8998 0.8824 0.8824 0.8675 0.6503 0.6503 0.6012 0.6012
0.5303 0.5303 0.4468 0.0958 0.3949 0.3445 0.3445 0.3111 0.3050 0.3050
0.1680 0.1680 0.1673 0.1680 0.1793 0.1793 0.2204 0.2824 0.2725 0.2429
0.2429 0.2443 0.2520 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.42218955
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399659.88481130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29932600
PAW double counting = 62144.76280341 -60524.21975967
entropy T*S EENTRO = 0.00211511
eigenvalues EBANDS = -2621.59509694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52108795 eV
energy without entropy = -417.52320306 energy(sigma->0) = -417.52179298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8411
total energy-change (2. order) :-0.2930281E-02 (-0.5541096E-05)
number of electron 674.0000015 magnetization 0.0157078
augmentation part 200.1756902 magnetization 0.0233566
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.161594 electrons x Angstroem
Tr[quadrupol] -14401.646212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction 15.942858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35703E-02 rms(broyden)= 0.35702E-02
rms(prec ) = 0.39705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
10.7744 3.8921 2.8145 2.8145 2.7014 2.2587 1.8135 1.2713 1.2713 1.2393
0.8351 0.8351 0.7748 0.7748 0.7771 0.7771 0.5646 0.5646 0.5925 0.5925
0.5031 0.0945 0.3939 0.3588 0.1803 0.1671 0.1671 0.1671 0.1690 0.3224
0.3081 0.3081 0.2995 0.2722 0.2754 0.2331 0.2396 0.2396 0.2470 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.59427618
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.66116589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29816487
PAW double counting = 62145.15658490 -60524.61605070
entropy T*S EENTRO = 0.00208558
eigenvalues EBANDS = -2620.99005905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52401823 eV
energy without entropy = -417.52610380 energy(sigma->0) = -417.52471342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8660
total energy-change (2. order) : 0.2812521E-02 (-0.9839495E-05)
number of electron 674.0000015 magnetization -0.0005920
augmentation part 200.1757980 magnetization 0.0018035
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.161620 electrons x Angstroem
Tr[quadrupol] -14401.752001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction 16.909856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29876E-02 rms(broyden)= 0.29872E-02
rms(prec ) = 0.38554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
10.9564 5.8788 2.7442 2.7442 2.7413 2.2555 1.9855 1.2794 1.2794 1.2042
0.8395 0.8395 0.8335 0.8335 0.7982 0.7982 0.5573 0.5573 0.5965 0.5965
0.5923 0.1001 0.4132 0.3940 0.3568 0.1799 0.1669 0.1669 0.1672 0.1691
0.3129 0.3088 0.3088 0.2920 0.2339 0.2395 0.2395 0.2470 0.2446 0.2721
0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.56127445
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399661.66715123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30920132
PAW double counting = 62146.06678076 -60525.52978726
entropy T*S EENTRO = 0.00207982
eigenvalues EBANDS = -2620.95574945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52120571 eV
energy without entropy = -417.52328553 energy(sigma->0) = -417.52189898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7789
total energy-change (2. order) :-0.3845684E-02 (-0.4272817E-05)
number of electron 674.0000015 magnetization 0.0051095
augmentation part 200.1764246 magnetization 0.0092882
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.159028 electrons x Angstroem
Tr[quadrupol] -14401.753697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000740 eV
added-field ion interaction 17.113109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13706E-02 rms(broyden)= 0.13703E-02
rms(prec ) = 0.14750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
10.7769 6.4070 2.7664 2.7664 2.7460 2.2340 1.9979 1.3019 1.3019 1.2418
0.8445 0.8445 0.9832 0.8333 0.8333 0.7609 0.7609 0.5717 0.5717 0.5905
0.5905 0.4843 0.0999 0.3964 0.3575 0.1798 0.1666 0.1666 0.1692 0.1672
0.3331 0.3137 0.3137 0.2966 0.2920 0.2724 0.2724 0.2298 0.2408 0.2408
0.2476 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.76455173
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399661.45386875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30271820
PAW double counting = 62145.72536065 -60525.18780248
entropy T*S EENTRO = 0.00209661
eigenvalues EBANDS = -2621.37025324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52505139 eV
energy without entropy = -417.52714800 energy(sigma->0) = -417.52575026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6756
total energy-change (2. order) :-0.8495635E-03 (-0.9650960E-06)
number of electron 674.0000015 magnetization 0.0098244
augmentation part 200.1764490 magnetization 0.0119958
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.159146 electrons x Angstroem
Tr[quadrupol] -14401.741638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000741 eV
added-field ion interaction 17.125767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10592E-02 rms(broyden)= 0.10589E-02
rms(prec ) = 0.12132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
10.9000 6.6804 2.7534 2.7534 2.7758 2.2177 1.9543 1.6371 1.2938 1.2938
1.0939 0.8381 0.8381 0.8366 0.8366 0.7700 0.7700 0.5753 0.5753 0.5878
0.5878 0.5332 0.0972 0.4037 0.3677 0.3589 0.1804 0.1671 0.1671 0.1672
0.1691 0.3282 0.3142 0.3142 0.2954 0.2334 0.2389 0.2389 0.2405 0.2476
0.2598 0.2737 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.77720808
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399661.31523342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30182679
PAW double counting = 62145.70466564 -60525.16487192
entropy T*S EENTRO = 0.00207516
eigenvalues EBANDS = -2621.52371716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52590095 eV
energy without entropy = -417.52797611 energy(sigma->0) = -417.52659267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6515
total energy-change (2. order) :-0.7819389E-03 (-0.8903843E-06)
number of electron 674.0000015 magnetization 0.0068271
augmentation part 200.1762931 magnetization 0.0073989
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.159327 electrons x Angstroem
Tr[quadrupol] -14401.730558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction 17.145285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77977E-03 rms(broyden)= 0.77939E-03
rms(prec ) = 0.94059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
11.1641 6.8386 2.7178 2.7178 2.7765 2.1719 2.1719 1.9802 1.2988 1.2988
0.7979 0.7979 1.0427 0.8996 0.8996 0.8223 0.8223 0.7558 0.5797 0.5797
0.5739 0.5739 0.5178 0.0973 0.4006 0.3725 0.3433 0.1800 0.1669 0.1669
0.1671 0.1691 0.3178 0.3178 0.3055 0.2953 0.2214 0.2725 0.2725 0.2379
0.2379 0.2527 0.2468 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.79672453
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399661.19612894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30114953
PAW double counting = 62145.65140725 -60525.10888968
entropy T*S EENTRO = 0.00208231
eigenvalues EBANDS = -2621.66517377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52668289 eV
energy without entropy = -417.52876520 energy(sigma->0) = -417.52737699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5611
total energy-change (2. order) :-0.7166599E-03 (-0.5374531E-06)
number of electron 674.0000015 magnetization 0.0015301
augmentation part 200.1761528 magnetization 0.0017576
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.159816 electrons x Angstroem
Tr[quadrupol] -14401.690799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction 16.721037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53321E-03 rms(broyden)= 0.53267E-03
rms(prec ) = 0.59802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
7.1840 5.3691 2.5205 2.5205 2.3965 1.9187 1.4526 1.4526 1.4838 1.3066
1.3066 1.1311 0.6545 0.6545 0.7532 0.7532 0.6731 0.5880 0.5880 0.5227
0.5227 0.4615 0.1033 0.3965 0.3640 0.1696 0.1696 0.1676 0.1671 0.3187
0.3187 0.3053 0.2411 0.2411 0.2202 0.2484 0.2461 0.2408 0.2732 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.37247171
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.98059364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30024179
PAW double counting = 62145.68525924 -60525.14092318
entropy T*S EENTRO = 0.00207470
eigenvalues EBANDS = -2621.45807605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52739955 eV
energy without entropy = -417.52947425 energy(sigma->0) = -417.52809112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5676
total energy-change (2. order) :-0.3920993E-03 (-0.5044108E-06)
number of electron 674.0000015 magnetization 0.0036060
augmentation part 200.1763617 magnetization 0.0043658
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.159731 electrons x Angstroem
Tr[quadrupol] -14401.682715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000746 eV
added-field ion interaction 16.712160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68488E-03 rms(broyden)= 0.68445E-03
rms(prec ) = 0.84937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
7.9692 5.3438 2.6887 2.4373 2.4373 1.4669 1.4669 1.9340 1.5145 1.5145
1.5086 1.1364 0.7829 0.7829 0.6458 0.6458 0.6307 0.6307 0.6426 0.5335
0.4978 0.4978 0.0863 0.3979 0.3718 0.1696 0.1696 0.1668 0.1670 0.2155
0.2423 0.2423 0.3371 0.3210 0.3033 0.3154 0.2409 0.2461 0.2479 0.2731
0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.36359587
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.85875658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29960063
PAW double counting = 62145.62742848 -60525.08280778
entropy T*S EENTRO = 0.00208029
eigenvalues EBANDS = -2621.57107844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52779165 eV
energy without entropy = -417.52987194 energy(sigma->0) = -417.52848508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4499
total energy-change (2. order) :-0.2405335E-03 (-0.2975217E-06)
number of electron 674.0000015 magnetization 0.0005905
augmentation part 200.1763916 magnetization 0.0004145
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.159745 electrons x Angstroem
Tr[quadrupol] -14401.653295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction 16.237041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52383E-03 rms(broyden)= 0.52330E-03
rms(prec ) = 0.68132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
8.6885 5.3922 2.8687 2.4557 2.4557 1.4619 1.4619 1.8632 1.7726 1.5157
1.5157 1.1491 0.8117 0.8117 0.6472 0.6472 0.6486 0.6486 0.6581 0.5652
0.5110 0.5110 0.0927 0.4232 0.3879 0.1695 0.1695 0.1668 0.1671 0.3480
0.2130 0.2417 0.2417 0.3198 0.3157 0.3017 0.2409 0.2460 0.2478 0.2677
0.2735 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.88847636
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.81572912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29931478
PAW double counting = 62145.72867871 -60525.18461980
entropy T*S EENTRO = 0.00208050
eigenvalues EBANDS = -2621.13837951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52803218 eV
energy without entropy = -417.53011269 energy(sigma->0) = -417.52872569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5483
total energy-change (2. order) :-0.1519516E-03 (-0.2699467E-06)
number of electron 674.0000015 magnetization -0.0010016
augmentation part 200.1765375 magnetization -0.0008110
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.162184 electrons x Angstroem
Tr[quadrupol] -14401.263172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction 8.742557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18844E-02 rms(broyden)= 0.18841E-02
rms(prec ) = 0.27738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
8.8008 5.3203 2.9835 2.4261 2.4261 1.4801 1.4801 1.8666 1.8666 1.5321
1.5321 1.1738 0.8299 0.8299 0.6568 0.6568 0.7288 0.7288 0.0414 0.5692
0.5692 0.5283 0.4357 0.4357 0.4526 0.3838 0.1716 0.1654 0.1672 0.1694
0.2017 0.3501 0.3257 0.3161 0.3161 0.2336 0.2406 0.2450 0.2487 0.2672
0.2672 0.2744 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.39397013
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.80847355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29920995
PAW double counting = 62145.74131149 -60525.19763896
entropy T*S EENTRO = 0.00208162
eigenvalues EBANDS = -2613.65079070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52818414 eV
energy without entropy = -417.53026575 energy(sigma->0) = -417.52887801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) :-0.3303200E-04 (-0.4001871E-07)
number of electron 674.0000015 magnetization -0.0021939
augmentation part 200.1765379 magnetization -0.0016768
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.162404 electrons x Angstroem
Tr[quadrupol] -14401.066085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction 4.877969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14508E-02 rms(broyden)= 0.14506E-02
rms(prec ) = 0.21549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
8.8262 5.9102 2.6414 2.6414 2.4862 1.8927 1.8927 1.4982 1.4982 1.5535
1.5535 1.2169 1.0160 0.6567 0.6567 0.7772 0.7614 0.7614 0.0419 0.5298
0.5298 0.5641 0.5641 0.5077 0.4398 0.4015 0.3698 0.1713 0.1696 0.1655
0.1672 0.3509 0.2009 0.3191 0.3136 0.3047 0.2308 0.2407 0.2454 0.2488
0.2648 0.2648 0.2731 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52938000
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.77260464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29912058
PAW double counting = 62145.74389520 -60525.20046658
entropy T*S EENTRO = 0.00208336
eigenvalues EBANDS = -2609.82177098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52821717 eV
energy without entropy = -417.53030053 energy(sigma->0) = -417.52891162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3412
total energy-change (2. order) :-0.3349061E-04 (-0.6090961E-07)
number of electron 674.0000015 magnetization 0.0011152
augmentation part 200.1764929 magnetization 0.0018657
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.161805 electrons x Angstroem
Tr[quadrupol] -14400.990420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000766 eV
added-field ion interaction 3.411694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29032E-03 rms(broyden)= 0.28914E-03
rms(prec ) = 0.36023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
8.3378 5.0958 2.6556 2.6556 2.2418 1.9799 1.3980 1.3980 1.1911 0.8096
0.8096 0.9463 0.9106 0.0106 0.7805 0.7805 0.6412 0.6412 0.7208 0.6165
0.5436 0.4491 0.3922 0.1655 0.1689 0.1671 0.1811 0.2115 0.3587 0.3528
0.2416 0.2416 0.2499 0.2599 0.2719 0.2869 0.2884 0.3071 0.3191 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06311043
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.72768473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29902556
PAW double counting = 62145.73897183 -60525.19562833
entropy T*S EENTRO = 0.00207834
eigenvalues EBANDS = -2608.40026964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52825066 eV
energy without entropy = -417.53032899 energy(sigma->0) = -417.52894344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5093
total energy-change (2. order) :-0.4348056E-04 (-0.1901917E-06)
number of electron 674.0000015 magnetization 0.0000988
augmentation part 200.1763753 magnetization 0.0000069
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.160592 electrons x Angstroem
Tr[quadrupol] -14400.965350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000754 eV
added-field ion interaction 2.906969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11552E-02 rms(broyden)= 0.11549E-02
rms(prec ) = 0.17083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
8.8369 5.0532 2.6944 2.6944 2.2730 1.9850 1.4073 1.4073 1.1812 0.8002
0.8002 1.0150 0.9178 0.8357 0.7826 0.0091 0.7227 0.6444 0.6444 0.6216
0.5269 0.5269 0.4601 0.3915 0.1692 0.1656 0.1671 0.1783 0.3612 0.3507
0.2083 0.3200 0.3096 0.2414 0.2414 0.2488 0.2600 0.2961 0.2838 0.2838
0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.55839671
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.72855069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29911614
PAW double counting = 62145.79469042 -60525.25164894
entropy T*S EENTRO = 0.00207738
eigenvalues EBANDS = -2607.89452104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52829414 eV
energy without entropy = -417.53037152 energy(sigma->0) = -417.52898660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2916
total energy-change (2. order) :-0.1869727E-04 (-0.2656478E-07)
number of electron 674.0000015 magnetization 0.0000929
augmentation part 200.1763697 magnetization 0.0001774
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.159996 electrons x Angstroem
Tr[quadrupol] -14400.967859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000749 eV
added-field ion interaction 2.896171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13304E-02 rms(broyden)= 0.13302E-02
rms(prec ) = 0.19666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
8.8708 5.1275 2.6904 2.6904 2.2794 1.9831 1.6489 1.3469 1.2159 0.8072
0.8072 1.0636 0.9150 0.8487 0.0087 0.7317 0.7317 0.6938 0.6570 0.6570
0.5491 0.5491 0.4619 0.3957 0.3890 0.1654 0.1690 0.1671 0.1791 0.3609
0.3412 0.2066 0.3164 0.3091 0.2862 0.2862 0.2838 0.2402 0.2402 0.2490
0.2714 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54760419
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.76807728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29917974
PAW double counting = 62145.77157098 -60525.22866745
entropy T*S EENTRO = 0.00207630
eigenvalues EBANDS = -2607.84414519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52831284 eV
energy without entropy = -417.53038914 energy(sigma->0) = -417.52900494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2257
total energy-change (2. order) :-0.4104964E-05 (-0.3153367E-08)
number of electron 674.0000015 magnetization 0.0000929
augmentation part 200.1763697 magnetization 0.0001774
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.159798 electrons x Angstroem
Tr[quadrupol] -14400.969596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction 2.892598 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54403360
Ewald energy TEWEN = 349816.74151257
-Hartree energ DENC = -399660.79550492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29925046
PAW double counting = 62145.76772007 -60525.22490023
entropy T*S EENTRO = 0.00207810
eigenvalues EBANDS = -2607.81313992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52831694 eV
energy without entropy = -417.53039504 energy(sigma->0) = -417.52900964
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9714 2 -73.9702 3 -73.9726 4 -73.9668 5 -73.9661
6 -73.9496 7 -73.9674 8 -73.9658 9 -73.9509 10 -73.9658
11 -73.9674 12 -73.9670 13 -73.9503 14 -73.9650 15 -73.9653
16 -73.9486 17 -74.4802 18 -74.4731 19 -74.4824 20 -74.4674
21 -74.4785 22 -74.4684 23 -74.4744 24 -74.4453 25 -74.4791
26 -74.4825 27 -74.4682 28 -74.4515 29 -74.4938 30 -74.4876
31 -74.4470 32 -74.4887 33 -74.4566 34 -74.4471 35 -74.4690
36 -74.4577 37 -74.4543 38 -74.4605 39 -74.4608 40 -74.4544
41 -74.4552 42 -74.4651 43 -74.4618 44 -74.4601 45 -74.4582
46 -74.4641 47 -74.4603 48 -74.4517 49 -74.0029 50 -73.9300
51 -74.2686 52 -73.9380 53 -73.9329 54 -73.9536 55 -73.9277
56 -73.9684 57 -73.9317 58 -73.9334 59 -73.9490 60 -73.9627
61 -73.9629 62 -73.9459 63 -73.9700 64 -73.9621 65 -41.3717
66 -41.1417 67 -39.9537 68 -40.7520 69 -77.9935 70 -77.2708
71 -75.9054 72 -76.0593 73 -94.2627
E-fermi : -0.2903 XC(G=0): -5.1643 alpha+bet : -5.3795
Fermi energy: -0.2902974556
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1284 1.00000
2 -22.4747 1.00000
3 -21.5985 1.00000
4 -20.5337 1.00000
5 -10.2826 1.00000
6 -10.0208 1.00000
7 -9.9115 1.00000
8 -9.6188 1.00000
9 -8.5561 1.00000
10 -8.0816 1.00000
11 -8.0755 1.00000
12 -8.0754 1.00000
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16 -7.6637 1.00000
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35 -6.2510 1.00000
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61 -5.9294 1.00000
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63 -5.8716 1.00000
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288 -1.3698 1.00000
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295 -1.2545 1.00000
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299 -1.0565 1.00000
300 -1.0317 1.00000
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305 -0.8236 1.00000
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309 -0.7453 1.00000
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315 -0.5535 1.00000
316 -0.5235 1.00000
317 -0.5140 1.00000
318 -0.4528 1.00002
319 -0.4293 1.00030
320 -0.4270 1.00038
321 -0.4196 1.00078
322 -0.3224 0.93803
323 -0.3126 0.83893
324 -0.2686 0.16801
325 -0.2656 0.13290
326 -0.2515 0.01612
327 -0.2497 0.00708
328 -0.2482 0.00018
329 -0.2463 -0.00770
330 -0.2458 -0.00976
331 -0.2426 -0.01962
332 -0.2398 -0.02605
333 -0.2394 -0.02690
334 -0.2375 -0.02996
335 -0.2185 -0.03040
336 -0.2005 -0.01458
337 -0.1977 -0.01252
338 -0.1952 -0.01081
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340 -0.0438 -0.00000
341 -0.0320 -0.00000
342 -0.0248 -0.00000
343 -0.0218 -0.00000
344 -0.0179 -0.00000
345 -0.0147 -0.00000
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347 0.0026 -0.00000
348 0.0041 -0.00000
349 0.0082 -0.00000
350 0.0119 -0.00000
351 0.0141 -0.00000
352 0.0170 -0.00000
353 0.1491 -0.00000
354 0.2745 -0.00000
355 0.2780 -0.00000
356 0.2851 -0.00000
357 0.3041 -0.00000
358 0.3052 -0.00000
359 0.3125 -0.00000
360 0.4122 -0.00000
361 0.6483 -0.00000
362 0.6525 -0.00000
363 0.7045 -0.00000
364 1.7633 0.00000
365 1.7649 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66033
E6 (eV) : -19.8983
E8 (eV) : -17.7620
% 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 385420.13413384653.48721************ -206.38992 327.85187 153.47752
Hartree395570.02027394974.97796************ -79.22637 219.52413 185.37217
E(xc) -2991.39854 -2992.13143 -3010.88602 -0.50948 0.39743 -0.19626
Local ************************798962.19437 257.84773 -539.86609 -349.25929
n-local 310.95089 309.92356 247.61019 -0.52662 0.69668 -0.95427
augment 3336.18084 3337.41255 3449.50704 1.33292 -0.88821 0.61529
Kinetic 9856.52827 9863.44291 10171.27359 27.32739 -7.49238 11.58649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63062 -39.56684 -26.56727 -0.00020 -0.01913 -0.03425
-------------------------------------------------------------------------------------
Total -63.33323 -63.69045 6.11958 -0.14456 0.20432 0.60740
in kB -32.81022 -32.99528 3.17029 -0.07489 0.10585 0.31467
external pressure = -20.88 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552
length of vectors
11.086899980 11.086899982 29.052410040 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.499E+00 -.740E-01 0.287E+04 0.505E+00 0.788E-01 -.287E+04 -.113E-01 0.165E-02 -.112E+01 -.887E-03 -.461E-03 -.266E-01
-.147E+00 -.188E+00 0.287E+04 0.145E+00 0.198E+00 -.287E+04 0.803E-03 -.125E-01 -.111E+01 0.491E-04 -.632E-03 -.269E-01
-.410E+00 -.475E+00 0.287E+04 0.404E+00 0.477E+00 -.287E+04 0.103E-01 0.590E-02 -.112E+01 -.299E-03 -.126E-02 -.262E-01
-.184E+00 -.494E+00 0.287E+04 0.179E+00 0.502E+00 -.287E+04 0.320E-02 -.286E-02 -.117E+01 0.707E-05 -.838E-03 -.266E-01
-.488E+00 -.118E+00 0.287E+04 0.483E+00 0.949E-01 -.286E+04 -.105E-02 0.212E-01 -.113E+01 -.803E-03 0.458E-04 -.265E-01
-.114E+01 -.350E+00 0.287E+04 0.107E+01 0.324E+00 -.287E+04 0.525E-01 0.233E-01 -.116E+01 -.776E-03 0.573E-03 -.261E-01
-.819E+00 -.106E+00 0.287E+04 0.815E+00 0.100E+00 -.287E+04 0.340E-02 0.378E-02 -.117E+01 -.116E-02 0.238E-03 -.258E-01
-.119E-01 -.232E+00 0.287E+04 -.862E-02 0.249E+00 -.286E+04 0.140E-01 -.161E-01 -.113E+01 0.253E-04 0.116E-03 -.268E-01
0.124E+00 0.615E+00 0.287E+04 -.127E+00 -.562E+00 -.287E+04 0.841E-03 -.375E-01 -.116E+01 -.132E-04 0.169E-03 -.264E-01
0.373E+00 0.488E+00 0.287E+04 -.361E+00 -.456E+00 -.286E+04 -.159E-01 -.230E-01 -.114E+01 0.192E-03 0.146E-04 -.268E-01
0.181E+00 0.413E+00 0.287E+04 -.178E+00 -.405E+00 -.287E+04 -.295E-02 -.377E-02 -.118E+01 -.432E-04 0.388E-03 -.266E-01
0.519E+00 -.137E-01 0.287E+04 -.539E+00 0.324E-01 -.287E+04 0.204E-01 -.865E-02 -.115E+01 0.994E-03 -.829E-03 -.264E-01
0.351E+00 0.235E+00 0.287E+04 -.306E+00 -.257E+00 -.287E+04 -.324E-01 0.177E-01 -.115E+01 -.284E-03 0.121E-02 -.258E-01
0.477E+00 0.379E-01 0.287E+04 -.473E+00 -.574E-01 -.287E+04 0.204E-02 0.198E-01 -.114E+01 0.696E-03 0.258E-03 -.258E-01
0.772E+00 0.257E+00 0.287E+04 -.742E+00 -.256E+00 -.287E+04 -.270E-01 -.569E-02 -.114E+01 0.103E-02 0.777E-03 -.265E-01
0.815E+00 0.136E+00 0.287E+04 -.817E+00 -.131E+00 -.287E+04 -.263E-02 -.311E-02 -.106E+01 0.126E-02 0.229E-03 -.267E-01
0.486E+00 -.367E+00 0.105E+04 -.489E+00 0.349E+00 -.105E+04 0.203E-05 -.484E-03 -.298E+00 -.207E-03 0.357E-04 -.872E-01
-.160E+01 -.471E+00 0.105E+04 0.162E+01 0.476E+00 -.105E+04 -.118E-01 -.808E-03 -.279E+00 -.159E-02 -.596E-03 -.870E-01
-.183E+01 -.138E+01 0.105E+04 0.182E+01 0.139E+01 -.105E+04 0.761E-02 -.145E-01 -.256E+00 -.506E-03 -.150E-02 -.874E-01
0.280E+01 -.654E-01 0.105E+04 -.279E+01 0.526E-01 -.105E+04 0.275E-01 -.172E-01 -.190E+00 0.513E-04 0.833E-04 -.873E-01
0.835E-01 0.204E+01 0.105E+04 -.115E+00 -.202E+01 -.105E+04 0.190E-01 -.228E-01 -.291E+00 0.892E-03 0.435E-03 -.874E-01
0.293E+01 0.242E+01 0.105E+04 -.293E+01 -.240E+01 -.105E+04 -.757E-02 0.384E-02 -.206E+00 0.111E-02 0.506E-03 -.875E-01
0.214E+00 -.183E+00 0.105E+04 -.198E+00 0.218E+00 -.105E+04 -.215E-02 -.346E-01 -.286E+00 -.247E-03 -.421E-03 -.876E-01
-.692E+00 0.135E+00 0.105E+04 0.771E+00 -.853E-01 -.105E+04 -.171E-01 -.224E-01 -.294E+00 -.128E-02 0.418E-03 -.872E-01
-.276E+01 -.792E+00 0.106E+04 0.275E+01 0.819E+00 -.106E+04 0.156E-01 -.187E-01 -.299E+00 -.198E-03 -.850E-03 -.873E-01
-.673E+00 -.329E+01 0.106E+04 0.678E+00 0.327E+01 -.106E+04 0.529E-02 0.139E-01 -.315E+00 0.145E-03 -.147E-02 -.876E-01
0.153E+01 -.847E+00 0.106E+04 -.155E+01 0.836E+00 -.106E+04 -.102E-01 -.119E-01 -.206E+00 0.174E-02 -.206E-03 -.875E-01
0.188E+01 -.103E+01 0.105E+04 -.189E+01 0.972E+00 -.105E+04 0.678E-02 0.165E-02 -.294E+00 0.569E-03 -.670E-04 -.871E-01
-.277E+01 0.193E+01 0.106E+04 0.276E+01 -.192E+01 -.106E+04 0.219E-01 -.302E-01 -.327E+00 -.991E-03 0.850E-03 -.867E-01
-.336E+00 0.149E+01 0.105E+04 0.330E+00 -.147E+01 -.105E+04 0.156E-01 -.141E-01 -.297E+00 0.159E-03 0.122E-02 -.868E-01
0.344E+00 0.271E+01 0.106E+04 -.413E+00 -.268E+01 -.106E+04 0.240E-01 -.167E-01 -.300E+00 0.116E-02 0.113E-02 -.872E-01
-.964E-01 -.115E+01 0.105E+04 0.111E+00 0.116E+01 -.105E+04 -.113E-01 -.691E-02 -.299E+00 -.802E-03 0.400E-03 -.870E-01
0.166E+01 0.123E+02 -.758E+03 -.188E+01 -.121E+02 0.758E+03 0.226E+00 -.115E+00 0.115E+00 0.201E-02 0.401E-03 -.873E-01
0.111E+02 -.121E+02 -.772E+03 -.111E+02 0.119E+02 0.772E+03 0.208E-02 0.175E+00 0.190E+00 0.822E-03 0.359E-03 -.870E-01
0.155E+02 0.797E+01 -.787E+03 -.152E+02 -.781E+01 0.787E+03 -.270E+00 -.164E+00 0.504E-01 -.395E-03 0.386E-03 -.871E-01
0.608E+01 -.497E+01 -.779E+03 -.606E+01 0.497E+01 0.779E+03 -.232E-01 -.156E-02 0.429E+00 -.909E-03 -.348E-04 -.870E-01
-.222E+01 0.138E+02 -.775E+03 0.227E+01 -.138E+02 0.774E+03 -.480E-01 -.291E-01 0.519E+00 0.119E-02 0.957E-03 -.871E-01
-.648E+00 -.108E+00 -.787E+03 0.666E+00 0.109E+00 0.787E+03 -.126E-01 0.472E-02 0.455E+00 0.205E-03 -.483E-03 -.868E-01
0.407E+01 0.113E+02 -.777E+03 -.407E+01 -.113E+02 0.777E+03 -.345E-02 -.237E-02 0.427E+00 0.928E-03 0.165E-04 -.872E-01
0.479E+01 -.489E+01 -.780E+03 -.475E+01 0.488E+01 0.780E+03 -.457E-01 0.759E-02 0.518E+00 0.158E-03 0.673E-03 -.869E-01
-.106E+02 -.706E+01 -.778E+03 0.106E+02 0.706E+01 0.777E+03 0.794E-02 -.399E-03 0.446E+00 -.801E-03 -.128E-02 -.871E-01
-.129E+02 0.848E+01 -.755E+03 0.129E+02 -.855E+01 0.755E+03 0.288E-02 0.658E-01 0.525E+00 0.251E-03 0.311E-03 -.876E-01
-.653E+01 -.123E+02 -.749E+03 0.651E+01 0.123E+02 0.749E+03 0.180E-01 -.112E-01 0.401E+00 0.890E-03 -.108E-02 -.875E-01
-.322E+01 0.371E+01 -.777E+03 0.325E+01 -.374E+01 0.777E+03 -.324E-01 0.325E-01 0.521E+00 -.186E-02 0.347E-03 -.876E-01
-.516E+01 -.803E+01 -.783E+03 0.516E+01 0.802E+01 0.783E+03 -.541E-02 0.197E-01 0.447E+00 -.321E-04 -.154E-02 -.870E-01
0.201E+01 0.158E+01 -.782E+03 -.204E+01 -.155E+01 0.782E+03 0.371E-01 -.348E-01 0.512E+00 -.122E-02 0.211E-03 -.875E-01
0.964E+00 -.131E+02 -.772E+03 -.103E+01 0.131E+02 0.772E+03 0.634E-01 -.150E-01 0.537E+00 -.330E-03 -.318E-03 -.873E-01
-.392E+01 0.410E+01 -.790E+03 0.391E+01 -.411E+01 0.790E+03 0.129E-01 0.857E-02 0.371E+00 -.900E-03 0.103E-02 -.870E-01
-.381E+02 0.207E+02 -.243E+04 0.386E+02 -.207E+02 0.243E+04 -.514E+00 0.651E-01 0.879E+00 0.107E-02 -.187E-03 -.284E-01
0.452E+01 0.781E+02 -.256E+04 -.433E+01 -.784E+02 0.256E+04 -.200E+00 0.350E+00 0.979E+00 0.147E-02 0.225E-03 -.264E-01
0.584E+02 0.195E+02 -.244E+04 -.585E+02 -.197E+02 0.244E+04 0.107E+00 0.120E+00 0.200E+01 0.965E-03 0.396E-03 -.238E-01
-.314E+02 0.526E+02 -.260E+04 0.314E+02 -.526E+02 0.260E+04 -.697E-03 0.171E-01 0.690E+00 0.129E-03 0.543E-03 -.265E-01
0.104E+02 -.820E+02 -.253E+04 -.103E+02 0.824E+02 0.253E+04 -.188E+00 -.403E+00 0.816E+00 0.489E-03 -.326E-03 -.270E-01
0.487E+01 -.211E+02 -.263E+04 -.489E+01 0.211E+02 0.263E+04 0.150E-01 0.882E-02 0.929E+00 -.623E-03 0.589E-03 -.261E-01
0.424E+02 -.476E+02 -.259E+04 -.425E+02 0.478E+02 0.259E+04 0.141E+00 -.249E+00 0.737E+00 -.169E-03 0.661E-03 -.262E-01
0.151E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.539E-02 0.236E-01 0.946E+00 0.507E-03 0.344E-03 -.258E-01
0.321E+02 0.408E+02 -.260E+04 -.323E+02 -.412E+02 0.260E+04 0.199E+00 0.369E+00 0.120E+01 -.435E-04 -.560E-04 -.257E-01
0.359E+02 0.674E+01 -.260E+04 -.362E+02 -.673E+01 0.260E+04 0.387E+00 -.162E-01 0.107E+01 -.110E-02 0.386E-03 -.262E-01
-.621E+01 0.165E+02 -.263E+04 0.620E+01 -.165E+02 0.263E+04 0.656E-02 -.322E-02 0.975E+00 -.157E-02 0.343E-03 -.261E-01
-.525E+02 0.995E+01 -.258E+04 0.525E+02 -.994E+01 0.258E+04 -.529E-01 -.102E-01 0.821E+00 -.965E-03 -.171E-03 -.269E-01
-.553E+01 0.269E+01 -.263E+04 0.552E+01 -.276E+01 0.263E+04 -.957E-03 0.660E-01 0.987E+00 0.510E-03 -.647E-03 -.257E-01
-.437E+02 -.558E+02 -.257E+04 0.437E+02 0.558E+02 0.257E+04 0.213E-02 0.360E-01 0.554E+00 0.985E-04 -.119E-02 -.265E-01
-.773E+00 -.312E+02 -.262E+04 0.804E+00 0.311E+02 0.262E+04 -.291E-01 0.283E-01 0.958E+00 -.399E-03 -.602E-03 -.258E-01
-.105E+02 -.206E+02 -.262E+04 0.104E+02 0.206E+02 0.262E+04 0.363E-01 0.126E-05 0.980E+00 -.420E-03 -.296E-03 -.261E-01
-.459E+02 0.908E+02 -.271E+03 0.498E+02 -.980E+02 0.270E+03 -.380E+01 0.713E+01 0.156E+01 0.980E-04 -.163E-03 0.239E-02
-.463E+02 -.655E+02 -.248E+03 0.501E+02 0.713E+02 0.243E+03 -.367E+01 -.562E+01 0.442E+01 0.965E-04 0.455E-04 0.225E-02
-.353E+02 0.811E+00 -.315E+03 0.418E+02 -.447E+00 0.316E+03 -.681E+01 -.377E+00 -.186E+01 0.350E-03 -.176E-04 0.247E-02
0.551E+02 -.775E+02 -.326E+03 -.589E+02 0.846E+02 0.328E+03 0.375E+01 -.718E+01 -.166E+01 -.265E-03 0.398E-03 0.253E-02
0.632E+01 0.293E+02 -.168E+04 -.361E+02 -.228E+02 0.170E+04 0.294E+02 -.654E+01 -.252E+02 0.473E-03 -.276E-03 0.149E-01
0.140E+03 0.633E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.167E+02 0.373E+02 0.527E+01 -.356E-03 -.441E-03 0.156E-01
-.326E+03 0.336E+02 -.144E+04 0.376E+03 -.366E+02 0.143E+04 -.494E+02 0.340E+01 0.746E+01 0.694E-03 -.276E-03 0.152E-01
0.139E+03 -.241E+03 -.143E+04 -.162E+03 0.282E+03 0.145E+04 0.230E+02 -.402E+02 -.193E+02 -.405E-03 0.489E-03 0.156E-01
0.978E+02 0.167E+03 -.146E+04 -.103E+03 -.176E+03 0.146E+04 0.450E+01 0.786E+01 -.176E+01 0.409E-04 -.392E-03 0.153E-01
-----------------------------------------------------------------------------------------------
-.136E+02 0.409E+01 0.352E+02 -.441E-12 -.114E-12 0.318E-11 0.136E+02 -.409E+01 -.317E+02 0.684E-03 -.706E-03 -.355E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08570 6.40094 29.04548 -0.006296 0.006024 -0.140928
9.70011 8.80084 29.04537 -0.001310 -0.003170 -0.143536
8.31450 6.40096 29.04543 0.004339 0.006544 -0.139770
6.92832 8.80124 29.04406 -0.002128 0.003688 -0.167620
12.47156 4.00015 29.04617 -0.006091 -0.001817 -0.131000
11.08528 1.59976 29.04430 -0.014252 -0.002495 -0.165388
9.70009 4.00013 29.04424 -0.001439 -0.002011 -0.165089
2.77052 1.59996 29.04606 -0.006595 0.001498 -0.135325
15.24344 8.80187 29.04441 -0.002294 0.015614 -0.160255
13.85749 6.40116 29.04591 -0.004105 0.009640 -0.131706
12.47187 8.80121 29.04440 0.000553 0.004291 -0.161963
5.54258 6.40112 29.04573 0.000587 0.009387 -0.132377
8.31490 1.59964 29.04428 0.011533 -0.003778 -0.165052
6.92874 4.00022 29.04575 0.005970 0.000471 -0.133951
5.54278 1.59965 29.04600 0.004070 -0.003371 -0.132998
4.15652 4.00031 29.04534 -0.003367 0.002060 -0.145573
12.47168 7.19976 2.26902 -0.002593 -0.018608 0.102474
11.08660 4.80055 2.26874 0.011560 0.003265 0.097569
9.70025 7.20038 2.27071 0.002737 -0.007232 0.137429
2.77250 4.79879 2.27368 0.031523 -0.029826 0.189819
11.08532 9.60083 2.26889 -0.011558 -0.005478 0.098701
4.15595 2.40157 2.27306 -0.013777 0.028763 0.175915
8.31504 9.60118 2.26836 0.013798 -0.000044 0.089393
1.38826 2.40153 2.27146 0.060653 0.027920 0.143542
8.31456 4.80076 2.26811 0.004963 0.007282 0.089501
6.92892 7.20069 2.26839 0.009938 -0.002944 0.095841
5.54072 4.79920 2.27165 -0.034070 -0.022901 0.156719
4.15660 7.19804 2.26957 -0.001001 -0.053480 0.117887
9.70103 2.39905 2.26863 0.016427 -0.018126 0.094821
13.85824 9.60152 2.26856 0.010319 0.006095 0.094261
6.92608 2.40073 2.26950 -0.043603 0.015039 0.112586
11.08614 0.00021 2.26795 0.002543 0.009271 0.083814
5.53271 3.19772 4.53739 0.002216 0.003207 0.028663
4.15892 5.58856 4.54325 0.002859 0.000748 0.037202
2.78401 3.20165 4.55284 -0.002707 -0.001374 0.031750
12.47233 5.59634 4.52579 0.000548 -0.001816 0.038603
6.93445 0.79620 4.51889 0.000405 0.004360 0.033798
11.09054 7.99591 4.52292 0.005128 0.005448 0.028555
4.15796 0.79073 4.52342 0.000111 0.004307 0.039029
13.86296 7.99696 4.51775 0.001518 0.001294 0.033298
9.70173 5.59255 4.52617 -0.000805 -0.007350 0.029503
8.32079 3.18878 4.51234 -0.002215 -0.002250 0.028805
6.93301 5.59986 4.51888 -0.001485 -0.003091 0.033211
11.09095 3.19269 4.51888 -0.001772 -0.002113 0.037255
8.31461 7.99577 4.52416 -0.006689 0.003742 0.029798
1.38492 0.79712 4.51819 -0.001350 0.002223 0.032568
5.54096 7.99987 4.51524 -0.002072 0.000183 0.033652
9.70277 0.79437 4.52897 0.001888 0.003571 0.026123
6.95599 3.98589 6.78006 -0.010919 0.006929 0.015351
5.55516 1.56554 6.81440 -0.005293 0.010298 0.007498
4.15812 3.98149 6.88345 -0.000833 -0.000003 -0.084749
8.32177 1.58483 6.83424 0.000615 0.001035 -0.001732
5.55786 6.40825 6.81171 -0.006629 -0.016732 0.013300
15.24737 8.79121 6.82696 0.002257 0.005690 -0.009552
13.85021 6.40465 6.82030 0.005674 -0.008691 -0.000859
12.47756 8.78762 6.82435 -0.003056 0.000718 -0.010740
2.76530 1.56657 6.81751 0.005858 0.011619 0.006141
12.45376 3.99052 6.82109 0.010380 -0.001399 -0.000564
11.08795 1.58711 6.82702 -0.005750 -0.002643 -0.004202
9.70707 3.98789 6.82919 -0.001645 0.002888 -0.006213
9.70403 8.78226 6.82557 -0.004546 0.000310 -0.009559
8.32206 6.39046 6.83810 -0.003628 -0.002960 0.008488
6.93191 8.78798 6.82344 0.000892 -0.002088 -0.011638
11.08578 6.39058 6.82805 -0.002512 -0.000880 -0.010089
7.23648 3.38826 9.59477 0.110160 -0.088848 -0.078107
7.23264 4.90223 9.23821 0.166121 0.200150 -0.342072
5.18346 4.14579 9.38520 -0.265167 -0.011580 -0.139635
3.79393 4.92107 9.32043 -0.039442 0.003812 0.028890
6.77162 4.22943 9.78885 -0.462646 -0.061173 -1.173012
4.21282 4.06017 9.11998 -0.002455 -0.001697 0.084270
8.48475 4.47239 11.74427 0.920068 0.404163 0.118965
6.44837 5.71387 12.48279 -0.059033 0.904592 -0.154684
7.06303 4.52172 11.96201 -0.381082 -1.346167 1.704949
-----------------------------------------------------------------------------------
total drift: 0.000599 0.000439 -0.006449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1886442108 eV
energy without entropy= -455.1907223132 energy(sigma->0) = -455.18933691
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.203 7.795
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.203 7.795
8 0.376 0.216 7.203 7.795
9 0.376 0.216 7.205 7.797
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.204 7.795
12 0.376 0.216 7.203 7.795
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.377 0.216 7.203 7.796
17 0.367 0.276 7.198 7.840
18 0.366 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.274 7.198 7.838
21 0.367 0.276 7.198 7.840
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.274 7.202 7.842
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.276 7.196 7.840
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.202 7.842
32 0.367 0.276 7.197 7.840
33 0.366 0.274 7.197 7.837
34 0.365 0.273 7.197 7.835
35 0.366 0.274 7.194 7.833
36 0.365 0.273 7.198 7.837
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.367 0.274 7.199 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.838
49 0.379 0.224 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.354 0.239 7.168 7.761
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.213 7.803
54 0.376 0.215 7.202 7.792
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.209 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.204 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.201 7.792
65 1.152 0.616 0.351 2.119
66 1.147 0.631 0.348 2.126
67 1.131 0.711 0.331 2.173
68 1.168 0.623 0.349 2.139
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.625 0.000 0.780
73 0.523 0.697 0.120 1.340
--------------------------------------------------
tot 29.44 21.52 462.35 513.31
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): 6811.060
User time (sec): 5227.877
System time (sec): 1583.182
Elapsed time (sec): 6815.404
Maximum memory used (kb): 219924.
Average memory used (kb): N/A
Minor page faults: 234289
Major page faults: 0
Voluntary context switches: 3383