iterations/neb3_max1_image03_iter19_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.14 11:44:12
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 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79
19 2.79
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79
26 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79
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 2.79 32 2.79
24 2.79
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79
29 2.79
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
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 2.79 28 2.79
20 2.79
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79
17 2.79
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 2.79 28 2.79
27 2.79
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79
31 2.79
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.79
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.79
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79
20 2.79
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.79
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.79 1 2.79 2 2.79
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.79 15 2.79 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 35 2.77
21 2.77 16 2.79 8 2.79 15 2.79
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.79 8 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
35 2.79 8 2.79 5 2.79 6 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.79 14 2.79 7 2.79
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 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 26 2.77
25 2.77 16 2.79 14 2.79 12 2.79
28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 12 2.79 10 2.79 9 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.77
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 0.000 0.078- 37 2.75 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 2.79 13 2.79 11 2.79
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 33 2.77
29 2.78 15 2.79 14 2.79 13 2.79
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.78 6 2.79 9 2.79 4 2.79
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 49 2.77 31 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.79 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 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 2.76 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 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 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- 32 2.76 42 2.76 30 2.77 47 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 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 2.81 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
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 2.81
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 0.352 0.331- 69 0.98 66 1.57 67 2.19
66 0.396 0.511 0.318- 69 0.99 65 1.57 67 2.19 49 2.63
67 0.251 0.431 0.323- 70 1.01 68 1.59 66 2.19 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64
69 0.389 0.440 0.336- 65 0.98 66 0.99
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.531 0.467 0.404-
72 0.284 0.596 0.430-
73 0.400 0.471 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666655640 0.666721600 0.999672220
0.416699560 0.916675470 0.999669870
0.416702130 0.666718660 0.999677680
0.166683130 0.916705120 0.999629070
0.916656790 0.416668630 0.999673580
0.916616900 0.166646910 0.999620430
0.666689780 0.416684360 0.999630050
0.166657710 0.166678540 0.999671200
0.916630980 0.916806270 0.999635200
0.916636940 0.666776540 0.999675630
0.666688660 0.916711730 0.999631500
0.166669460 0.666760410 0.999682820
0.666795520 0.166650730 0.999624790
0.416751970 0.416683340 0.999680630
0.416760350 0.166656880 0.999675360
0.166685120 0.416701850 0.999640070
0.750064630 0.749891340 0.078178340
0.750068400 0.500063350 0.078167030
0.500059920 0.749974940 0.078254610
0.000344810 0.499795420 0.078365640
0.499965430 0.999988430 0.078169230
0.249816340 0.250258570 0.078332960
0.250108920 0.000021640 0.078151540
0.000293870 0.250225160 0.078266720
0.500018730 0.500094370 0.078155390
0.250103480 0.749997530 0.078163860
0.249874020 0.499848680 0.078304460
0.000214990 0.749626300 0.078218660
0.750192800 0.249867640 0.078163670
0.750075150 0.000074040 0.078167330
0.499696270 0.250134390 0.078206820
0.999978410 0.000088880 0.078148600
0.332627360 0.333110670 0.156127700
0.084220050 0.582039090 0.156340170
0.084470630 0.333488750 0.156607690
0.833652680 0.582903480 0.155728880
0.584104040 0.082971480 0.155507400
0.584039110 0.832827300 0.155643220
0.333951850 0.082429990 0.155643630
0.834063040 0.832906790 0.155479430
0.583927390 0.582516180 0.155761510
0.584525970 0.332170580 0.155304390
0.333821790 0.583222530 0.155530110
0.834199530 0.332565700 0.155500080
0.333663550 0.832803990 0.155693600
0.083494250 0.083063900 0.155476790
0.083297120 0.833196470 0.155406850
0.833885230 0.082777190 0.155861810
0.419953080 0.415197510 0.233461070
0.419672060 0.163067090 0.234498330
0.167949620 0.414646400 0.236772950
0.668204470 0.165081290 0.235190360
0.167747260 0.667382460 0.234455130
0.917588160 0.915618260 0.234947160
0.915885160 0.667017810 0.234717890
0.667949490 0.915239870 0.234846980
0.167971270 0.163187960 0.234580610
0.915638250 0.415639840 0.234714400
0.917570910 0.165316350 0.234935100
0.668007190 0.415362850 0.235013310
0.418060150 0.914691690 0.234888330
0.417960050 0.665596570 0.235331830
0.167721770 0.915285210 0.234824680
0.667239730 0.665602000 0.234975980
0.475516930 0.351873600 0.330825470
0.396310340 0.510944990 0.317672490
0.251298980 0.431173150 0.323180590
0.085988890 0.510588540 0.320901040
0.388598210 0.439871660 0.336165850
0.168865030 0.421624010 0.313869430
0.531086160 0.467135770 0.404010230
0.284021260 0.595804960 0.430152500
0.399559430 0.471177730 0.413331400
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66665564 0.66672160 0.99967222
0.41669956 0.91667547 0.99966987
0.41670213 0.66671866 0.99967768
0.16668313 0.91670512 0.99962907
0.91665679 0.41666863 0.99967358
0.91661690 0.16664691 0.99962043
0.66668978 0.41668436 0.99963005
0.16665771 0.16667854 0.99967120
0.91663098 0.91680627 0.99963520
0.91663694 0.66677654 0.99967563
0.66668866 0.91671173 0.99963150
0.16666946 0.66676041 0.99968282
0.66679552 0.16665073 0.99962479
0.41675197 0.41668334 0.99968063
0.41676035 0.16665688 0.99967536
0.16668512 0.41670185 0.99964007
0.75006463 0.74989134 0.07817834
0.75006840 0.50006335 0.07816703
0.50005992 0.74997494 0.07825461
0.00034481 0.49979542 0.07836564
0.49996543 0.99998843 0.07816923
0.24981634 0.25025857 0.07833296
0.25010892 0.00002164 0.07815154
0.00029387 0.25022516 0.07826672
0.50001873 0.50009437 0.07815539
0.25010348 0.74999753 0.07816386
0.24987402 0.49984868 0.07830446
0.00021499 0.74962630 0.07821866
0.75019280 0.24986764 0.07816367
0.75007515 0.00007404 0.07816733
0.49969627 0.25013439 0.07820682
0.99997841 0.00008888 0.07814860
0.33262736 0.33311067 0.15612770
0.08422005 0.58203909 0.15634017
0.08447063 0.33348875 0.15660769
0.83365268 0.58290348 0.15572888
0.58410404 0.08297148 0.15550740
0.58403911 0.83282730 0.15564322
0.33395185 0.08242999 0.15564363
0.83406304 0.83290679 0.15547943
0.58392739 0.58251618 0.15576151
0.58452597 0.33217058 0.15530439
0.33382179 0.58322253 0.15553011
0.83419953 0.33256570 0.15550008
0.33366355 0.83280399 0.15569360
0.08349425 0.08306390 0.15547679
0.08329712 0.83319647 0.15540685
0.83388523 0.08277719 0.15586181
0.41995308 0.41519751 0.23346107
0.41967206 0.16306709 0.23449833
0.16794962 0.41464640 0.23677295
0.66820447 0.16508129 0.23519036
0.16774726 0.66738246 0.23445513
0.91758816 0.91561826 0.23494716
0.91588516 0.66701781 0.23471789
0.66794949 0.91523987 0.23484698
0.16797127 0.16318796 0.23458061
0.91563825 0.41563984 0.23471440
0.91757091 0.16531635 0.23493510
0.66800719 0.41536285 0.23501331
0.41806015 0.91469169 0.23488833
0.41796005 0.66559657 0.23533183
0.16772177 0.91528521 0.23482468
0.66723973 0.66560200 0.23497598
0.47551693 0.35187360 0.33082547
0.39631034 0.51094499 0.31767249
0.25129898 0.43117315 0.32318059
0.08598889 0.51058854 0.32090104
0.38859821 0.43987166 0.33616585
0.16886503 0.42162401 0.31386943
0.53108616 0.46713577 0.40401023
0.28402126 0.59580496 0.43015250
0.39955943 0.47117773 0.41333140
position of ions in cartesian coordinates (Angst):
11.08708226 6.40155214 29.04288721
9.70145098 8.80149349 29.04281894
8.31585640 6.40152392 29.04304584
6.92970819 8.80177817 29.04163360
12.47266387 4.00065929 29.04292672
11.08623871 1.60006648 29.04138259
9.70139183 4.00081032 29.04166207
2.77169152 1.60037018 29.04285758
15.24486572 8.80274937 29.04181169
13.85890449 6.40207965 29.04298628
12.47325614 8.80184164 29.04170420
5.54400063 6.40192478 29.04319517
8.31651523 1.60010316 29.04150926
6.93035067 4.00080053 29.04313154
5.54443440 1.60016221 29.04297844
4.15798713 4.00097825 29.04195318
12.47287669 7.20010948 2.27126919
11.08800951 4.80137678 2.27094060
9.70156290 7.20091217 2.27348501
2.77441379 4.79880424 2.27671070
11.08645258 9.60142596 2.27100452
4.15698465 2.40286693 2.27576127
2.77305254 0.00020778 2.27049058
1.39036877 2.40254614 2.27383684
8.31590579 4.80167462 2.27060243
6.93044608 7.20112907 2.27084851
5.54121443 4.79931562 2.27493328
4.15789949 7.19756469 2.27244058
9.70244132 2.39911340 2.27084299
8.31641861 0.00071090 2.27094932
6.92669006 2.40167461 2.27209660
11.08715333 0.00085338 2.27040517
5.53438862 3.19837444 4.53588595
4.16024386 5.58846989 4.54205872
2.78519564 3.20200459 4.54983082
12.47392019 5.59676936 4.52429927
6.93585133 0.79665374 4.51786474
11.09191970 7.99642218 4.52181064
4.15943729 0.79145460 4.52182255
13.86435065 7.99718540 4.51705215
9.70309389 5.59305068 4.52524725
8.32195197 3.18934813 4.51196681
6.93411373 5.59983273 4.51852452
11.09224809 3.19314189 4.51765208
8.31590169 7.99619837 4.52327430
1.38615298 0.79754111 4.51697545
5.54228981 7.99996678 4.51494352
9.70407336 0.79478826 4.52816121
6.95760444 3.98653428 6.78260673
5.55681642 1.56569471 6.81274163
4.16061223 3.98124277 6.87882482
8.32343601 1.58503412 6.83284677
5.55939839 6.40789742 6.81148657
15.24889221 8.79134265 6.82578122
13.85190705 6.40439622 6.81912038
12.47907565 8.78770952 6.82287075
2.76690497 1.56685524 6.81513206
12.45566838 3.99078132 6.81901898
11.08943983 1.58729106 6.82543085
9.70867210 3.98812179 6.82770304
9.70553872 8.78244615 6.82407207
8.32358258 6.39075013 6.83695681
6.93335229 8.78814486 6.82222288
11.08735156 6.39080226 6.82661851
7.22260235 3.37852741 9.61127720
7.22625111 4.90585725 9.22915143
5.17631346 4.13992497 9.38917501
3.78377227 4.90243478 9.32294859
6.74675604 4.22344404 9.76642811
4.20944132 4.04823855 9.11866337
8.47764293 4.48522140 11.73747085
6.45173031 5.72064340 12.49696680
7.04182563 4.52403043 12.00827330
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4764 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4220255E+04 (-0.2538485E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.169214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211231
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -400238.70449197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12578454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00123097
eigenvalues EBANDS = 2457.90651532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.25540699 eV
energy without entropy = 4220.25417601 energy(sigma->0) = 4220.25499666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4325709E+04 (-0.3927284E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.169214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211231
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -400238.70449197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12578454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00265372
eigenvalues EBANDS = -1867.79889347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.45388650 eV
energy without entropy = -105.45123278 energy(sigma->0) = -105.45300192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3211964E+03 (-0.3007733E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.169214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211231
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -400238.70449197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12578454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01341953
eigenvalues EBANDS = -2189.01135129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.65027107 eV
energy without entropy = -426.66369059 energy(sigma->0) = -426.65474424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8537169E+01 (-0.8426986E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.169214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211231
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -400238.70449197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12578454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01577447
eigenvalues EBANDS = -2197.55087503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18743987 eV
energy without entropy = -435.20321434 energy(sigma->0) = -435.19269803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2845049E+00 (-0.2838520E+00)
number of electron 674.0000014 magnetization 69.8836814
augmentation part 188.3678687 magnetization 53.5964373
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.169214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10093E+02 rms(broyden)= 0.10092E+02
rms(prec ) = 0.10166E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211231
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -400238.70449197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12578454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01562455
eigenvalues EBANDS = -2197.83523001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.47194477 eV
energy without entropy = -435.48756932 energy(sigma->0) = -435.47715295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.4687471E+02 (-0.1076928E+02)
number of electron 674.0000015 magnetization 67.0534986
augmentation part 199.5214502 magnetization 51.1655095
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.862946 electrons x Angstroem
Tr[quadrupol] -14388.504344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021786 eV
added-field ion interaction 10.483608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72934E+01 rms(broyden)= 0.72928E+01
rms(prec ) = 0.78124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.11400336
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399384.17967515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.31204088
PAW double counting = 52180.64461865 -50472.82493557
entropy T*S EENTRO = 0.01752337
eigenvalues EBANDS = -2931.10314214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.59723450 eV
energy without entropy = -388.61475787 energy(sigma->0) = -388.60307562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.4241296E+03 (-0.4604891E+02)
number of electron 674.0000013 magnetization 65.5041117
augmentation part 181.2439114 magnetization 44.7963251
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.655973 electrons x Angstroem
Tr[quadrupol] -14398.314716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.296079 eV
added-field ion interaction -339.027864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14980E+02 rms(broyden)= 0.14980E+02
rms(prec ) = 0.20167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
1.0722 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1013.32823800
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -400271.99578521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.23352616
PAW double counting = 56177.14068075 -54502.61598720
entropy T*S EENTRO = -0.01106947
eigenvalues EBANDS = -2076.22875687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -812.72682176 eV
energy without entropy = -812.71575229 energy(sigma->0) = -812.72313193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10034
total energy-change (2. order) : 0.3131999E+03 (-0.1204942E+02)
number of electron 674.0000015 magnetization 62.6788360
augmentation part 195.7858731 magnetization 50.4747449
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.455059 electrons x Angstroem
Tr[quadrupol] -14405.849001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.176333 eV
added-field ion interaction 110.400609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91901E+01 rms(broyden)= 0.91897E+01
rms(prec ) = 0.10384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
1.4116 0.3353 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.87645755
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399973.40944681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.98389512
PAW double counting = 58174.51010600 -56524.89073181
entropy T*S EENTRO = -0.01671191
eigenvalues EBANDS = -2487.00279512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.52689487 eV
energy without entropy = -499.51018297 energy(sigma->0) = -499.52132424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.8961298E+02 (-0.6810025E+01)
number of electron 674.0000015 magnetization 60.2940817
augmentation part 200.8302031 magnetization 48.1254363
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.101558 electrons x Angstroem
Tr[quadrupol] -14382.482814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -3.354868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54757E+01 rms(broyden)= 0.54756E+01
rms(prec ) = 0.71396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
1.6948 0.6293 0.3848 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29701174
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399337.13791371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67567345
PAW double counting = 60957.34847380 -59337.71595518
entropy T*S EENTRO = 0.00219835
eigenvalues EBANDS = -2894.80573527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91391472 eV
energy without entropy = -409.91611307 energy(sigma->0) = -409.91464750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) : 0.7599576E+01 (-0.4524858E+01)
number of electron 674.0000015 magnetization 58.6228637
augmentation part 199.8125944 magnetization 44.4192682
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.577391 electrons x Angstroem
Tr[quadrupol] -14410.241138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.194343 eV
added-field ion interaction -62.071724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48419E+01 rms(broyden)= 0.48414E+01
rms(prec ) = 0.68985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
1.8441 0.6751 0.3861 0.3861 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.38611361
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399978.96961679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81999398
PAW double counting = 61431.93523601 -59804.95578169
entropy T*S EENTRO = -0.00722452
eigenvalues EBANDS = -2193.94539170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.31433899 eV
energy without entropy = -402.30711447 energy(sigma->0) = -402.31193081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) : 0.1836709E+02 (-0.2363406E+01)
number of electron 674.0000015 magnetization 56.8903431
augmentation part 199.4663039 magnetization 40.5968841
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.202573 electrons x Angstroem
Tr[quadrupol] -14422.855914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042309 eV
added-field ion interaction -46.901952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42062E+01 rms(broyden)= 0.42059E+01
rms(prec ) = 0.52124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.1303 0.7070 0.4111 0.4111 0.1279 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.70791969
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -400252.23022840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.02023952
PAW double counting = 61923.77554805 -60298.08950589
entropy T*S EENTRO = -0.01496170
eigenvalues EBANDS = -1919.53859719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94725383 eV
energy without entropy = -383.93229213 energy(sigma->0) = -383.94226659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) : 0.1042359E+02 (-0.7730317E+00)
number of electron 674.0000015 magnetization 55.8871823
augmentation part 200.4916072 magnetization 39.7079500
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.266018 electrons x Angstroem
Tr[quadrupol] -14413.674073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002070 eV
added-field ion interaction -12.756154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26267E+01 rms(broyden)= 0.26258E+01
rms(prec ) = 0.32686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
2.0872 0.5901 0.5901 0.4002 0.4002 0.1271 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89395693
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -400036.00372225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56279351
PAW double counting = 62707.77857818 -61091.41266026
entropy T*S EENTRO = -0.00165112
eigenvalues EBANDS = -2147.76329092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.52366382 eV
energy without entropy = -373.52201270 energy(sigma->0) = -373.52311345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) :-0.6563946E+00 (-0.3491753E+00)
number of electron 674.0000015 magnetization 55.2162597
augmentation part 200.8290556 magnetization 39.3780751
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.111161 electrons x Angstroem
Tr[quadrupol] -14407.784984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 3.672098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21774E+01 rms(broyden)= 0.21773E+01
rms(prec ) = 0.26859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5947
2.0823 0.5184 0.5184 0.4790 0.4790 0.1273 0.3345 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32391777
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399896.77639043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11071263
PAW double counting = 62560.75058008 -60943.79128087
entropy T*S EENTRO = -0.00200268
eigenvalues EBANDS = -2303.21792708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.18005847 eV
energy without entropy = -374.17805579 energy(sigma->0) = -374.17939091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.4687004E+00 (-0.1267488E+00)
number of electron 674.0000015 magnetization 53.8286563
augmentation part 200.8845735 magnetization 37.7469559
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.239378 electrons x Angstroem
Tr[quadrupol] -14404.504707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001676 eV
added-field ion interaction 9.336077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13821E+01 rms(broyden)= 0.13820E+01
rms(prec ) = 0.15742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
2.1107 0.7791 0.7791 0.5324 0.4239 0.4239 0.1273 0.2427 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.98658112
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399824.96721521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49478259
PAW double counting = 62521.72201317 -60904.46384279
entropy T*S EENTRO = -0.01048237
eigenvalues EBANDS = -2378.89552671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.71135810 eV
energy without entropy = -373.70087573 energy(sigma->0) = -373.70786398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.4415594E+01 (-0.1410597E+00)
number of electron 674.0000015 magnetization 51.6224558
augmentation part 201.0330192 magnetization 35.7329671
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.428234 electrons x Angstroem
Tr[quadrupol] -14398.977302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005365 eV
added-field ion interaction 25.645531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12161E+01 rms(broyden)= 0.12160E+01
rms(prec ) = 0.13273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
2.0871 0.9903 0.9903 0.5163 0.5163 0.3577 0.3577 0.1273 0.2476 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.29234719
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399713.18905161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96791500
PAW double counting = 62569.48914454 -60952.74140847
entropy T*S EENTRO = -0.00394331
eigenvalues EBANDS = -2507.36428725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.12695181 eV
energy without entropy = -378.12300850 energy(sigma->0) = -378.12563737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.5685729E+01 (-0.1420696E+00)
number of electron 674.0000015 magnetization 48.9416305
augmentation part 201.0047882 magnetization 33.5833325
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.690274 electrons x Angstroem
Tr[quadrupol] -14396.042495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013940 eV
added-field ion interaction 51.635901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13381E+01 rms(broyden)= 0.13380E+01
rms(prec ) = 0.16260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
1.7709 1.1858 1.1858 0.6890 0.6890 0.3990 0.3990 0.1273 0.2919 0.2547
0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.27414271
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399646.94714494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.77288533
PAW double counting = 62550.94968644 -60933.01044386
entropy T*S EENTRO = -0.02008803
eigenvalues EBANDS = -2603.25405027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81268051 eV
energy without entropy = -383.79259248 energy(sigma->0) = -383.80598450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11142
total energy-change (2. order) :-0.4650706E+01 (-0.1970191E+00)
number of electron 674.0000015 magnetization 47.1077898
augmentation part 200.6147240 magnetization 32.3275788
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.903053 electrons x Angstroem
Tr[quadrupol] -14395.021566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023858 eV
added-field ion interaction 45.997816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95683E+00 rms(broyden)= 0.95680E+00
rms(prec ) = 0.10535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
1.8016 1.8016 0.8354 0.6835 0.6835 0.5667 0.3700 0.3700 0.1273 0.2531
0.2317 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.62613867
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399654.88181345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.97389349
PAW double counting = 62439.80359886 -60818.83242220
entropy T*S EENTRO = 0.00170647
eigenvalues EBANDS = -2594.57682008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.46338615 eV
energy without entropy = -388.46509262 energy(sigma->0) = -388.46395497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) :-0.2715197E+01 (-0.6166075E-01)
number of electron 674.0000015 magnetization 44.8114114
augmentation part 200.5146959 magnetization 30.4604279
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.007465 electrons x Angstroem
Tr[quadrupol] -14394.186563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029694 eV
added-field ion interaction 39.292503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66430E+00 rms(broyden)= 0.66428E+00
rms(prec ) = 0.69335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
1.9161 1.9161 0.8373 0.8373 0.6682 0.6682 0.4007 0.4007 0.1273 0.3492
0.2449 0.2449 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.91499023
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399653.02735047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.98245644
PAW double counting = 62430.37392890 -60808.69887982
entropy T*S EENTRO = -0.00713304
eigenvalues EBANDS = -2591.13892762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.17858328 eV
energy without entropy = -391.17145023 energy(sigma->0) = -391.17620559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) :-0.3097346E+01 (-0.5512273E-01)
number of electron 674.0000015 magnetization 42.4965346
augmentation part 200.5771040 magnetization 28.8414324
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.069593 electrons x Angstroem
Tr[quadrupol] -14392.553935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033469 eV
added-field ion interaction 35.333016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74458E+00 rms(broyden)= 0.74455E+00
rms(prec ) = 0.83528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
2.0721 2.0721 0.8255 0.8255 0.7455 0.7455 0.5088 0.3986 0.3986 0.1273
0.3337 0.2426 0.2426 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.95172729
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399625.25218480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74825626
PAW double counting = 62476.79775306 -60855.80989933
entropy T*S EENTRO = -0.01094171
eigenvalues EBANDS = -2615.12297202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.27592915 eV
energy without entropy = -394.26498743 energy(sigma->0) = -394.27228191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.2041882E+01 (-0.5158966E-01)
number of electron 674.0000015 magnetization 38.6121635
augmentation part 200.5137520 magnetization 25.7246381
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.087284 electrons x Angstroem
Tr[quadrupol] -14392.946092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034586 eV
added-field ion interaction 52.137708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71877E+00 rms(broyden)= 0.71874E+00
rms(prec ) = 0.82790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.3041 2.3041 1.0793 1.0793 0.6612 0.6612 0.6667 0.3859 0.3859 0.3852
0.1273 0.3092 0.2398 0.2398 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.75530329
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399624.39355669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.27728816
PAW double counting = 62463.90333696 -60843.08757667
entropy T*S EENTRO = -0.01154978
eigenvalues EBANDS = -2633.18338827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.31781089 eV
energy without entropy = -396.30626112 energy(sigma->0) = -396.31396097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.3936340E+01 (-0.1228905E+00)
number of electron 674.0000015 magnetization 34.6914012
augmentation part 200.4084295 magnetization 23.2481268
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.030298 electrons x Angstroem
Tr[quadrupol] -14393.747137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031055 eV
added-field ion interaction 52.479122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69265E+00 rms(broyden)= 0.69263E+00
rms(prec ) = 0.78303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7550
2.6274 2.4825 1.1782 1.1782 0.6511 0.6511 0.6749 0.4800 0.3872 0.3872
0.1273 0.3463 0.1929 0.2404 0.2404 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.10024759
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399640.89746225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.46808935
PAW double counting = 62391.17261316 -60769.83535419
entropy T*S EENTRO = -0.01006904
eigenvalues EBANDS = -2618.67454732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.25415059 eV
energy without entropy = -400.24408155 energy(sigma->0) = -400.25079424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12322
total energy-change (2. order) :-0.3339846E+01 (-0.1138816E+00)
number of electron 674.0000015 magnetization 29.1264690
augmentation part 200.2641341 magnetization 19.0817433
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.931909 electrons x Angstroem
Tr[quadrupol] -14394.362248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025407 eV
added-field ion interaction 44.687122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59323E+00 rms(broyden)= 0.59322E+00
rms(prec ) = 0.67540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
4.1799 2.2473 1.2544 1.2544 0.6550 0.6550 0.7064 0.7064 0.3924 0.3924
0.3972 0.1273 0.3021 0.2441 0.2408 0.1925 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.31389609
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399658.04960361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.11926598
PAW double counting = 62308.21413402 -60686.20924229
entropy T*S EENTRO = -0.01668981
eigenvalues EBANDS = -2595.38808902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.59399654 eV
energy without entropy = -403.57730673 energy(sigma->0) = -403.58843327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12925
total energy-change (2. order) :-0.4424085E+01 (-0.1801030E+00)
number of electron 674.0000015 magnetization 25.3245118
augmentation part 200.1049600 magnetization 17.3207149
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.749032 electrons x Angstroem
Tr[quadrupol] -14395.481460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016414 eV
added-field ion interaction 35.917763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68628E+00 rms(broyden)= 0.68627E+00
rms(prec ) = 0.84426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
5.0363 2.2712 1.3103 1.3103 0.6669 0.6669 0.6912 0.6912 0.4713 0.3906
0.3906 0.1273 0.3078 0.3078 0.2389 0.2389 0.1931 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.55352970
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399679.30670765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.97975215
PAW double counting = 62211.28012167 -60588.75746837
entropy T*S EENTRO = -0.02474992
eigenvalues EBANDS = -2567.16489094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.01808126 eV
energy without entropy = -407.99333135 energy(sigma->0) = -408.00983129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) :-0.1892094E+01 (-0.7917795E-01)
number of electron 674.0000015 magnetization 24.0335961
augmentation part 199.9954818 magnetization 17.7801582
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.637303 electrons x Angstroem
Tr[quadrupol] -14398.183975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011882 eV
added-field ion interaction 53.377842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67564E+00 rms(broyden)= 0.67563E+00
rms(prec ) = 0.82629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8207
5.0660 2.2789 1.3163 1.3163 0.6683 0.6683 0.6851 0.6851 0.4748 0.3905
0.3905 0.1273 0.3092 0.3092 0.2387 0.2387 0.1931 0.1918 0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.01814084
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399707.49392406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57861620
PAW double counting = 62140.64436644 -60517.89721363
entropy T*S EENTRO = -0.02080500
eigenvalues EBANDS = -2557.16168778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91017488 eV
energy without entropy = -409.88936988 energy(sigma->0) = -409.90323988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.5925975E+00 (-0.1092050E-01)
number of electron 674.0000015 magnetization 24.8592909
augmentation part 199.9585884 magnetization 19.2266660
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.597706 electrons x Angstroem
Tr[quadrupol] -14399.522338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010452 eV
added-field ion interaction 60.761422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62509E+00 rms(broyden)= 0.62509E+00
rms(prec ) = 0.74966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
5.0355 2.2583 1.3019 1.3019 0.6931 0.6754 0.6754 0.7055 0.7055 0.5460
0.3896 0.3896 0.1273 0.3337 0.3337 0.2402 0.2402 0.2321 0.1931 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.40315172
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399721.68958767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05072198
PAW double counting = 62110.90925459 -60488.08802542
entropy T*S EENTRO = -0.02068724
eigenvalues EBANDS = -2550.48993243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50277237 eV
energy without entropy = -410.48208514 energy(sigma->0) = -410.49587663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.2054804E+00 (-0.2600769E-02)
number of electron 674.0000015 magnetization 25.9019216
augmentation part 199.9709408 magnetization 19.8344273
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.667890 electrons x Angstroem
Tr[quadrupol] -14399.453061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013050 eV
added-field ion interaction 73.874422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59505E+00 rms(broyden)= 0.59505E+00
rms(prec ) = 0.70210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
4.9929 2.2494 1.4497 1.2935 1.2935 0.6819 0.6819 0.7243 0.7243 0.5685
0.3899 0.3899 0.3495 0.3495 0.1273 0.2450 0.2450 0.2377 0.2377 0.1930
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.51355225
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399714.96952807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18038009
PAW double counting = 62128.01050540 -60505.19918710
entropy T*S EENTRO = -0.02343217
eigenvalues EBANDS = -2570.23191451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29729201 eV
energy without entropy = -410.27385984 energy(sigma->0) = -410.28948128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) : 0.2322565E+00 (-0.3362042E-02)
number of electron 674.0000015 magnetization 28.4221222
augmentation part 199.9825876 magnetization 21.7858118
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.736456 electrons x Angstroem
Tr[quadrupol] -14399.356315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015867 eV
added-field ion interaction 85.853059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56544E+00 rms(broyden)= 0.56544E+00
rms(prec ) = 0.65975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
4.9547 3.0308 2.2433 1.2913 1.2913 0.7927 0.7927 0.6840 0.6840 0.5554
0.5554 0.3899 0.3899 0.3705 0.1273 0.2969 0.2680 0.2394 0.2394 0.1932
0.1914 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.48937267
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399707.09594503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36139427
PAW double counting = 62144.42943084 -60521.60587280
entropy T*S EENTRO = -0.02466434
eigenvalues EBANDS = -2590.04108318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06503548 eV
energy without entropy = -410.04037114 energy(sigma->0) = -410.05681403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) : 0.2983623E+00 (-0.9137985E-02)
number of electron 674.0000015 magnetization 32.4753523
augmentation part 200.0048183 magnetization 24.5716028
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.759535 electrons x Angstroem
Tr[quadrupol] -14396.772156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016877 eV
added-field ion interaction 61.349352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65071E+00 rms(broyden)= 0.65071E+00
rms(prec ) = 0.79946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
5.7905 5.1392 2.2911 1.3454 1.3454 0.9056 0.9056 0.6640 0.6640 0.6320
0.6320 0.3901 0.3901 0.4556 0.1273 0.3239 0.3239 0.2434 0.2434 0.2415
0.1931 0.1898 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.98465589
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399686.97112489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.82669699
PAW double counting = 62167.41766934 -60544.58852908
entropy T*S EENTRO = -0.02116598
eigenvalues EBANDS = -2585.83720760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76667323 eV
energy without entropy = -409.74550725 energy(sigma->0) = -409.75961790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12663
total energy-change (2. order) : 0.6879940E+00 (-0.1264567E-01)
number of electron 674.0000015 magnetization 29.7071048
augmentation part 200.0122366 magnetization 20.1133930
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.842397 electrons x Angstroem
Tr[quadrupol] -14394.589514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020761 eV
added-field ion interaction 52.961886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68454E+00 rms(broyden)= 0.68453E+00
rms(prec ) = 0.83459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
5.2971 4.4261 2.2726 1.3503 1.3503 0.9029 0.9029 0.6672 0.6672 0.6330
0.6330 0.3479 0.3902 0.3902 0.4450 0.1273 0.3228 0.3228 0.2428 0.2428
0.2434 0.1931 0.1898 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.59330589
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399665.85325088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.84344713
PAW double counting = 62193.23058523 -60570.41096494
entropy T*S EENTRO = -0.01163890
eigenvalues EBANDS = -2598.89249488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07867926 eV
energy without entropy = -409.06704036 energy(sigma->0) = -409.07479962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.6402978E+00 (-0.5682749E-02)
number of electron 674.0000015 magnetization 18.3665761
augmentation part 199.9992595 magnetization 9.8154998
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.726626 electrons x Angstroem
Tr[quadrupol] -14395.355858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015446 eV
added-field ion interaction 39.179307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72753E+00 rms(broyden)= 0.72753E+00
rms(prec ) = 0.91049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
7.9324 2.6205 2.6205 2.2688 1.4585 1.4585 0.9463 0.9463 0.6657 0.6657
0.6742 0.6070 0.4940 0.3898 0.3898 0.1273 0.3267 0.3267 0.2859 0.2480
0.2410 0.2410 0.1931 0.1899 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.81604199
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399680.73016505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.16489731
PAW double counting = 62167.30712950 -60544.47077936
entropy T*S EENTRO = -0.01997211
eigenvalues EBANDS = -2570.20846140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71897703 eV
energy without entropy = -409.69900491 energy(sigma->0) = -409.71231965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16003
total energy-change (2. order) :-0.2294413E+01 (-0.1366025E+00)
number of electron 674.0000015 magnetization 9.6612693
augmentation part 199.8753046 magnetization 6.0602910
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.210243 electrons x Angstroem
Tr[quadrupol] -14400.739314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001293 eV
added-field ion interaction 5.690593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80583E+00 rms(broyden)= 0.80580E+00
rms(prec ) = 0.96375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
10.4691 3.0319 3.0319 2.2862 1.4644 1.4644 0.9442 0.9442 0.6651 0.6651
0.6424 0.6424 0.5169 0.3896 0.3896 0.1273 0.3350 0.3350 0.3128 0.2495
0.2408 0.2408 0.1931 0.1896 0.2046 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34148100
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399771.05126165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07608692
PAW double counting = 62033.13648708 -60410.14065002
entropy T*S EENTRO = -0.00479670
eigenvalues EBANDS = -2446.79306839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01338966 eV
energy without entropy = -412.00859296 energy(sigma->0) = -412.01179076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15255
total energy-change (2. order) :-0.1385563E+01 (-0.4768465E-01)
number of electron 674.0000015 magnetization 2.6513903
augmentation part 199.8065281 magnetization 1.1062234
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.069389 electrons x Angstroem
Tr[quadrupol] -14405.669211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -1.671095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47935E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.52470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
13.1522 3.0398 3.0398 2.2425 1.4630 1.4630 0.9024 0.9024 0.6647 0.6647
0.6904 0.6904 0.4999 0.3899 0.3899 0.1273 0.3588 0.3588 0.2982 0.2982
0.2431 0.2431 0.2408 0.1931 0.1761 0.1896 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98094532
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399843.02962134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66343126
PAW double counting = 61942.25846275 -60318.94177942
entropy T*S EENTRO = 0.01607667
eigenvalues EBANDS = -2367.76880029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39895294 eV
energy without entropy = -413.41502961 energy(sigma->0) = -413.40431183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14334
total energy-change (2. order) :-0.1550124E+01 (-0.3009275E-01)
number of electron 674.0000015 magnetization 4.4441549
augmentation part 199.8069619 magnetization 4.1784153
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.272836 electrons x Angstroem
Tr[quadrupol] -14409.423138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002178 eV
added-field ion interaction -16.339275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41474E+00 rms(broyden)= 0.41473E+00
rms(prec ) = 0.42765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
13.0909 2.8701 2.8701 2.1517 1.5201 1.5201 0.8522 0.8522 0.6629 0.6629
0.6875 0.6875 0.4867 0.4867 0.4874 0.3895 0.3895 0.1273 0.3396 0.3242
0.2924 0.2477 0.2410 0.2410 0.1931 0.1899 0.1756 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.31072781
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399894.05228204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22134313
PAW double counting = 61905.29336631 -60281.98009448
entropy T*S EENTRO = 0.00642231
eigenvalues EBANDS = -2302.17089211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94907696 eV
energy without entropy = -414.95549928 energy(sigma->0) = -414.95121773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.1615132E+00 (-0.3074012E-02)
number of electron 674.0000015 magnetization 6.9067090
augmentation part 199.8320809 magnetization 6.3302805
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.209416 electrons x Angstroem
Tr[quadrupol] -14408.553998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001283 eV
added-field ion interaction -16.915003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31092E+00 rms(broyden)= 0.31092E+00
rms(prec ) = 0.32270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
14.2570 3.0178 3.0178 1.9558 1.7284 1.7284 0.9980 0.9980 0.8646 0.8646
0.6658 0.6658 0.5763 0.5634 0.5634 0.3897 0.3897 0.1273 0.3637 0.3288
0.3207 0.2707 0.2416 0.2416 0.2465 0.1931 0.1899 0.1753 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.73589493
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399880.20400310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98364218
PAW double counting = 61954.33505517 -60331.53091568
entropy T*S EENTRO = 0.00584026
eigenvalues EBANDS = -2314.85843602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11059015 eV
energy without entropy = -415.11643041 energy(sigma->0) = -415.11253691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12889
total energy-change (2. order) :-0.6040707E+00 (-0.1186585E-01)
number of electron 674.0000015 magnetization 4.3993839
augmentation part 199.8961299 magnetization 3.3382061
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.215086 electrons x Angstroem
Tr[quadrupol] -14408.221845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001353 eV
added-field ion interaction -19.298168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29706E+00 rms(broyden)= 0.29705E+00
rms(prec ) = 0.31540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
16.2078 3.0226 3.0226 1.8631 1.8631 1.8003 1.0847 1.0847 0.8618 0.8618
0.6645 0.6645 0.5844 0.5844 0.5227 0.3898 0.3898 0.4120 0.1273 0.3263
0.3263 0.3023 0.2414 0.2414 0.2483 0.2483 0.1931 0.1899 0.1753 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.35265948
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399866.65977910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22058396
PAW double counting = 62020.50561417 -60398.65713293
entropy T*S EENTRO = 0.00680539
eigenvalues EBANDS = -2324.90574397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71466089 eV
energy without entropy = -415.72146628 energy(sigma->0) = -415.71692935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) :-0.3441112E+00 (-0.6077634E-02)
number of electron 674.0000015 magnetization 1.9547264
augmentation part 199.9292690 magnetization 1.3737253
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.417630 electrons x Angstroem
Tr[quadrupol] -14410.276489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005103 eV
added-field ion interaction -23.764454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21693E+00 rms(broyden)= 0.21693E+00
rms(prec ) = 0.23584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
18.4612 2.9042 2.9042 1.9938 1.9938 1.6417 1.1799 1.1799 0.8909 0.8909
0.6648 0.6648 0.6481 0.6481 0.4965 0.4965 0.3898 0.3898 0.3647 0.3595
0.1273 0.3182 0.2798 0.2461 0.2415 0.2415 0.2235 0.1931 0.1899 0.1753
0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.88262483
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399880.76123966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70898320
PAW double counting = 62020.69638805 -60399.29492265
entropy T*S EENTRO = 0.00557539
eigenvalues EBANDS = -2305.71851332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05877206 eV
energy without entropy = -416.06434745 energy(sigma->0) = -416.06063052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.2292791E+00 (-0.3382852E-02)
number of electron 674.0000015 magnetization 0.4076037
augmentation part 199.9709346 magnetization 0.3331056
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.452212 electrons x Angstroem
Tr[quadrupol] -14411.025684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005983 eV
added-field ion interaction -32.478472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25130E+00 rms(broyden)= 0.25130E+00
rms(prec ) = 0.30054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
20.4177 2.7664 2.7664 2.1791 2.1791 1.4679 1.3136 1.3136 0.9261 0.9261
0.6657 0.6657 0.7066 0.7066 0.3897 0.3897 0.4635 0.4635 0.4755 0.3628
0.1273 0.3140 0.2962 0.2555 0.2412 0.2412 0.2477 0.1931 0.1899 0.1697
0.1749 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.16772667
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399886.73794458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37243186
PAW double counting = 62013.06644671 -60391.88732886
entropy T*S EENTRO = 0.00380254
eigenvalues EBANDS = -2290.69551758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28805113 eV
energy without entropy = -416.29185368 energy(sigma->0) = -416.28931865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.3598130E-01 (-0.2048000E-02)
number of electron 674.0000015 magnetization 0.7463842
augmentation part 200.0199053 magnetization 0.9770489
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.491334 electrons x Angstroem
Tr[quadrupol] -14411.738851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007063 eV
added-field ion interaction -23.560549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23268E+00 rms(broyden)= 0.23268E+00
rms(prec ) = 0.28372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
20.8357 2.7772 2.7772 2.2451 2.2451 1.4486 1.3826 1.3826 0.9334 0.9334
0.6667 0.6667 0.7033 0.7033 0.5562 0.4819 0.4819 0.3896 0.3896 0.3995
0.1273 0.3242 0.3242 0.2923 0.2406 0.2406 0.2461 0.2461 0.1931 0.1899
0.1753 0.1699 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.08456959
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399877.67388016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17331242
PAW double counting = 62018.17074423 -60397.28961746
entropy T*S EENTRO = 0.00357172
eigenvalues EBANDS = -2308.21506488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32403243 eV
energy without entropy = -416.32760415 energy(sigma->0) = -416.32522301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10482
total energy-change (2. order) :-0.1361380E+00 (-0.1124705E-02)
number of electron 674.0000015 magnetization 1.5027834
augmentation part 200.0445453 magnetization 1.6560014
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.437613 electrons x Angstroem
Tr[quadrupol] -14411.246636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005603 eV
added-field ion interaction -15.761811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19999E+00 rms(broyden)= 0.19999E+00
rms(prec ) = 0.25053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
21.0646 2.7991 2.7991 2.3278 2.3278 1.5037 1.4393 1.4393 0.9412 0.9412
0.8005 0.8005 0.6663 0.6663 0.5762 0.5762 0.5686 0.3898 0.3898 0.4271
0.1273 0.3479 0.3162 0.3162 0.2741 0.2484 0.2412 0.2412 0.2392 0.1931
0.1899 0.1753 0.1705 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.88476743
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399859.33440037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94341308
PAW double counting = 62029.07189238 -60408.32355767
entropy T*S EENTRO = 0.00367746
eigenvalues EBANDS = -2334.12829485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46017043 eV
energy without entropy = -416.46384789 energy(sigma->0) = -416.46139625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.1543561E+00 (-0.1886439E-02)
number of electron 674.0000015 magnetization 1.8734402
augmentation part 200.0728210 magnetization 1.8538604
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.361565 electrons x Angstroem
Tr[quadrupol] -14409.565274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003825 eV
added-field ion interaction -20.574182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13214E+00 rms(broyden)= 0.13214E+00
rms(prec ) = 0.15970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
21.0337 2.8095 2.8095 2.3556 2.3556 1.5979 1.4470 1.4470 1.0014 1.0014
0.8518 0.8518 0.6651 0.6651 0.5846 0.5846 0.5404 0.3898 0.3898 0.4152
0.4152 0.3565 0.1273 0.3080 0.3080 0.2655 0.2475 0.2413 0.2413 0.2356
0.1931 0.1899 0.1753 0.1702 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.07417396
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399824.98659652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66239343
PAW double counting = 62041.31161595 -60420.63267898
entropy T*S EENTRO = 0.00293054
eigenvalues EBANDS = -2363.46869698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61452650 eV
energy without entropy = -416.61745703 energy(sigma->0) = -416.61550334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10893
total energy-change (2. order) :-0.1760073E+00 (-0.9908629E-03)
number of electron 674.0000015 magnetization 1.8656893
augmentation part 200.0940853 magnetization 1.7444463
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.286063 electrons x Angstroem
Tr[quadrupol] -14408.404805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002394 eV
added-field ion interaction -18.838421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10618E+00 rms(broyden)= 0.10618E+00
rms(prec ) = 0.12449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
21.1813 2.7857 2.7857 2.4358 2.4358 1.9351 1.3592 1.3592 1.0882 1.0882
0.8607 0.8607 0.6650 0.6650 0.5960 0.5960 0.5210 0.5210 0.5292 0.3897
0.3897 0.3742 0.1273 0.3220 0.3220 0.2907 0.2611 0.2476 0.2413 0.2413
0.2355 0.1931 0.1899 0.1753 0.1702 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.81136641
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399797.99101121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39769867
PAW double counting = 62046.11829747 -60425.45524026
entropy T*S EENTRO = 0.00248395
eigenvalues EBANDS = -2392.09646097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79053384 eV
energy without entropy = -416.79301779 energy(sigma->0) = -416.79136182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10903
total energy-change (2. order) :-0.1251176E+00 (-0.7262247E-03)
number of electron 674.0000015 magnetization 1.8165494
augmentation part 200.1169621 magnetization 1.6627945
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.216726 electrons x Angstroem
Tr[quadrupol] -14407.425394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction -14.918932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91406E-01 rms(broyden)= 0.91404E-01
rms(prec ) = 0.10637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
21.4364 2.7544 2.7544 2.6593 2.6593 2.2043 1.3252 1.3252 1.1591 1.1591
0.8787 0.8787 0.6660 0.6660 0.6835 0.6835 0.5707 0.5707 0.5347 0.3897
0.3897 0.3956 0.1273 0.3424 0.3127 0.3127 0.2802 0.2472 0.2472 0.2412
0.2412 0.2328 0.1931 0.1899 0.1753 0.1701 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.73187534
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399772.52057073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18617667
PAW double counting = 62047.26858393 -60426.61180366
entropy T*S EENTRO = 0.00265159
eigenvalues EBANDS = -2421.39489669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91565145 eV
energy without entropy = -416.91830304 energy(sigma->0) = -416.91653531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) :-0.1166867E+00 (-0.8682657E-03)
number of electron 674.0000015 magnetization 1.7458846
augmentation part 200.1426722 magnetization 1.5546881
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.133677 electrons x Angstroem
Tr[quadrupol] -14406.247197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction -8.803202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76910E-01 rms(broyden)= 0.76907E-01
rms(prec ) = 0.86562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
21.5395 2.7389 2.7389 2.8448 2.8448 2.3043 1.3590 1.3590 1.1665 1.1665
0.8923 0.8923 0.6661 0.6661 0.7346 0.7346 0.5801 0.5801 0.5264 0.3897
0.3897 0.4127 0.1273 0.3582 0.3205 0.3205 0.2907 0.2568 0.2483 0.2412
0.2412 0.2356 0.1931 0.1899 0.2025 0.1753 0.1702 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.84845576
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399741.52494310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97354004
PAW double counting = 62049.85841199 -60429.21360030
entropy T*S EENTRO = 0.00231057
eigenvalues EBANDS = -2458.39884525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03233818 eV
energy without entropy = -417.03464875 energy(sigma->0) = -417.03310837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10881
total energy-change (2. order) :-0.7075890E-01 (-0.4248848E-03)
number of electron 674.0000015 magnetization 1.6564718
augmentation part 200.1557199 magnetization 1.4460350
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.072351 electrons x Angstroem
Tr[quadrupol] -14405.361578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -4.332877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62460E-01 rms(broyden)= 0.62458E-01
rms(prec ) = 0.68592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
21.5730 3.1047 3.1047 2.7303 2.7303 2.4099 1.4569 1.4569 1.1679 1.1679
0.8926 0.8926 0.7903 0.7903 0.6659 0.6659 0.6003 0.6003 0.4990 0.4990
0.3897 0.3897 0.4071 0.1273 0.3397 0.3172 0.3098 0.2804 0.2485 0.2485
0.2411 0.2411 0.2350 0.1931 0.1899 0.1753 0.1672 0.1701 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31915050
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399719.69399183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84338258
PAW double counting = 62052.86552325 -60432.22155690
entropy T*S EENTRO = 0.00258886
eigenvalues EBANDS = -2484.64052564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10309708 eV
energy without entropy = -417.10568594 energy(sigma->0) = -417.10396004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11756
total energy-change (2. order) :-0.6400415E-01 (-0.7288743E-03)
number of electron 674.0000015 magnetization 1.3111038
augmentation part 200.1697960 magnetization 1.0712792
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.020593 electrons x Angstroem
Tr[quadrupol] -14403.908540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.110372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49944E-01 rms(broyden)= 0.49942E-01
rms(prec ) = 0.51355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
21.6840 3.9508 2.7422 2.7422 2.7955 2.7955 1.5893 1.5893 1.2238 1.2238
0.8761 0.8761 0.8333 0.8333 0.6658 0.6658 0.6560 0.6560 0.5442 0.5442
0.4598 0.3897 0.3897 0.3631 0.1273 0.3377 0.3137 0.3083 0.2775 0.2413
0.2413 0.2474 0.2474 0.2340 0.1931 0.1899 0.1753 0.1701 0.1673 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76254043
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399686.46331864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70421831
PAW double counting = 62060.58711400 -60439.94988430
entropy T*S EENTRO = 0.00229334
eigenvalues EBANDS = -2523.23239645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16710123 eV
energy without entropy = -417.16939457 energy(sigma->0) = -417.16786568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12503
total energy-change (2. order) : 0.1034950E-01 (-0.1175001E-02)
number of electron 674.0000015 magnetization 0.8235658
augmentation part 200.1903838 magnetization 0.6035044
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.137670 electrons x Angstroem
Tr[quadrupol] -14401.782880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000554 eV
added-field ion interaction 5.369325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52131E-01 rms(broyden)= 0.52128E-01
rms(prec ) = 0.58495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
21.9964 5.1321 2.7540 2.7540 2.7363 2.7363 1.6903 1.6903 1.2821 1.2821
0.8832 0.8832 0.8734 0.8734 0.6659 0.6659 0.7846 0.6092 0.5615 0.5615
0.5325 0.3897 0.3897 0.4000 0.1273 0.3561 0.3228 0.3228 0.3001 0.2746
0.2413 0.2413 0.2471 0.2471 0.2341 0.1931 0.1899 0.1753 0.1702 0.1674
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.02095121
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399639.90227831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61471044
PAW double counting = 62072.98950606 -60452.39977739
entropy T*S EENTRO = 0.00230563
eigenvalues EBANDS = -2573.90450148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15675173 eV
energy without entropy = -417.15905736 energy(sigma->0) = -417.15752027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11199
total energy-change (2. order) :-0.6462182E-01 (-0.4222857E-03)
number of electron 674.0000015 magnetization 0.6129630
augmentation part 200.1986633 magnetization 0.4865289
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.162581 electrons x Angstroem
Tr[quadrupol] -14401.011573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000773 eV
added-field ion interaction 5.370711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40327E-01 rms(broyden)= 0.40325E-01
rms(prec ) = 0.46538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
22.0922 5.8205 2.7563 2.7563 2.5972 2.5972 2.2044 1.3926 1.3219 1.3219
0.8859 0.8859 0.9546 0.9005 0.9005 0.6658 0.6658 0.6369 0.5800 0.5800
0.5067 0.5067 0.3897 0.3897 0.3911 0.1273 0.3443 0.3193 0.3193 0.2993
0.2741 0.2412 0.2412 0.2469 0.2469 0.2340 0.1931 0.1899 0.1753 0.1701
0.1673 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.02211867
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399623.38943462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51785941
PAW double counting = 62077.85750017 -60457.31553149
entropy T*S EENTRO = 0.00202448
eigenvalues EBANDS = -2590.33824227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22137355 eV
energy without entropy = -417.22339804 energy(sigma->0) = -417.22204838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10862
total energy-change (2. order) :-0.6971297E-01 (-0.2204508E-03)
number of electron 674.0000015 magnetization 0.3359703
augmentation part 200.1991980 magnetization 0.2550687
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.166235 electrons x Angstroem
Tr[quadrupol] -14400.766854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000808 eV
added-field ion interaction 4.995431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29603E-01 rms(broyden)= 0.29602E-01
rms(prec ) = 0.32171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
22.2150 6.8483 2.7595 2.7595 2.6148 2.5285 2.5285 1.3702 1.3702 1.2798
1.2798 0.8834 0.8834 0.9179 0.9179 0.6658 0.6658 0.6261 0.6074 0.6074
0.5648 0.5648 0.3897 0.3897 0.4144 0.1273 0.3565 0.3333 0.3149 0.3094
0.2855 0.2696 0.2413 0.2413 0.2469 0.2469 0.2339 0.1931 0.1899 0.1753
0.1702 0.1673 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.64680388
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399618.86335735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44473852
PAW double counting = 62081.94592244 -60461.44347443
entropy T*S EENTRO = 0.00209741
eigenvalues EBANDS = -2594.44614911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29108653 eV
energy without entropy = -417.29318394 energy(sigma->0) = -417.29178567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.9616218E-01 (-0.3826255E-03)
number of electron 674.0000015 magnetization 0.2076278
augmentation part 200.1965552 magnetization 0.1784053
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.178209 electrons x Angstroem
Tr[quadrupol] -14400.357982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction 5.355271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22597E-01 rms(broyden)= 0.22596E-01
rms(prec ) = 0.24840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
22.3813 7.8295 2.7591 2.7591 2.7292 2.7292 2.4643 1.5877 1.5877 1.2459
1.2459 0.8823 0.8823 0.9057 0.9057 0.6658 0.6658 0.7138 0.7138 0.5716
0.5716 0.5261 0.5261 0.3897 0.3897 0.3905 0.1273 0.3504 0.3298 0.3180
0.3029 0.2759 0.2573 0.2412 0.2412 0.2467 0.2467 0.2340 0.1931 0.1899
0.1753 0.1702 0.1673 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.00652284
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399611.35657716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34957896
PAW double counting = 62086.37919428 -60465.89820672
entropy T*S EENTRO = 0.00188265
eigenvalues EBANDS = -2602.29197567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38724870 eV
energy without entropy = -417.38913136 energy(sigma->0) = -417.38787626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.5915717E-01 (-0.2399490E-03)
number of electron 674.0000015 magnetization 0.0388963
augmentation part 200.1951018 magnetization 0.0302722
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.180528 electrons x Angstroem
Tr[quadrupol] -14400.059148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000953 eV
added-field ion interaction 5.424948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19681E-01 rms(broyden)= 0.19680E-01
rms(prec ) = 0.21365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
22.5458 7.5209 2.5524 2.5524 2.7361 2.3476 1.6680 1.6680 1.3481 0.8634
0.8634 0.9339 0.8477 0.8477 0.6240 0.6240 0.5333 0.5333 0.5277 0.5277
0.4083 0.4083 0.1362 0.3634 0.3261 0.3107 0.3107 0.2991 0.1663 0.1692
0.1717 0.1751 0.1991 0.1900 0.2759 0.2403 0.2500 0.2452 0.2468 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.07617578
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399606.05614690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28835687
PAW double counting = 62086.18522988 -60465.70001727
entropy T*S EENTRO = 0.00181612
eigenvalues EBANDS = -2607.66415245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44640587 eV
energy without entropy = -417.44822199 energy(sigma->0) = -417.44701125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.1456928E-01 (-0.1602181E-03)
number of electron 674.0000015 magnetization 0.1002896
augmentation part 200.1836836 magnetization 0.1289070
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.146382 electrons x Angstroem
Tr[quadrupol] -14400.349380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000627 eV
added-field ion interaction 4.835593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11424E-01 rms(broyden)= 0.11421E-01
rms(prec ) = 0.12464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
22.2899 8.5814 2.5572 2.5572 2.8253 2.2061 2.2061 1.4925 1.4925 0.8640
0.8640 0.9302 0.8374 0.8374 0.6526 0.6526 0.5260 0.5260 0.5356 0.5356
0.5308 0.4027 0.1430 0.3760 0.3602 0.3089 0.3089 0.3181 0.2998 0.1663
0.1693 0.1729 0.1748 0.2003 0.1901 0.2754 0.2339 0.2403 0.2498 0.2454
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48714667
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399614.39379364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30495107
PAW double counting = 62077.53635432 -60456.97638697
entropy T*S EENTRO = 0.00197029
eigenvalues EBANDS = -2598.84354901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46097516 eV
energy without entropy = -417.46294545 energy(sigma->0) = -417.46163192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.2986484E-01 (-0.7410207E-04)
number of electron 674.0000015 magnetization 0.0748459
augmentation part 200.1788851 magnetization 0.0803232
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.145214 electrons x Angstroem
Tr[quadrupol] -14400.220787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction 5.230286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11113E-01 rms(broyden)= 0.11113E-01
rms(prec ) = 0.14140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
22.2789 9.1500 2.5617 2.5617 2.8575 2.3354 2.3354 1.5397 1.5397 0.8615
0.8615 0.8175 0.8175 0.8516 0.8516 0.7054 0.5571 0.5571 0.6012 0.5076
0.5076 0.4222 0.4171 0.3764 0.1433 0.3499 0.3109 0.3109 0.1663 0.1693
0.1729 0.1748 0.2003 0.1901 0.3055 0.2980 0.2747 0.2337 0.2400 0.2458
0.2458 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.88185030
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399612.82783717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28225888
PAW double counting = 62077.08297893 -60456.49981185
entropy T*S EENTRO = 0.00191363
eigenvalues EBANDS = -2600.83452483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49084000 eV
energy without entropy = -417.49275364 energy(sigma->0) = -417.49147788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.3228808E-01 (-0.5268098E-04)
number of electron 674.0000015 magnetization -0.0264170
augmentation part 200.1755333 magnetization -0.0246648
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.135311 electrons x Angstroem
Tr[quadrupol] -14400.189609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction 4.873599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13667E-01 rms(broyden)= 0.13667E-01
rms(prec ) = 0.19409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
22.4835 9.7329 2.5511 2.5511 2.8903 2.3831 2.3831 1.6942 1.6942 1.0175
1.0175 0.8736 0.8736 0.8367 0.8367 0.7574 0.5603 0.5603 0.5812 0.5054
0.5054 0.5453 0.4056 0.3890 0.1430 0.3620 0.3274 0.3124 0.3124 0.1663
0.1693 0.1725 0.1749 0.1998 0.1901 0.2998 0.2840 0.2741 0.2335 0.2399
0.2455 0.2455 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52524462
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399613.20906988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25565131
PAW double counting = 62075.56190767 -60454.96350945
entropy T*S EENTRO = 0.00195493
eigenvalues EBANDS = -2600.11763937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52312808 eV
energy without entropy = -417.52508301 energy(sigma->0) = -417.52377973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4456360E-01 (-0.4076275E-04)
number of electron 674.0000015 magnetization -0.0438568
augmentation part 200.1758773 magnetization -0.0273761
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.122176 electrons x Angstroem
Tr[quadrupol] -14400.251476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction 4.765025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11828E-01 rms(broyden)= 0.11828E-01
rms(prec ) = 0.16341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
22.5005 10.3806 2.5360 2.5360 2.9317 2.5372 2.5372 1.8027 1.8027 1.1316
1.1316 0.8751 0.8751 0.8334 0.8334 0.7542 0.6073 0.6073 0.5329 0.5329
0.5540 0.4993 0.4993 0.3947 0.3921 0.1404 0.3660 0.3098 0.3098 0.3179
0.3027 0.1662 0.1686 0.1724 0.1749 0.1995 0.1901 0.2769 0.2707 0.2334
0.2400 0.2478 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41676928
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399614.50577514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21198751
PAW double counting = 62073.41205651 -60452.81494913
entropy T*S EENTRO = 0.00198082
eigenvalues EBANDS = -2598.71209364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56769169 eV
energy without entropy = -417.56967251 energy(sigma->0) = -417.56835196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.3323380E-01 (-0.2684210E-04)
number of electron 674.0000015 magnetization -0.0291587
augmentation part 200.1766461 magnetization -0.0116609
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.110347 electrons x Angstroem
Tr[quadrupol] -14400.327522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction 4.632908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95809E-02 rms(broyden)= 0.95807E-02
rms(prec ) = 0.12957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
19.3322 7.2919 2.4027 2.4027 2.5055 2.3376 2.3376 1.3895 1.3895 1.1139
1.1139 0.9006 0.9006 0.7696 0.7696 0.5622 0.5622 0.5834 0.5834 0.4886
0.4482 0.1011 0.4027 0.3734 0.3402 0.1663 0.1688 0.1721 0.1751 0.1898
0.3134 0.3105 0.2994 0.2188 0.2744 0.2679 0.2332 0.2461 0.2461 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.28473287
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399615.99564769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17981226
PAW double counting = 62072.38148201 -60451.79201597
entropy T*S EENTRO = 0.00202640
eigenvalues EBANDS = -2597.08364747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60092549 eV
energy without entropy = -417.60295189 energy(sigma->0) = -417.60160096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.3305017E-02 (-0.1173515E-04)
number of electron 674.0000015 magnetization 0.0129507
augmentation part 200.1771586 magnetization 0.0272169
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.103142 electrons x Angstroem
Tr[quadrupol] -14400.464131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 4.638137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49521E-02 rms(broyden)= 0.49515E-02
rms(prec ) = 0.54257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
19.2574 8.0535 2.4277 2.4277 2.5118 2.4267 2.4267 1.4230 1.4230 1.1168
1.1168 0.8971 0.8971 0.7885 0.7885 0.6107 0.6107 0.5595 0.5595 0.5044
0.0936 0.4720 0.4342 0.4027 0.3665 0.1662 0.1685 0.1722 0.1751 0.1899
0.3334 0.3062 0.3062 0.2967 0.2191 0.2749 0.2640 0.2333 0.2453 0.2453
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29000681
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399618.44208370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17752270
PAW double counting = 62072.70112448 -60452.12589241
entropy T*S EENTRO = 0.00203018
eigenvalues EBANDS = -2594.62927066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60423051 eV
energy without entropy = -417.60626069 energy(sigma->0) = -417.60490723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9541
total energy-change (2. order) :-0.8230636E-02 (-0.9656527E-05)
number of electron 674.0000015 magnetization 0.0179373
augmentation part 200.1759174 magnetization 0.0203140
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.098506 electrons x Angstroem
Tr[quadrupol] -14400.497464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction 4.723601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36668E-02 rms(broyden)= 0.36666E-02
rms(prec ) = 0.41237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
19.2597 8.6486 2.4676 2.4676 2.6479 2.4924 2.4924 1.4643 1.4643 1.1161
1.1161 0.9135 0.9135 0.8794 0.7854 0.7854 0.5632 0.5632 0.5743 0.5743
0.4892 0.0912 0.4343 0.4025 0.3931 0.3525 0.1662 0.1684 0.1722 0.1748
0.1899 0.2121 0.3205 0.3064 0.2975 0.2737 0.2764 0.2334 0.2540 0.2453
0.2453 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37549781
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399619.25979492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17255930
PAW double counting = 62072.60534683 -60452.02694992
entropy T*S EENTRO = 0.00197547
eigenvalues EBANDS = -2593.90342782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61246114 eV
energy without entropy = -417.61443662 energy(sigma->0) = -417.61311963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8912
total energy-change (2. order) :-0.4081764E-02 (-0.7725321E-05)
number of electron 674.0000015 magnetization 0.0121728
augmentation part 200.1756640 magnetization 0.0111282
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.091996 electrons x Angstroem
Tr[quadrupol] -14400.565848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 4.685877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21614E-02 rms(broyden)= 0.21611E-02
rms(prec ) = 0.24201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
19.2115 9.5952 2.4475 2.4475 2.8329 2.5040 2.5040 1.6926 1.2409 1.2409
1.1840 1.1840 0.9025 0.9025 0.7928 0.7928 0.5714 0.5714 0.5850 0.5850
0.5701 0.4967 0.0951 0.4422 0.4025 0.3706 0.3406 0.1662 0.1686 0.1720
0.1749 0.1899 0.3194 0.3053 0.2981 0.2122 0.2747 0.2716 0.2335 0.2430
0.2470 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.33781035
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399620.63327733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17109032
PAW double counting = 62071.88862207 -60451.30559838
entropy T*S EENTRO = 0.00200436
eigenvalues EBANDS = -2592.49952641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61654291 eV
energy without entropy = -417.61854727 energy(sigma->0) = -417.61721103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7899
total energy-change (2. order) :-0.1630586E-02 (-0.3432486E-05)
number of electron 674.0000015 magnetization 0.0090968
augmentation part 200.1757629 magnetization 0.0078922
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.089505 electrons x Angstroem
Tr[quadrupol] -14400.601875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 4.826067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16121E-02 rms(broyden)= 0.16119E-02
rms(prec ) = 0.17509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
19.1648 10.2874 2.4348 2.4348 2.9406 2.5476 2.5476 1.8391 1.3251 1.3251
1.2069 1.2069 0.8937 0.8937 0.7977 0.7977 0.7056 0.5674 0.5674 0.5834
0.5834 0.4999 0.0968 0.4438 0.4102 0.3838 0.3647 0.1662 0.1686 0.1719
0.1749 0.1899 0.3343 0.2113 0.3145 0.3061 0.2966 0.2749 0.2698 0.2335
0.2436 0.2477 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.47801342
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399621.16464673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17046902
PAW double counting = 62071.74474534 -60451.15980879
entropy T*S EENTRO = 0.00202144
eigenvalues EBANDS = -2592.11129929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61817349 eV
energy without entropy = -417.62019493 energy(sigma->0) = -417.61884730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7421
total energy-change (2. order) :-0.1051692E-02 (-0.2421409E-05)
number of electron 674.0000015 magnetization -0.0069974
augmentation part 200.1760561 magnetization -0.0084326
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.088204 electrons x Angstroem
Tr[quadrupol] -14400.640696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction 5.282258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10591E-02 rms(broyden)= 0.10589E-02
rms(prec ) = 0.12080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
14.8667 9.9207 3.4248 2.4424 2.4424 2.3684 1.7816 1.7816 1.5917 1.0432
1.0432 0.7751 0.7751 0.8819 0.6865 0.6126 0.6126 0.5994 0.5994 0.5852
0.0861 0.4292 0.4013 0.3715 0.3460 0.1907 0.1660 0.1680 0.1746 0.1723
0.3260 0.3113 0.2997 0.2749 0.2692 0.2477 0.2477 0.2473 0.2341 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93421109
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399621.46436021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17002195
PAW double counting = 62071.94211256 -60451.35757495
entropy T*S EENTRO = 0.00200831
eigenvalues EBANDS = -2592.26797604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61922518 eV
energy without entropy = -417.62123349 energy(sigma->0) = -417.61989462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6931
total energy-change (2. order) :-0.6037070E-03 (-0.1464478E-05)
number of electron 674.0000015 magnetization -0.0032157
augmentation part 200.1762511 magnetization -0.0013358
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.086007 electrons x Angstroem
Tr[quadrupol] -14400.691271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction 5.663909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10901E-02 rms(broyden)= 0.10899E-02
rms(prec ) = 0.12673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
14.9034 9.9467 3.6362 2.4377 2.4377 2.3630 1.8479 1.7373 1.6467 1.1654
1.0617 0.9219 0.7822 0.7822 0.7264 0.6228 0.6228 0.6392 0.6019 0.6019
0.0870 0.4492 0.4111 0.3970 0.3659 0.1906 0.1660 0.1679 0.1746 0.1720
0.3325 0.3139 0.2997 0.2333 0.2333 0.2476 0.2476 0.2474 0.2862 0.2745
0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.31587317
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399622.00062515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16966448
PAW double counting = 62071.98107824 -60451.39830474
entropy T*S EENTRO = 0.00201074
eigenvalues EBANDS = -2592.11185773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61982889 eV
energy without entropy = -417.62183963 energy(sigma->0) = -417.62049914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6428
total energy-change (2. order) :-0.4510461E-03 (-0.7861379E-06)
number of electron 674.0000015 magnetization 0.0063196
augmentation part 200.1761991 magnetization 0.0071414
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.084593 electrons x Angstroem
Tr[quadrupol] -14400.641912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 4.308834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68401E-03 rms(broyden)= 0.68368E-03
rms(prec ) = 0.91612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
14.8730 9.9772 3.9727 2.4264 2.4264 2.2402 2.2402 1.8488 1.7127 1.1822
1.1822 0.8016 0.8016 0.9086 0.7313 0.7313 0.6035 0.6035 0.6055 0.6055
0.6129 0.0876 0.4237 0.3956 0.3923 0.3551 0.1906 0.1660 0.1679 0.1745
0.1719 0.3294 0.3122 0.2997 0.2331 0.2331 0.2476 0.2476 0.2488 0.2755
0.2630 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96080558
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399622.41469844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17012787
PAW double counting = 62072.09928112 -60451.51742077
entropy T*S EENTRO = 0.00200678
eigenvalues EBANDS = -2590.34271418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62027994 eV
energy without entropy = -417.62228672 energy(sigma->0) = -417.62094886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5757
total energy-change (2. order) :-0.3158188E-03 (-0.6340562E-06)
number of electron 674.0000015 magnetization 0.0002717
augmentation part 200.1760506 magnetization -0.0009386
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.083644 electrons x Angstroem
Tr[quadrupol] -14400.646487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 4.010905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52589E-03 rms(broyden)= 0.52547E-03
rms(prec ) = 0.57194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
14.8467 9.8494 4.2343 2.4568 2.4568 2.3222 2.3222 1.8329 1.7072 1.2842
1.0181 1.0181 1.0194 0.7689 0.7689 0.6817 0.6817 0.6012 0.6012 0.5820
0.5820 0.5705 0.0840 0.4059 0.3966 0.3815 0.3542 0.1905 0.1660 0.1679
0.1749 0.1715 0.3255 0.3121 0.2996 0.2755 0.2319 0.2319 0.2688 0.2471
0.2471 0.2493 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66288139
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399622.85939579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17103345
PAW double counting = 62072.19940146 -60451.61767391
entropy T*S EENTRO = 0.00201190
eigenvalues EBANDS = -2589.60118636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62059576 eV
energy without entropy = -417.62260765 energy(sigma->0) = -417.62126639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4066
total energy-change (2. order) :-0.1302225E-03 (-0.1901285E-06)
number of electron 674.0000015 magnetization -0.0015942
augmentation part 200.1759675 magnetization -0.0015903
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.082989 electrons x Angstroem
Tr[quadrupol] -14400.659459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 3.979492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24420E-03 rms(broyden)= 0.24333E-03
rms(prec ) = 0.29161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
14.8290 9.9085 4.4116 2.4837 2.4837 2.4326 2.4326 1.8043 1.8043 1.3506
1.0825 1.0825 0.9660 0.7781 0.7781 0.6886 0.6886 0.6203 0.6203 0.5978
0.5978 0.5897 0.0845 0.4327 0.4041 0.4041 0.3734 0.3572 0.1904 0.1659
0.1679 0.1748 0.1714 0.3253 0.3093 0.2995 0.2754 0.2692 0.2305 0.2321
0.2554 0.2469 0.2469 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63147189
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399623.15842692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17159776
PAW double counting = 62072.14703265 -60451.56477319
entropy T*S EENTRO = 0.00200904
eigenvalues EBANDS = -2589.27196931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62072598 eV
energy without entropy = -417.62273501 energy(sigma->0) = -417.62139566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3781
total energy-change (2. order) :-0.9968803E-04 (-0.1340168E-06)
number of electron 674.0000015 magnetization 0.0040321
augmentation part 200.1759383 magnetization 0.0044399
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.082503 electrons x Angstroem
Tr[quadrupol] -14400.680030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 4.202369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35075E-03 rms(broyden)= 0.35015E-03
rms(prec ) = 0.46216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
10.7587 9.7577 4.4402 2.4481 2.4481 1.8783 1.8783 1.4804 1.4804 1.3417
1.0323 1.0323 0.8298 0.6102 0.6102 0.0691 0.6449 0.6449 0.6236 0.6236
0.5744 0.5424 0.1759 0.1654 0.1672 0.1709 0.3944 0.3756 0.3756 0.3535
0.3259 0.3098 0.2974 0.2771 0.2289 0.2338 0.2696 0.2547 0.2468 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85435075
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399623.34927938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17189632
PAW double counting = 62072.10582774 -60451.52336004
entropy T*S EENTRO = 0.00201088
eigenvalues EBANDS = -2589.30460405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62082567 eV
energy without entropy = -417.62283654 energy(sigma->0) = -417.62149596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) :-0.7469342E-04 (-0.1420198E-06)
number of electron 674.0000015 magnetization 0.0027483
augmentation part 200.1759054 magnetization 0.0019111
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.082237 electrons x Angstroem
Tr[quadrupol] -14400.697267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 4.434187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34117E-03 rms(broyden)= 0.34056E-03
rms(prec ) = 0.44455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
10.8204 9.6380 4.8896 2.4258 2.4258 1.5218 1.5218 1.9544 1.8686 1.5548
1.3337 0.9619 0.8449 0.5883 0.5883 0.0657 0.6597 0.6597 0.5991 0.5722
0.5722 0.5242 0.4747 0.1758 0.1654 0.1672 0.1709 0.3830 0.3830 0.3606
0.3338 0.3236 0.3097 0.2970 0.2278 0.2771 0.2340 0.2694 0.2542 0.2469
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08617039
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399623.48193275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17215192
PAW double counting = 62072.13608982 -60451.55387292
entropy T*S EENTRO = 0.00200922
eigenvalues EBANDS = -2589.40384814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62090036 eV
energy without entropy = -417.62290958 energy(sigma->0) = -417.62157010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3170
total energy-change (2. order) :-0.2663431E-04 (-0.5668261E-07)
number of electron 674.0000015 magnetization 0.0000633
augmentation part 200.1759233 magnetization -0.0004985
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.081968 electrons x Angstroem
Tr[quadrupol] -14400.704288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 4.419696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14169E-03 rms(broyden)= 0.14021E-03
rms(prec ) = 0.16129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
11.2583 9.4599 4.9750 2.4718 2.4718 2.0808 1.5184 1.5184 1.8708 1.7891
1.3396 1.0267 0.8411 0.6076 0.6076 0.7843 0.0743 0.5977 0.5977 0.6446
0.6149 0.5366 0.4959 0.4959 0.1758 0.1654 0.1702 0.1673 0.3850 0.3803
0.3596 0.3354 0.3241 0.3058 0.2968 0.2771 0.2266 0.2694 0.2337 0.2517
0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07168075
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399623.63413631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17229855
PAW double counting = 62072.08860276 -60451.50652099
entropy T*S EENTRO = 0.00201161
eigenvalues EBANDS = -2589.23719546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62092699 eV
energy without entropy = -417.62293860 energy(sigma->0) = -417.62159753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3244
total energy-change (2. order) :-0.9880299E-05 (-0.4472528E-07)
number of electron 674.0000015 magnetization 0.0000633
augmentation part 200.1759233 magnetization -0.0004985
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.081812 electrons x Angstroem
Tr[quadrupol] -14400.720361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 4.655354 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30733900
Ewald energy TEWEN = 349759.47169879
-Hartree energ DENC = -399623.71097989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17230114
PAW double counting = 62072.04593057 -60451.46389156
entropy T*S EENTRO = 0.00201099
eigenvalues EBANDS = -2589.39597922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62093687 eV
energy without entropy = -417.62294787 energy(sigma->0) = -417.62160720
--------------------------------------------------------------------------------------------------------
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 -73.9374 2 -73.9364 3 -73.9388 4 -73.9331 5 -73.9307
6 -73.9155 7 -73.9334 8 -73.9305 9 -73.9172 10 -73.9310
11 -73.9335 12 -73.9328 13 -73.9165 14 -73.9305 15 -73.9307
16 -73.9129 17 -74.4511 18 -74.4438 19 -74.4538 20 -74.4398
21 -74.4494 22 -74.4405 23 -74.4454 24 -74.4169 25 -74.4494
26 -74.4529 27 -74.4400 28 -74.4224 29 -74.4640 30 -74.4583
31 -74.4180 32 -74.4593 33 -74.4319 34 -74.4238 35 -74.4443
36 -74.4328 37 -74.4291 38 -74.4351 39 -74.4354 40 -74.4288
41 -74.4294 42 -74.4390 43 -74.4356 44 -74.4344 45 -74.4319
46 -74.4385 47 -74.4338 48 -74.4260 49 -73.9724 50 -73.9021
51 -74.2413 52 -73.9101 53 -73.9040 54 -73.9258 55 -73.8996
56 -73.9409 57 -73.9044 58 -73.9054 59 -73.9216 60 -73.9349
61 -73.9350 62 -73.9184 63 -73.9422 64 -73.9343 65 -41.2618
66 -40.9619 67 -39.8963 68 -40.7396 69 -77.8639 70 -77.2139
71 -75.8883 72 -76.3135 73 -94.3894
E-fermi : -0.2619 XC(G=0): -5.1758 alpha+bet : -5.3769
Fermi energy: -0.2618516371
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1913 1.00000
2 -22.3870 1.00000
3 -21.5509 1.00000
4 -20.5553 1.00000
5 -10.2624 1.00000
6 -9.9689 1.00000
7 -9.8847 1.00000
8 -9.6034 1.00000
9 -8.5222 1.00000
10 -8.0545 1.00000
11 -8.0496 1.00000
12 -8.0481 1.00000
13 -8.0462 1.00000
14 -8.0394 1.00000
15 -8.0391 1.00000
16 -7.5593 1.00000
17 -7.3901 1.00000
18 -7.3529 1.00000
19 -7.1366 1.00000
20 -7.1150 1.00000
21 -7.1108 1.00000
22 -7.0388 1.00000
23 -6.9730 1.00000
24 -6.9689 1.00000
25 -6.9680 1.00000
26 -6.9532 1.00000
27 -6.9509 1.00000
28 -6.9499 1.00000
29 -6.9479 1.00000
30 -6.9466 1.00000
31 -6.7826 1.00000
32 -6.5113 1.00000
33 -6.5071 1.00000
34 -6.5015 1.00000
35 -6.2978 1.00000
36 -6.2167 1.00000
37 -6.2100 1.00000
38 -6.2062 1.00000
39 -6.2045 1.00000
40 -6.2036 1.00000
41 -6.2030 1.00000
42 -6.2004 1.00000
43 -6.2000 1.00000
44 -6.1991 1.00000
45 -6.1977 1.00000
46 -6.1966 1.00000
47 -6.1945 1.00000
48 -6.1923 1.00000
49 -6.1900 1.00000
50 -6.1887 1.00000
51 -6.1840 1.00000
52 -6.1033 1.00000
53 -6.1000 1.00000
54 -6.0983 1.00000
55 -6.0591 1.00000
56 -6.0518 1.00000
57 -6.0420 1.00000
58 -6.0385 1.00000
59 -6.0363 1.00000
60 -6.0329 1.00000
61 -5.9076 1.00000
62 -5.8459 1.00000
63 -5.8424 1.00000
64 -5.8402 1.00000
65 -5.8355 1.00000
66 -5.8285 1.00000
67 -5.7631 1.00000
68 -5.7236 1.00000
69 -5.7191 1.00000
70 -5.7172 1.00000
71 -5.7142 1.00000
72 -5.7132 1.00000
73 -5.6756 1.00000
74 -5.3757 1.00000
75 -5.3675 1.00000
76 -5.3643 1.00000
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78 -5.3615 1.00000
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80 -5.2949 1.00000
81 -5.2718 1.00000
82 -5.2669 1.00000
83 -5.2182 1.00000
84 -5.2086 1.00000
85 -5.2057 1.00000
86 -5.2050 1.00000
87 -5.2038 1.00000
88 -5.1860 1.00000
89 -5.1704 1.00000
90 -5.1686 1.00000
91 -5.1661 1.00000
92 -5.1628 1.00000
93 -5.1579 1.00000
94 -5.1551 1.00000
95 -4.9068 1.00000
96 -4.7694 1.00000
97 -4.7571 1.00000
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100 -4.7448 1.00000
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102 -4.7064 1.00000
103 -4.7060 1.00000
104 -4.7021 1.00000
105 -4.6994 1.00000
106 -4.6961 1.00000
107 -4.6946 1.00000
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111 -4.6846 1.00000
112 -4.6780 1.00000
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114 -4.5643 1.00000
115 -4.5598 1.00000
116 -4.5563 1.00000
117 -4.5533 1.00000
118 -4.5522 1.00000
119 -4.4952 1.00000
120 -4.3541 1.00000
121 -4.2805 1.00000
122 -4.2730 1.00000
123 -4.2705 1.00000
124 -4.2643 1.00000
125 -4.2613 1.00000
126 -4.2578 1.00000
127 -4.2553 1.00000
128 -4.2532 1.00000
129 -4.2042 1.00000
130 -4.1740 1.00000
131 -4.1688 1.00000
132 -4.1548 1.00000
133 -4.1204 1.00000
134 -4.1149 1.00000
135 -4.1061 1.00000
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137 -4.1004 1.00000
138 -4.0992 1.00000
139 -4.0729 1.00000
140 -3.9656 1.00000
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161 -3.4759 1.00000
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165 -3.4625 1.00000
166 -3.3984 1.00000
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176 -3.3016 1.00000
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186 -3.2729 1.00000
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199 -3.1281 1.00000
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205 -3.0580 1.00000
206 -3.0357 1.00000
207 -3.0218 1.00000
208 -2.9852 1.00000
209 -2.9826 1.00000
210 -2.9770 1.00000
211 -2.9560 1.00000
212 -2.9542 1.00000
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215 -2.9169 1.00000
216 -2.8662 1.00000
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218 -2.5792 1.00000
219 -2.5743 1.00000
220 -2.5704 1.00000
221 -2.5701 1.00000
222 -2.5664 1.00000
223 -2.5598 1.00000
224 -2.4961 1.00000
225 -2.4948 1.00000
226 -2.4915 1.00000
227 -2.4904 1.00000
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229 -2.4867 1.00000
230 -2.4546 1.00000
231 -2.4510 1.00000
232 -2.4461 1.00000
233 -2.3917 1.00000
234 -2.3819 1.00000
235 -2.3574 1.00000
236 -2.3076 1.00000
237 -2.3027 1.00000
238 -2.2958 1.00000
239 -2.2947 1.00000
240 -2.2925 1.00000
241 -2.2803 1.00000
242 -2.2257 1.00000
243 -2.2052 1.00000
244 -2.2008 1.00000
245 -2.1974 1.00000
246 -2.1942 1.00000
247 -2.1050 1.00000
248 -1.9639 1.00000
249 -1.9297 1.00000
250 -1.9230 1.00000
251 -1.9199 1.00000
252 -1.9001 1.00000
253 -1.8991 1.00000
254 -1.8974 1.00000
255 -1.8621 1.00000
256 -1.8468 1.00000
257 -1.8417 1.00000
258 -1.8285 1.00000
259 -1.8169 1.00000
260 -1.8134 1.00000
261 -1.8116 1.00000
262 -1.8095 1.00000
263 -1.7870 1.00000
264 -1.7832 1.00000
265 -1.7819 1.00000
266 -1.7801 1.00000
267 -1.7772 1.00000
268 -1.7733 1.00000
269 -1.6281 1.00000
270 -1.6216 1.00000
271 -1.6202 1.00000
272 -1.6062 1.00000
273 -1.5912 1.00000
274 -1.5893 1.00000
275 -1.5552 1.00000
276 -1.5478 1.00000
277 -1.5403 1.00000
278 -1.5366 1.00000
279 -1.5291 1.00000
280 -1.5088 1.00000
281 -1.4904 1.00000
282 -1.4877 1.00000
283 -1.4817 1.00000
284 -1.4781 1.00000
285 -1.4734 1.00000
286 -1.4670 1.00000
287 -1.4595 1.00000
288 -1.3395 1.00000
289 -1.3389 1.00000
290 -1.3252 1.00000
291 -1.3229 1.00000
292 -1.3189 1.00000
293 -1.3178 1.00000
294 -1.3020 1.00000
295 -1.2275 1.00000
296 -1.2236 1.00000
297 -1.2116 1.00000
298 -1.0320 1.00000
299 -1.0265 1.00000
300 -1.0023 1.00000
301 -0.8339 1.00000
302 -0.8256 1.00000
303 -0.8047 1.00000
304 -0.7997 1.00000
305 -0.7973 1.00000
306 -0.7941 1.00000
307 -0.7471 1.00000
308 -0.7444 1.00000
309 -0.7172 1.00000
310 -0.6078 1.00000
311 -0.6020 1.00000
312 -0.5981 1.00000
313 -0.5919 1.00000
314 -0.5899 1.00000
315 -0.5243 1.00000
316 -0.4932 1.00000
317 -0.4831 1.00000
318 -0.4240 1.00002
319 -0.4008 1.00030
320 -0.3988 1.00037
321 -0.3914 1.00076
322 -0.2939 0.93743
323 -0.2835 0.83139
324 -0.2401 0.16807
325 -0.2368 0.12983
326 -0.2229 0.01564
327 -0.2216 0.00855
328 -0.2203 0.00252
329 -0.2184 -0.00580
330 -0.2178 -0.00808
331 -0.2144 -0.01900
332 -0.2117 -0.02552
333 -0.2112 -0.02635
334 -0.2092 -0.02975
335 -0.1899 -0.03026
336 -0.1739 -0.01607
337 -0.1712 -0.01392
338 -0.1685 -0.01197
339 -0.0194 -0.00000
340 -0.0126 -0.00000
341 -0.0027 -0.00000
342 0.0041 -0.00000
343 0.0076 -0.00000
344 0.0111 -0.00000
345 0.0141 -0.00000
346 0.0147 -0.00000
347 0.0308 -0.00000
348 0.0322 -0.00000
349 0.0367 -0.00000
350 0.0399 -0.00000
351 0.0425 -0.00000
352 0.0451 -0.00000
353 0.1777 -0.00000
354 0.3044 -0.00000
355 0.3080 -0.00000
356 0.3167 -0.00000
357 0.3360 -0.00000
358 0.3367 -0.00000
359 0.3426 -0.00000
360 0.4393 -0.00000
361 0.6761 -0.00000
362 0.6803 -0.00000
363 0.7315 -0.00000
364 1.7912 0.00000
365 1.7934 0.00000
366 1.7952 0.00000
367 1.7970 0.00000
368 1.7988 0.00000
369 1.7990 0.00000
370 1.8440 0.00000
371 2.0736 0.00000
372 2.0876 0.00000
373 2.1104 0.00000
374 2.1206 0.00000
375 2.1256 0.00000
376 2.1313 0.00000
377 2.1401 0.00000
378 2.1516 0.00000
379 2.2863 0.00000
380 2.3162 0.00000
381 2.3208 0.00000
382 2.3310 0.00000
383 2.3372 0.00000
384 2.3444 0.00000
385 2.3801 0.00000
386 2.4665 0.00000
387 2.4740 0.00000
388 2.5069 0.00000
389 2.8062 0.00000
390 2.8127 0.00000
391 2.8193 0.00000
392 3.4152 0.00000
393 3.4385 0.00000
394 3.4431 0.00000
395 3.4509 0.00000
396 3.4666 0.00000
397 3.5500 0.00000
398 4.1253 0.00000
399 4.2342 0.00000
400 4.3155 0.00000
401 4.4160 0.00000
402 4.4401 0.00000
403 4.5075 0.00000
404 4.6992 0.00000
405 5.1265 0.00000
406 5.2142 0.00000
407 5.2601 0.00000
408 5.2777 0.00000
409 5.2991 0.00000
410 5.3202 0.00000
411 5.3319 0.00000
412 5.3893 0.00000
413 5.4918 0.00000
414 5.5585 0.00000
415 5.6713 0.00000
416 5.7356 0.00000
417 5.8037 0.00000
418 5.8317 0.00000
419 5.8531 0.00000
420 5.9291 0.00000
421 5.9790 0.00000
422 6.0205 0.00000
423 6.1037 0.00000
424 6.2415 0.00000
425 6.2980 0.00000
426 6.3376 0.00000
427 6.3676 0.00000
428 6.3992 0.00000
429 6.4231 0.00000
430 6.5456 0.00000
431 6.6893 0.00000
432 6.8121 0.00000
433 6.8205 0.00000
434 6.8626 0.00000
435 6.8781 0.00000
436 6.9788 0.00000
437 7.0238 0.00000
438 7.1049 0.00000
439 7.1185 0.00000
440 7.1300 0.00000
441 7.1617 0.00000
442 7.2021 0.00000
443 7.2593 0.00000
444 7.2897 0.00000
445 7.3517 0.00000
446 7.3922 0.00000
447 7.4337 0.00000
448 7.4806 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1912 1.00000
2 -22.3869 1.00000
3 -21.5506 1.00000
4 -20.5552 1.00000
5 -10.2621 1.00000
6 -9.9686 1.00000
7 -9.6427 1.00000
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10 -8.3550 1.00000
11 -8.3503 1.00000
12 -8.2825 1.00000
13 -7.6642 1.00000
14 -7.5360 1.00000
15 -7.4617 1.00000
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23 -6.9623 1.00000
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25 -6.8906 1.00000
26 -6.8557 1.00000
27 -6.7859 1.00000
28 -6.7819 1.00000
29 -6.7402 1.00000
30 -6.7214 1.00000
31 -6.7147 1.00000
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35 -6.5050 1.00000
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38 -6.3975 1.00000
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49 -6.1403 1.00000
50 -6.1365 1.00000
51 -6.0805 1.00000
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58 -5.9901 1.00000
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60 -5.9808 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65868
E6 (eV) : -19.8969
E8 (eV) : -17.7617
% E8 : 47.17
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 385362.49860384616.72186************ -200.48720 323.66825 142.80535
Hartree395536.75836394946.77669************ -74.33092 218.06501 179.89892
E(xc) -2991.24881 -2991.98590 -3010.81070 -0.49459 0.37134 -0.21763
Local ************************798900.09688 247.02549 -534.27467 -332.77090
n-local 310.18550 310.23229 247.55361 -0.73049 0.83087 -0.97500
augment 3336.10770 3337.46937 3449.58142 1.34264 -0.85797 0.59919
Kinetic 9855.84445 9862.32341 10171.22595 26.84794 -6.95131 11.45102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62851 -39.56587 -26.56795 -0.00036 -0.01962 -0.03392
-------------------------------------------------------------------------------------
Total -64.69200 -63.12108 5.03271 -0.82748 0.83191 0.75702
in kB -33.51414 -32.70032 2.60723 -0.42868 0.43097 0.39218
external pressure = -21.20 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.913E+00 -.132E+02 -.773E+03 -.977E+00 0.132E+02 0.773E+03 0.629E-01 -.151E-01 0.551E+00 -.801E-04 -.104E-02 -.327E-03
-.389E+01 0.412E+01 -.791E+03 0.388E+01 -.412E+01 0.790E+03 0.127E-01 0.719E-02 0.389E+00 -.722E-03 -.632E-04 -.650E-03
-.394E+02 0.208E+02 -.243E+04 0.399E+02 -.208E+02 0.243E+04 -.523E+00 0.516E-01 0.944E+00 -.593E-03 -.173E-03 -.156E-02
0.419E+01 0.786E+02 -.256E+04 -.399E+01 -.790E+02 0.256E+04 -.201E+00 0.350E+00 0.979E+00 -.251E-03 -.337E-03 -.916E-03
0.587E+02 0.186E+02 -.244E+04 -.588E+02 -.187E+02 0.244E+04 0.875E-01 0.109E+00 0.204E+01 -.344E-03 -.942E-04 -.136E-02
-.317E+02 0.524E+02 -.260E+04 0.317E+02 -.525E+02 0.260E+04 -.281E-02 0.155E-01 0.692E+00 -.600E-03 -.666E-03 -.584E-03
0.106E+02 -.826E+02 -.253E+04 -.104E+02 0.830E+02 0.253E+04 -.192E+00 -.393E+00 0.813E+00 -.486E-03 -.507E-04 -.123E-02
0.489E+01 -.212E+02 -.263E+04 -.490E+01 0.212E+02 0.263E+04 0.137E-01 0.874E-02 0.926E+00 -.659E-03 -.469E-03 -.331E-03
0.424E+02 -.477E+02 -.259E+04 -.426E+02 0.480E+02 0.259E+04 0.142E+00 -.246E+00 0.738E+00 0.115E-03 0.427E-04 -.486E-03
0.139E+01 0.118E+02 -.263E+04 -.139E+01 -.118E+02 0.263E+04 -.425E-02 0.238E-01 0.943E+00 0.669E-05 0.125E-03 -.847E-04
0.325E+02 0.411E+02 -.260E+04 -.327E+02 -.415E+02 0.260E+04 0.200E+00 0.371E+00 0.120E+01 0.769E-03 0.243E-03 -.446E-03
0.364E+02 0.664E+01 -.260E+04 -.367E+02 -.663E+01 0.260E+04 0.386E+00 -.188E-01 0.106E+01 0.711E-03 0.217E-03 -.477E-03
-.602E+01 0.164E+02 -.263E+04 0.601E+01 -.164E+02 0.263E+04 0.847E-02 -.201E-02 0.973E+00 0.900E-04 0.642E-04 -.228E-03
-.524E+02 0.987E+01 -.258E+04 0.525E+02 -.986E+01 0.258E+04 -.484E-01 -.925E-02 0.827E+00 0.227E-03 0.101E-03 -.648E-03
-.547E+01 0.298E+01 -.263E+04 0.547E+01 -.305E+01 0.263E+04 -.345E-03 0.690E-01 0.983E+00 0.251E-03 0.349E-03 -.334E-03
-.440E+02 -.557E+02 -.257E+04 0.440E+02 0.557E+02 0.257E+04 0.614E-02 0.388E-01 0.552E+00 -.139E-04 0.542E-03 -.102E-02
-.740E+00 -.311E+02 -.262E+04 0.769E+00 0.310E+02 0.262E+04 -.282E-01 0.303E-01 0.955E+00 0.400E-03 -.305E-03 -.433E-03
-.103E+02 -.205E+02 -.262E+04 0.103E+02 0.205E+02 0.262E+04 0.373E-01 -.249E-03 0.977E+00 0.403E-03 0.420E-03 -.146E-03
-.466E+02 0.908E+02 -.274E+03 0.506E+02 -.978E+02 0.273E+03 -.386E+01 0.711E+01 0.121E+01 -.325E-05 -.132E-03 -.403E-04
-.470E+02 -.651E+02 -.250E+03 0.507E+02 0.705E+02 0.246E+03 -.366E+01 -.550E+01 0.415E+01 0.306E-05 0.338E-04 -.939E-04
-.344E+02 0.357E+00 -.315E+03 0.411E+02 0.468E-01 0.317E+03 -.680E+01 -.425E+00 -.190E+01 -.102E-03 -.390E-04 -.548E-04
0.560E+02 -.772E+02 -.326E+03 -.599E+02 0.845E+02 0.328E+03 0.383E+01 -.719E+01 -.171E+01 -.103E-03 0.280E-04 -.169E-04
0.350E+01 0.276E+02 -.169E+04 -.336E+02 -.206E+02 0.171E+04 0.298E+02 -.691E+01 -.234E+02 -.275E-03 -.282E-03 -.419E-03
0.141E+03 0.643E+02 -.186E+04 -.157E+03 -.102E+03 0.186E+04 0.161E+02 0.374E+02 0.574E+01 -.563E-03 -.180E-03 -.306E-03
-.319E+03 0.316E+02 -.143E+04 0.367E+03 -.340E+02 0.142E+04 -.476E+02 0.273E+01 0.902E+01 0.551E-03 -.241E-03 0.965E-03
0.138E+03 -.246E+03 -.142E+04 -.162E+03 0.290E+03 0.144E+04 0.228E+02 -.423E+02 -.187E+02 -.316E-03 0.436E-03 0.119E-02
0.910E+02 0.180E+03 -.145E+04 -.958E+02 -.188E+03 0.145E+04 0.617E+01 0.619E+01 -.234E+01 -.506E-04 -.335E-03 0.946E-03
-----------------------------------------------------------------------------------------------
-.167E+02 0.875E+01 0.288E+02 0.114E-12 -.171E-12 0.637E-11 0.167E+02 -.875E+01 -.288E+02 -.832E-03 -.711E-03 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08708 6.40155 29.04289 -0.006580 0.006560 -0.105317
9.70145 8.80149 29.04282 -0.001032 -0.004096 -0.108334
8.31586 6.40152 29.04305 0.004947 0.007382 -0.104649
6.92971 8.80178 29.04163 -0.002950 0.004265 -0.131297
12.47266 4.00066 29.04293 -0.002447 -0.000894 -0.089797
11.08624 1.60007 29.04138 -0.007791 0.001736 -0.125322
9.70139 4.00081 29.04166 -0.000728 -0.003161 -0.127722
2.77169 1.60037 29.04286 -0.004803 0.004776 -0.095183
15.24487 8.80275 29.04181 -0.002552 0.010184 -0.121622
13.85890 6.40208 29.04299 -0.003899 0.004970 -0.090066
12.47326 8.80184 29.04170 0.001145 0.004254 -0.123813
5.54400 6.40192 29.04320 -0.000299 0.006342 -0.092674
8.31652 1.60010 29.04151 0.006895 -0.000844 -0.126258
6.93035 4.00080 29.04313 0.002518 0.001321 -0.094585
5.54443 1.60016 29.04298 0.000436 -0.000624 -0.092241
4.15799 4.00098 29.04195 -0.004706 0.001770 -0.103865
12.47288 7.20011 2.27127 0.001770 -0.015239 0.040624
11.08801 4.80138 2.27094 0.011173 -0.002563 0.034880
9.70156 7.20091 2.27349 0.003383 -0.005945 0.071110
2.77441 4.79880 2.27671 0.019794 -0.019754 0.106693
11.08645 9.60143 2.27100 -0.007622 -0.004045 0.037304
4.15698 2.40287 2.27576 -0.008274 0.014257 0.095984
2.77305 0.00021 2.27049 0.010585 0.001532 0.028424
1.39037 2.40255 2.27384 0.047754 0.021081 0.070891
8.31591 4.80167 2.27060 0.002549 -0.000493 0.029993
6.93045 7.20113 2.27085 0.004293 -0.003569 0.038373
5.54121 4.79932 2.27493 -0.019264 -0.015970 0.079267
4.15790 7.19756 2.27244 -0.000403 -0.042594 0.052282
9.70244 2.39911 2.27084 0.013914 -0.007716 0.036915
8.31642 0.00071 2.27095 0.004003 0.000700 0.033807
6.92669 2.40167 2.27210 -0.034260 0.012224 0.046552
11.08715 0.00085 2.27041 0.009032 0.004301 0.024099
5.53439 3.19837 4.53589 0.009375 -0.000291 0.065172
4.16024 5.58847 4.54206 0.004369 0.009033 0.071000
2.78520 3.20200 4.54983 -0.006881 -0.005926 0.068197
12.47392 5.59677 4.52430 -0.003111 -0.000204 0.070089
6.93585 0.79665 4.51786 0.001235 0.003042 0.057691
11.09192 7.99642 4.52181 0.005214 0.005736 0.054413
4.15944 0.79145 4.52182 0.000030 0.000427 0.068231
13.86435 7.99719 4.51705 0.001956 0.002371 0.055885
9.70309 5.59305 4.52525 -0.001122 -0.007974 0.055333
8.32195 3.18935 4.51197 -0.005985 0.001062 0.056408
6.93411 5.59983 4.51852 0.002667 -0.002515 0.063412
11.09225 3.19314 4.51765 -0.004037 -0.001631 0.061757
8.31590 7.99620 4.52327 -0.008054 0.003485 0.054500
1.38615 0.79754 4.51698 -0.001327 -0.000752 0.056969
5.54229 7.99997 4.51494 -0.001143 -0.000115 0.054486
9.70407 0.79479 4.52816 0.001767 0.002061 0.048704
6.95760 3.98653 6.78261 -0.007731 -0.000552 -0.024268
5.55682 1.56569 6.81274 -0.004170 0.008629 0.004519
4.16061 3.98124 6.87882 -0.005750 0.001592 -0.052934
8.32344 1.58503 6.83285 -0.001331 0.000426 -0.001734
5.55940 6.40790 6.81149 -0.009444 -0.011198 0.009807
15.24889 8.79134 6.82578 0.001964 0.003769 -0.008289
13.85191 6.40440 6.81912 0.005917 -0.007509 -0.001239
12.47908 8.78771 6.82287 -0.002487 0.001193 -0.009245
2.76690 1.56686 6.81513 0.005718 0.011308 0.005717
12.45567 3.99078 6.81902 0.009670 -0.001749 -0.002260
11.08944 1.58729 6.82543 -0.004418 -0.001880 -0.002794
9.70867 3.98812 6.82770 -0.000201 0.002974 -0.005260
9.70554 8.78245 6.82407 -0.004496 0.000903 -0.010162
8.32358 6.39075 6.83696 -0.003189 -0.002561 0.011070
6.93335 8.78814 6.82222 0.001215 -0.001831 -0.011067
11.08735 6.39080 6.82662 -0.001291 -0.001534 -0.010731
7.22260 3.37853 9.61128 0.088531 0.078750 -0.111120
7.22625 4.90586 9.22915 0.018840 -0.135234 -0.120072
5.17631 4.13992 9.38918 -0.129194 -0.019395 -0.154301
3.78377 4.90243 9.32295 -0.096369 0.079206 0.035987
6.74676 4.22344 9.76643 -0.232680 0.081724 -0.939218
4.20944 4.04824 9.11866 -0.117134 -0.068795 0.039700
8.47764 4.48522 11.73747 -0.300250 0.297764 0.363329
6.45173 5.72064 12.49697 -0.590056 1.701417 0.278095
7.04183 4.52403 12.00827 1.346804 -2.005374 0.659766
-----------------------------------------------------------------------------------
total drift: -0.000304 0.000102 0.001289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2796167387 eV
energy without entropy= -455.2816277301 energy(sigma->0) = -455.28028707
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.204 7.795
5 0.376 0.215 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.215 7.203 7.795
8 0.376 0.215 7.203 7.794
9 0.376 0.215 7.205 7.796
10 0.376 0.215 7.203 7.794
11 0.376 0.215 7.204 7.795
12 0.376 0.215 7.203 7.794
13 0.376 0.215 7.205 7.796
14 0.376 0.215 7.203 7.794
15 0.375 0.215 7.203 7.794
16 0.376 0.215 7.204 7.795
17 0.367 0.276 7.198 7.840
18 0.366 0.275 7.199 7.840
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 0.366 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 7.839
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 7.839
33 0.366 0.274 7.197 7.838
34 0.365 0.273 7.197 7.836
35 0.366 0.274 7.194 7.834
36 0.366 0.273 7.198 7.837
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.274 7.198 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.378 0.223 7.215 7.816
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.167 7.761
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.150 0.612 0.349 2.111
66 1.135 0.617 0.340 2.092
67 1.135 0.727 0.335 2.196
68 1.171 0.626 0.351 2.149
69 0.147 0.643 0.000 0.791
70 0.147 0.640 0.000 0.787
71 0.154 0.624 0.000 0.779
72 0.155 0.627 0.000 0.782
73 0.523 0.697 0.118 1.338
--------------------------------------------------
tot 29.44 21.51 462.34 513.29
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): 5743.037
User time (sec): 4685.715
System time (sec): 1057.322
Elapsed time (sec): 5748.227
Maximum memory used (kb): 220908.
Average memory used (kb): N/A
Minor page faults: 151556
Major page faults: 0
Voluntary context switches: 3534