iterations/neb3_max1_image02_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 20:25:32
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 5 2.77 10 2.77 11 2.77 7 2.77 17 2.77 18 2.77
19 2.77
2 0.417 0.917 1.000- 8 2.77 1 2.77 4 2.77 3 2.77 15 2.77 11 2.77 21 2.77 23 2.77
19 2.77
3 0.417 0.667 1.000- 14 2.77 7 2.77 1 2.77 12 2.77 2 2.77 4 2.77 25 2.77 26 2.77
19 2.77
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77
32 2.77
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.77 32 2.77
24 2.77
7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 2.77 25 2.77 18 2.77
29 2.77
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.77 30 2.77
28 2.77
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.77
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.77 30 2.77
17 2.77
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 2.77
31 2.77
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77
27 2.77
15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 8 2.77 10 2.77 5 2.77 27 2.77 22 2.77
20 2.77
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.77 10 2.77 11 2.77
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.77 5 2.77 7 2.77
19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77
5 2.77 10 2.77 34 2.78 35 2.79
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.250 0.250 0.078- 39 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 33 2.77 21 2.77
16 2.77 8 2.77 15 2.77 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.77 4 2.77 8 2.77
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.77 5 2.77 6 2.77 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.77 14 2.77 7 2.77
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.77 12 2.77 4 2.77
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77
12 2.77 14 2.77 34 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
6 2.77 13 2.77 7 2.77 48 2.77
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 9 2.77 13 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.77 6 2.77 4 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.80 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 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 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.77 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18
66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63
69 0.391 0.441 0.339- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.284 0.594 0.431-
73 0.398 0.475 0.409-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666678020 0.666678470 0.999959210
0.416678940 0.916677340 0.999959280
0.416680060 0.666677490 0.999960470
0.166680320 0.916676610 0.999956760
0.916672560 0.416673840 0.999955070
0.916669200 0.166667070 0.999953500
0.666677420 0.416678330 0.999956040
0.166676860 0.166671020 0.999955690
0.916672220 0.916692380 0.999955890
0.916672090 0.666690280 0.999956270
0.666678970 0.916678300 0.999955440
0.166676860 0.666686330 0.999958640
0.666694450 0.166670010 0.999954790
0.416689020 0.416675330 0.999958200
0.416691140 0.166671030 0.999956370
0.166680680 0.416678250 0.999952510
0.750009830 0.749992970 0.077941720
0.750008920 0.500017590 0.077940820
0.500012250 0.750001680 0.077949280
0.000051550 0.499977830 0.077962300
0.500001740 0.000003160 0.077940510
0.249980040 0.250042770 0.077958500
0.250019910 0.000005020 0.077939240
0.000037510 0.250029970 0.077950730
0.500005830 0.500021650 0.077940170
0.250021870 0.750003260 0.077940230
0.249986840 0.499984690 0.077957560
0.000030880 0.749961410 0.077947260
0.750029310 0.249982460 0.077939860
0.750017030 0.000016750 0.077940940
0.499972370 0.250020060 0.077945910
0.999995630 0.000016400 0.077939820
0.332594230 0.333081400 0.156099990
0.084186700 0.582040800 0.156300610
0.084452560 0.333478550 0.156586580
0.833608670 0.582911610 0.155675000
0.584099610 0.082937180 0.155449230
0.584011030 0.832787540 0.155598120
0.333947530 0.082374980 0.155588100
0.834033180 0.832901830 0.155419110
0.583882920 0.582543840 0.155717470
0.584539540 0.332154440 0.155237100
0.333798510 0.583265450 0.155465510
0.834181910 0.332563480 0.155440390
0.333687990 0.832767330 0.155646700
0.083487300 0.083038290 0.155424120
0.083280850 0.833201200 0.155341800
0.833869740 0.082747510 0.155814610
0.419985110 0.415139190 0.233421800
0.419709200 0.162987770 0.234514870
0.167850180 0.414674870 0.236996880
0.668186110 0.165053980 0.235220140
0.167683230 0.667494740 0.234450430
0.917563500 0.915585270 0.234989590
0.915791800 0.667082630 0.234745230
0.667934090 0.915239600 0.234893180
0.167944310 0.163108710 0.234606290
0.915533310 0.415642490 0.234749590
0.917562230 0.165329730 0.234972610
0.668019670 0.415343770 0.235052610
0.418052960 0.914682480 0.234933310
0.417942660 0.665627780 0.235342330
0.167683640 0.915291610 0.234870560
0.667213810 0.665603000 0.235020910
0.474741320 0.352717170 0.330785070
0.396140400 0.509189690 0.318529220
0.251964290 0.431192040 0.323277690
0.086034040 0.510983840 0.320822880
0.391065830 0.440810760 0.338604440
0.169390170 0.421978180 0.313796910
0.531871000 0.464802370 0.403804310
0.283880030 0.593923420 0.430673510
0.397708780 0.475119180 0.409463590
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 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)
0.66667802 0.66667847 0.99995921
0.41667894 0.91667734 0.99995928
0.41668006 0.66667749 0.99996047
0.16668032 0.91667661 0.99995676
0.91667256 0.41667384 0.99995507
0.91666920 0.16666707 0.99995350
0.66667742 0.41667833 0.99995604
0.16667686 0.16667102 0.99995569
0.91667222 0.91669238 0.99995589
0.91667209 0.66669028 0.99995627
0.66667897 0.91667830 0.99995544
0.16667686 0.66668633 0.99995864
0.66669445 0.16667001 0.99995479
0.41668902 0.41667533 0.99995820
0.41669114 0.16667103 0.99995637
0.16668068 0.41667825 0.99995251
0.75000983 0.74999297 0.07794172
0.75000892 0.50001759 0.07794082
0.50001225 0.75000168 0.07794928
0.00005155 0.49997783 0.07796230
0.50000174 0.00000316 0.07794051
0.24998004 0.25004277 0.07795850
0.25001991 0.00000502 0.07793924
0.00003751 0.25002997 0.07795073
0.50000583 0.50002165 0.07794017
0.25002187 0.75000326 0.07794023
0.24998684 0.49998469 0.07795756
0.00003088 0.74996141 0.07794726
0.75002931 0.24998246 0.07793986
0.75001703 0.00001675 0.07794094
0.49997237 0.25002006 0.07794591
0.99999563 0.00001640 0.07793982
0.33259423 0.33308140 0.15609999
0.08418670 0.58204080 0.15630061
0.08445256 0.33347855 0.15658658
0.83360867 0.58291161 0.15567500
0.58409961 0.08293718 0.15544923
0.58401103 0.83278754 0.15559812
0.33394753 0.08237498 0.15558810
0.83403318 0.83290183 0.15541911
0.58388292 0.58254384 0.15571747
0.58453954 0.33215444 0.15523710
0.33379851 0.58326545 0.15546551
0.83418191 0.33256348 0.15544039
0.33368799 0.83276733 0.15564670
0.08348730 0.08303829 0.15542412
0.08328085 0.83320120 0.15534180
0.83386974 0.08274751 0.15581461
0.41998511 0.41513919 0.23342180
0.41970920 0.16298777 0.23451487
0.16785018 0.41467487 0.23699688
0.66818611 0.16505398 0.23522014
0.16768323 0.66749474 0.23445043
0.91756350 0.91558527 0.23498959
0.91579180 0.66708263 0.23474523
0.66793409 0.91523960 0.23489318
0.16794431 0.16310871 0.23460629
0.91553331 0.41564249 0.23474959
0.91756223 0.16532973 0.23497261
0.66801967 0.41534377 0.23505261
0.41805296 0.91468248 0.23493331
0.41794266 0.66562778 0.23534233
0.16768364 0.91529161 0.23487056
0.66721381 0.66560300 0.23502091
0.47474132 0.35271717 0.33078507
0.39614040 0.50918969 0.31852922
0.25196429 0.43119204 0.32327769
0.08603404 0.51098384 0.32082288
0.39106583 0.44081076 0.33860444
0.16939017 0.42197818 0.31379691
0.53187100 0.46480237 0.40380431
0.28388003 0.59392342 0.43067351
0.39770878 0.47511918 0.40946359
position of ions in cartesian coordinates (Angst):
11.08709130 6.40113803 29.05122496
9.70123274 8.80151144 29.05122700
8.31538349 6.40112862 29.05126157
6.92951899 8.80150443 29.05115378
12.47286760 4.00070931 29.05110469
11.08693032 1.60026005 29.05105907
9.70122138 4.00075242 29.05113287
2.77186214 1.60029797 29.05112270
15.24469161 8.80165585 29.05112851
13.85881603 6.40125142 29.05113955
12.47296339 8.80152066 29.05111543
5.54367202 6.40121350 29.05120840
8.31550156 1.60028828 29.05109655
6.92960835 4.00072362 29.05119562
5.54374552 1.60029807 29.05114245
4.15780708 4.00075166 29.05103031
12.47283251 7.20108529 2.26439481
11.08709640 4.80093742 2.26436866
9.70118263 7.20116892 2.26461444
2.77217363 4.80055566 2.26499270
5.54348681 0.00003034 2.26435965
4.15760330 2.40079492 2.26488231
2.77197357 0.00004820 2.26432276
1.38644451 2.40067202 2.26465657
8.31535965 4.80097640 2.26434978
6.92957304 7.20118409 2.26435152
5.54321923 4.80062153 2.26485500
4.15771594 7.20078226 2.26455576
9.70126522 2.40021585 2.26434077
8.31545666 0.00016083 2.26437215
6.92911737 2.40057687 2.26451654
11.08694246 0.00015747 2.26433961
5.53385906 3.19809340 4.53508091
4.15988360 5.58848631 4.54090941
2.78493876 3.20190665 4.54921752
12.47347733 5.59684742 4.52273393
6.93561208 0.79632441 4.51617477
11.09138798 7.99604042 4.52050038
4.15908445 0.79092642 4.52020927
13.86399211 7.99713778 4.51529971
9.70275420 5.59331626 4.52396778
8.32201296 3.18919316 4.51001188
6.93409356 5.60024483 4.51664774
11.09204044 3.19312057 4.51591794
8.31596943 7.99584637 4.52191175
1.38593396 0.79729522 4.51544526
5.54213565 8.00001219 4.51305367
9.70373710 0.79450328 4.52678994
6.95763626 3.98597431 6.78146584
5.55678848 1.56493311 6.81322216
4.15966757 3.98151613 6.88533053
8.32308107 1.58477190 6.83371195
5.55931092 6.40897548 6.81135002
15.24843593 8.79102589 6.82701392
13.85123131 6.40501859 6.81991467
12.47890342 8.78770693 6.82421297
2.76616675 1.56609432 6.81587813
12.45451962 3.99080677 6.82004134
11.08941778 1.58741953 6.82652061
9.70870470 3.98793860 6.82884480
9.70540796 8.78235772 6.82537885
8.32356279 6.39104979 6.83726186
6.93296502 8.78820630 6.82355581
11.08706974 6.39081187 6.82792384
7.21867954 3.38662698 9.61010348
7.21463659 4.88900367 9.25404150
5.18379440 4.14010635 9.39199600
3.78646417 4.90623027 9.32067785
6.77932016 4.23246084 9.83727502
4.21722682 4.05163913 9.11655649
8.47340929 4.46281718 11.73148838
6.43973429 5.70257772 12.51210339
7.04315689 4.56187441 11.89590410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4762 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4224424E+04 (-0.2538834E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.822958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792911
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400519.15432447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58179502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00088895
eigenvalues EBANDS = 2457.42069267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.42404835 eV
energy without entropy = 4224.42315939 energy(sigma->0) = 4224.42375203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328504E+04 (-0.3929973E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.822958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792911
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400519.15432447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58179502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00126059
eigenvalues EBANDS = -1871.08110627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.07990013 eV
energy without entropy = -104.07863955 energy(sigma->0) = -104.07947994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3218999E+03 (-0.3013552E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.822958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792911
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400519.15432447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58179502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01384267
eigenvalues EBANDS = -2192.99607894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.97976955 eV
energy without entropy = -425.99361222 energy(sigma->0) = -425.98438377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8467492E+01 (-0.8360647E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.822958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792911
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400519.15432447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58179502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01511272
eigenvalues EBANDS = -2201.46484100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.44726156 eV
energy without entropy = -434.46237428 energy(sigma->0) = -434.45229913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2870262E+00 (-0.2862160E+00)
number of electron 674.0000014 magnetization 69.8192928
augmentation part 188.6732488 magnetization 54.3519398
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.822958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10199E+02 rms(broyden)= 0.10199E+02
rms(prec ) = 0.10265E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792911
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400519.15432447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58179502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01510366
eigenvalues EBANDS = -2201.75185816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73428778 eV
energy without entropy = -434.74939144 energy(sigma->0) = -434.73932233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.5421423E+02 (-0.1083763E+02)
number of electron 674.0000015 magnetization 66.6508720
augmentation part 198.8907006 magnetization 48.7175043
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.394498 electrons x Angstroem
Tr[quadrupol] -14396.083044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004553 eV
added-field ion interaction 7.148542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69510E+01 rms(broyden)= 0.69506E+01
rms(prec ) = 0.72707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
1.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79616925
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399764.56831396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.63966669
PAW double counting = 52271.90781078 -50563.59423353
entropy T*S EENTRO = 0.01033352
eigenvalues EBANDS = -2826.78663235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.52005624 eV
energy without entropy = -380.53038976 energy(sigma->0) = -380.52350074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10807
total energy-change (2. order) :-0.3069206E+03 (-0.3155450E+02)
number of electron 674.0000014 magnetization 64.9561657
augmentation part 184.7978649 magnetization 43.7099466
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.270634 electrons x Angstroem
Tr[quadrupol] -14414.426007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.812707 eV
added-field ion interaction -111.232707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13132E+02 rms(broyden)= 0.13132E+02
rms(prec ) = 0.17075E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
1.2194 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1241.60676507
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400587.57579258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.22676975
PAW double counting = 57146.00688881 -55479.44346836
entropy T*S EENTRO = -0.00421142
eigenvalues EBANDS = -2136.33279037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -687.44069574 eV
energy without entropy = -687.43648433 energy(sigma->0) = -687.43929194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) : 0.1698125E+03 (-0.1200982E+02)
number of electron 674.0000016 magnetization 62.6836610
augmentation part 197.3258549 magnetization 49.2082298
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.504762 electrons x Angstroem
Tr[quadrupol] -14410.630389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.359356 eV
added-field ion interaction 94.879185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92424E+01 rms(broyden)= 0.92420E+01
rms(prec ) = 0.10952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
1.5383 0.3914 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.17200825
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400169.97663012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.60104272
PAW double counting = 59422.29986620 -57782.83706873
entropy T*S EENTRO = -0.01197784
eigenvalues EBANDS = -2563.95054589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.62816206 eV
energy without entropy = -517.61618422 energy(sigma->0) = -517.62416945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.1254785E+03 (-0.6296634E+01)
number of electron 674.0000015 magnetization 60.7603511
augmentation part 202.6273084 magnetization 47.2618121
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.881906 electrons x Angstroem
Tr[quadrupol] -14389.288011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022754 eV
added-field ion interaction 23.874536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43744E+01 rms(broyden)= 0.43742E+01
rms(prec ) = 0.52309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
1.7511 0.5829 0.4269 0.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.50396232
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399576.85653531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.83943878
PAW double counting = 61691.98288513 -60076.88029170
entropy T*S EENTRO = 0.00578724
eigenvalues EBANDS = -2938.82005018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.14966036 eV
energy without entropy = -392.15544760 energy(sigma->0) = -392.15158944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.6776997E+01 (-0.3496718E+01)
number of electron 674.0000015 magnetization 59.0380947
augmentation part 200.7930252 magnetization 43.4626296
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.059766 electrons x Angstroem
Tr[quadrupol] -14402.652451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032857 eV
added-field ion interaction -31.851408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35901E+01 rms(broyden)= 0.35894E+01
rms(prec ) = 0.47561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
1.9199 0.6703 0.3783 0.3783 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.76791485
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399975.79738425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84246614
PAW double counting = 61763.36821318 -60138.56127755
entropy T*S EENTRO = -0.00564444
eigenvalues EBANDS = -2489.06209448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37266319 eV
energy without entropy = -385.36701875 energy(sigma->0) = -385.37078171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.1295516E+02 (-0.1982606E+01)
number of electron 674.0000016 magnetization 57.1963021
augmentation part 200.1515276 magnetization 42.2490877
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.741112 electrons x Angstroem
Tr[quadrupol] -14412.267948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016069 eV
added-field ion interaction 31.119074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48884E+01 rms(broyden)= 0.48881E+01
rms(prec ) = 0.65364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
2.2021 0.7460 0.4105 0.4105 0.1395 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.75518556
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400168.97884213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.46287034
PAW double counting = 62279.70592770 -60656.32356395
entropy T*S EENTRO = 0.01270107
eigenvalues EBANDS = -2372.03724521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.32782325 eV
energy without entropy = -398.34052432 energy(sigma->0) = -398.33205694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9748
total energy-change (2. order) : 0.2178021E+02 (-0.6114691E+00)
number of electron 674.0000015 magnetization 56.6391256
augmentation part 200.5431913 magnetization 42.2256952
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.685124 electrons x Angstroem
Tr[quadrupol] -14405.850598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013732 eV
added-field ion interaction 24.679809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26907E+01 rms(broyden)= 0.26907E+01
rms(prec ) = 0.32281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
1.9828 0.7397 0.7397 0.3480 0.3480 0.1381 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.31825680
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400057.62007797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76454530
PAW double counting = 63107.35754515 -61492.86409068
entropy T*S EENTRO = -0.00144679
eigenvalues EBANDS = -2446.57748935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.54761418 eV
energy without entropy = -376.54616738 energy(sigma->0) = -376.54713191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10054
total energy-change (2. order) : 0.2761430E+01 (-0.2459943E+00)
number of electron 674.0000015 magnetization 55.9164229
augmentation part 200.8733750 magnetization 39.7322222
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.615907 electrons x Angstroem
Tr[quadrupol] -14403.690054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011098 eV
added-field ion interaction 16.673526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19974E+01 rms(broyden)= 0.19974E+01
rms(prec ) = 0.24760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
2.0012 0.6907 0.6907 0.3875 0.3875 0.1389 0.2983 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.31460807
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400009.19412827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79544054
PAW double counting = 62664.16624469 -61045.07816961
entropy T*S EENTRO = -0.00408366
eigenvalues EBANDS = -2489.86123920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.78618407 eV
energy without entropy = -373.78210041 energy(sigma->0) = -373.78482285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) :-0.1894055E+01 (-0.1592821E+00)
number of electron 674.0000015 magnetization 54.0937180
augmentation part 200.8930002 magnetization 38.6523706
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.532899 electrons x Angstroem
Tr[quadrupol] -14401.883839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008308 eV
added-field ion interaction 22.376269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13192E+01 rms(broyden)= 0.13192E+01
rms(prec ) = 0.14176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
2.0997 0.8408 0.8408 0.5852 0.3397 0.3397 0.1387 0.2837 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.02014113
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399959.03420585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07533034
PAW double counting = 62610.25900294 -60990.40383238
entropy T*S EENTRO = -0.01150721
eigenvalues EBANDS = -2545.66031152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.68023921 eV
energy without entropy = -375.66873199 energy(sigma->0) = -375.67640347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.5320516E+01 (-0.1487897E+00)
number of electron 674.0000015 magnetization 51.5903969
augmentation part 201.0609438 magnetization 35.8087179
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.480564 electrons x Angstroem
Tr[quadrupol] -14398.535658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006756 eV
added-field ion interaction 17.311060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16492E+01 rms(broyden)= 0.16491E+01
rms(prec ) = 0.20716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
2.1231 0.9836 0.9836 0.5045 0.5045 0.3718 0.3718 0.1386 0.2067 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.95648361
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399906.56882879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.82676980
PAW double counting = 62818.96590865 -61201.17436259
entropy T*S EENTRO = -0.00536840
eigenvalues EBANDS = -2593.07650043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.00075479 eV
energy without entropy = -380.99538638 energy(sigma->0) = -380.99896532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.4144239E+01 (-0.1246832E+00)
number of electron 674.0000015 magnetization 49.8375244
augmentation part 200.6990086 magnetization 35.2670075
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.521858 electrons x Angstroem
Tr[quadrupol] -14398.895147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007967 eV
added-field ion interaction 15.684503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19342E+01 rms(broyden)= 0.19342E+01
rms(prec ) = 0.24951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
1.9399 1.0819 1.0819 0.5974 0.5974 0.3523 0.3523 0.3586 0.1387 0.2274
0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.32871566
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399947.04696875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36250690
PAW double counting = 62911.50145984 -61293.51817984
entropy T*S EENTRO = -0.01842889
eigenvalues EBANDS = -2553.82924194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.14499366 eV
energy without entropy = -385.12656478 energy(sigma->0) = -385.13885070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.1159918E+01 (-0.6725919E-01)
number of electron 674.0000015 magnetization 47.5095032
augmentation part 200.4727630 magnetization 32.3621909
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.426019 electrons x Angstroem
Tr[quadrupol] -14400.522311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005310 eV
added-field ion interaction 11.532985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15800E+01 rms(broyden)= 0.15800E+01
rms(prec ) = 0.20799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6578
1.7935 1.7935 0.9163 0.6261 0.6261 0.6771 0.3464 0.3464 0.1387 0.2402
0.1944 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.17985527
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400000.62246881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54239954
PAW double counting = 62797.88903314 -61177.91794920
entropy T*S EENTRO = -0.01205281
eigenvalues EBANDS = -2498.43887226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.30491177 eV
energy without entropy = -386.29285896 energy(sigma->0) = -386.30089417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.1920505E+01 (-0.8537270E-01)
number of electron 674.0000015 magnetization 44.7562183
augmentation part 200.2627742 magnetization 30.0651717
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.450791 electrons x Angstroem
Tr[quadrupol] -14402.402003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005945 eV
added-field ion interaction 10.858605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10353E+01 rms(broyden)= 0.10353E+01
rms(prec ) = 0.12575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
1.9197 1.9197 1.0438 0.6475 0.6475 0.6807 0.3526 0.3526 0.3122 0.1387
0.2448 0.2000 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50483968
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400051.47075675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57665243
PAW double counting = 62798.46534609 -61178.11179269
entropy T*S EENTRO = -0.00843705
eigenvalues EBANDS = -2447.25641171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.22541664 eV
energy without entropy = -388.21697959 energy(sigma->0) = -388.22260429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.3456339E+01 (-0.8481973E-01)
number of electron 674.0000015 magnetization 41.5471522
augmentation part 200.2891840 magnetization 27.6447293
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.577118 electrons x Angstroem
Tr[quadrupol] -14403.923826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009744 eV
added-field ion interaction 29.398747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65145E+00 rms(broyden)= 0.65140E+00
rms(prec ) = 0.68344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.3479 1.9466 0.9334 0.9334 0.6860 0.6860 0.5760 0.3521 0.3521 0.3250
0.1387 0.2333 0.1988 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.04118277
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400064.28712751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.72550533
PAW double counting = 62812.39582925 -61192.62167968
entropy T*S EENTRO = -0.01449170
eigenvalues EBANDS = -2452.99611698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.68175514 eV
energy without entropy = -391.66726345 energy(sigma->0) = -391.67692458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.4122682E+01 (-0.1060708E+00)
number of electron 674.0000015 magnetization 38.8320371
augmentation part 200.3853275 magnetization 26.1172398
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.652794 electrons x Angstroem
Tr[quadrupol] -14403.790523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012467 eV
added-field ion interaction 37.149132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63765E+00 rms(broyden)= 0.63764E+00
rms(prec ) = 0.66445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
2.6663 1.9687 1.0431 1.0431 0.7085 0.7085 0.4644 0.4644 0.3503 0.3503
0.1387 0.2705 0.2342 0.1995 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.78884466
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400046.15677400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.94048500
PAW double counting = 62759.72972020 -61140.12871951
entropy T*S EENTRO = -0.01355181
eigenvalues EBANDS = -2480.03958489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.80443698 eV
energy without entropy = -395.79088517 energy(sigma->0) = -395.79991971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.2736532E+01 (-0.7679688E-01)
number of electron 674.0000015 magnetization 36.0137656
augmentation part 200.4264765 magnetization 24.2445328
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.657991 electrons x Angstroem
Tr[quadrupol] -14403.486480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012666 eV
added-field ion interaction 35.481655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54673E+00 rms(broyden)= 0.54672E+00
rms(prec ) = 0.56305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.8855 2.0485 1.1234 1.1234 0.6987 0.6987 0.5870 0.5870 0.3501 0.3501
0.3159 0.1387 0.2390 0.1908 0.1978 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.12116826
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400034.82293608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.08397940
PAW double counting = 62696.99396857 -61077.18754273
entropy T*S EENTRO = -0.01692424
eigenvalues EBANDS = -2490.78782563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.54096909 eV
energy without entropy = -398.52404484 energy(sigma->0) = -398.53532767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11610
total energy-change (2. order) :-0.3189971E+01 (-0.8046800E-01)
number of electron 674.0000015 magnetization 31.4664130
augmentation part 200.3568096 magnetization 20.7811692
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.631555 electrons x Angstroem
Tr[quadrupol] -14403.589529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011669 eV
added-field ion interaction 30.287449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50553E+00 rms(broyden)= 0.50553E+00
rms(prec ) = 0.51861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7784
3.3571 2.1718 1.2389 1.2389 0.6735 0.6735 0.7464 0.7464 0.3510 0.3510
0.4257 0.2971 0.1387 0.2363 0.1869 0.2000 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.92796015
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400036.94074177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.73834743
PAW double counting = 62625.57479197 -61005.27226819
entropy T*S EENTRO = -0.01405349
eigenvalues EBANDS = -2484.82011929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.73093984 eV
energy without entropy = -401.71688635 energy(sigma->0) = -401.72625535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12568
total energy-change (2. order) :-0.4435742E+01 (-0.1598969E+00)
number of electron 674.0000015 magnetization 25.1275498
augmentation part 200.1937709 magnetization 16.1320063
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.532207 electrons x Angstroem
Tr[quadrupol] -14404.000606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008286 eV
added-field ion interaction 22.347226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52055E+00 rms(broyden)= 0.52054E+00
rms(prec ) = 0.56158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
5.2239 2.2120 1.3090 1.3090 0.8776 0.8776 0.6870 0.6870 0.5506 0.3511
0.3511 0.3300 0.1387 0.2912 0.2353 0.1995 0.1894 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.99111945
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400044.91351519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.41300914
PAW double counting = 62516.63129550 -60895.56135269
entropy T*S EENTRO = -0.01964466
eigenvalues EBANDS = -2470.78273682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16668190 eV
energy without entropy = -406.14703724 energy(sigma->0) = -406.16013368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13313
total energy-change (2. order) :-0.3944663E+01 (-0.2212350E+00)
number of electron 674.0000015 magnetization 19.4397393
augmentation part 200.0716226 magnetization 13.2914865
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.410457 electrons x Angstroem
Tr[quadrupol] -14405.175568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004929 eV
added-field ion interaction 16.010292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61685E+00 rms(broyden)= 0.61683E+00
rms(prec ) = 0.66682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
6.3021 2.2900 1.3645 1.3645 0.9178 0.9178 0.6915 0.6915 0.5448 0.3512
0.3512 0.3459 0.3033 0.1387 0.2346 0.2046 0.1946 0.1946 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.65754282
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400056.87760829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47959097
PAW double counting = 62399.20054227 -60777.71684032
entropy T*S EENTRO = -0.02515857
eigenvalues EBANDS = -2453.90455673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11134449 eV
energy without entropy = -410.08618592 energy(sigma->0) = -410.10295830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12415
total energy-change (2. order) :-0.1964280E+01 (-0.1095211E+00)
number of electron 674.0000015 magnetization 18.6898439
augmentation part 200.0318763 magnetization 14.8648343
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.277104 electrons x Angstroem
Tr[quadrupol] -14406.435687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002246 eV
added-field ion interaction 8.328387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58375E+00 rms(broyden)= 0.58374E+00
rms(prec ) = 0.61309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
6.3568 2.2967 1.3754 1.3754 0.9173 0.9173 0.6918 0.6918 0.5384 0.3513
0.3513 0.3396 0.3041 0.1387 0.2346 0.2019 0.1916 0.1916 0.1586 0.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.97832073
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400067.91648611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92683598
PAW double counting = 62276.05521032 -60654.10733669
entropy T*S EENTRO = -0.01930171
eigenvalues EBANDS = -2436.06801037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07562447 eV
energy without entropy = -412.05632275 energy(sigma->0) = -412.06919056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10579
total energy-change (2. order) :-0.5661983E+00 (-0.4576665E-02)
number of electron 674.0000015 magnetization 18.7134697
augmentation part 200.0135320 magnetization 15.1817395
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.253457 electrons x Angstroem
Tr[quadrupol] -14406.536364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001879 eV
added-field ion interaction 6.105247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55903E+00 rms(broyden)= 0.55903E+00
rms(prec ) = 0.58679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
6.5053 2.3058 1.3958 1.3958 0.9142 0.9142 0.6927 0.6927 0.5326 0.3512
0.3512 0.3092 0.3092 0.3323 0.3008 0.1387 0.2351 0.2015 0.1928 0.1928
0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.75554688
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400070.54224195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39322131
PAW double counting = 62262.74298717 -60640.73159950
entropy T*S EENTRO = -0.01748489
eigenvalues EBANDS = -2431.31739521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64182282 eV
energy without entropy = -412.62433793 energy(sigma->0) = -412.63599452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.5237242E-01 (-0.1098138E-02)
number of electron 674.0000015 magnetization 18.7260865
augmentation part 200.0141356 magnetization 15.1877045
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.255694 electrons x Angstroem
Tr[quadrupol] -14406.454431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001913 eV
added-field ion interaction 5.396232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55821E+00 rms(broyden)= 0.55821E+00
rms(prec ) = 0.58580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
6.6343 2.2958 1.4322 1.4322 0.8832 0.8832 0.6908 0.6908 0.5405 0.3646
0.3646 0.3512 0.3512 0.3342 0.2979 0.2352 0.1387 0.2012 0.1918 0.1918
0.1649 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.04649921
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400070.44495138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34039017
PAW double counting = 62263.08515796 -60641.07536356
entropy T*S EENTRO = -0.01754790
eigenvalues EBANDS = -2430.70352311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69419524 eV
energy without entropy = -412.67664734 energy(sigma->0) = -412.68834594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.5513741E-01 (-0.4089876E-03)
number of electron 674.0000015 magnetization 17.5132324
augmentation part 200.0063910 magnetization 13.8873165
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.243147 electrons x Angstroem
Tr[quadrupol] -14406.515264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001730 eV
added-field ion interaction 5.131424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55791E+00 rms(broyden)= 0.55791E+00
rms(prec ) = 0.59110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9311
7.7953 2.1201 1.3525 1.3525 0.9378 0.9378 1.0905 0.6894 0.6894 0.7751
0.5591 0.3511 0.3511 0.3760 0.1387 0.3194 0.2658 0.2658 0.2387 0.2287
0.1994 0.1882 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.78187421
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400073.36709645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34978324
PAW double counting = 62272.60730206 -60650.58956872
entropy T*S EENTRO = -0.01852660
eigenvalues EBANDS = -2427.58824375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.74933264 eV
energy without entropy = -412.73080605 energy(sigma->0) = -412.74315711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15435
total energy-change (2. order) :-0.2990935E+00 (-0.1294082E-01)
number of electron 674.0000015 magnetization 16.4926040
augmentation part 199.9784223 magnetization 13.1298204
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.176936 electrons x Angstroem
Tr[quadrupol] -14407.510417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000916 eV
added-field ion interaction 3.734091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52633E+00 rms(broyden)= 0.52633E+00
rms(prec ) = 0.53870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
8.1461 2.0771 1.3361 1.3361 1.1483 1.1483 1.0984 0.6892 0.6892 0.7901
0.5604 0.3512 0.3512 0.3562 0.3038 0.3038 0.2988 0.1387 0.2351 0.2145
0.2145 0.1887 0.1995 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38535477
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400095.89178906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22706234
PAW double counting = 62340.77418999 -60719.11507460
entropy T*S EENTRO = -0.01719738
eigenvalues EBANDS = -2403.48611555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04842613 eV
energy without entropy = -413.03122875 energy(sigma->0) = -413.04269367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14165
total energy-change (2. order) :-0.5332842E-01 (-0.4805660E-02)
number of electron 674.0000015 magnetization 13.6164887
augmentation part 199.9694440 magnetization 10.4648186
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.117945 electrons x Angstroem
Tr[quadrupol] -14408.226430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 2.489142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54979E+00 rms(broyden)= 0.54979E+00
rms(prec ) = 0.56500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
8.9371 2.0537 1.4939 1.4939 1.3438 1.3438 0.9675 0.8333 0.6899 0.6899
0.5807 0.4205 0.4205 0.3510 0.3510 0.3573 0.1387 0.3101 0.2627 0.2392
0.2392 0.2319 0.1883 0.1936 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14091447
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400111.47739317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25851250
PAW double counting = 62381.55596860 -60760.12173605
entropy T*S EENTRO = -0.01612711
eigenvalues EBANDS = -2386.51703716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10175455 eV
energy without entropy = -413.08562744 energy(sigma->0) = -413.09637885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16173
total energy-change (2. order) : 0.5167877E+00 (-0.1628091E-01)
number of electron 674.0000015 magnetization 8.5664166
augmentation part 199.9594669 magnetization 6.0178543
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.024892 electrons x Angstroem
Tr[quadrupol] -14409.999790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.525323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69623E+00 rms(broyden)= 0.69623E+00
rms(prec ) = 0.73307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
12.0967 2.0022 2.0022 2.0387 1.2959 1.2959 0.8248 0.6999 0.6999 0.6207
0.6207 0.6933 0.6933 0.3510 0.3510 0.3884 0.3290 0.1387 0.2578 0.2578
0.2394 0.2394 0.2314 0.1884 0.1995 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12683889
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400149.53967257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97151735
PAW double counting = 62462.68795115 -60841.72587125
entropy T*S EENTRO = -0.00557039
eigenvalues EBANDS = -2345.17530337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58496683 eV
energy without entropy = -412.57939643 energy(sigma->0) = -412.58311003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16761
total energy-change (2. order) : 0.7360876E+00 (-0.2296697E-01)
number of electron 674.0000015 magnetization 3.3792504
augmentation part 199.9553639 magnetization 1.7118654
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.235013 electrons x Angstroem
Tr[quadrupol] -14412.475470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001616 eV
added-field ion interaction -4.959775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91680E+00 rms(broyden)= 0.91680E+00
rms(prec ) = 0.97449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
15.9913 2.1913 2.1913 2.0203 1.2000 1.2000 0.8074 0.8074 0.8366 0.6804
0.6804 0.6395 0.6395 0.3510 0.3510 0.4022 0.1387 0.3188 0.3000 0.3000
0.2325 0.2327 0.2327 0.1994 0.1938 0.1881 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.69078847
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400199.34815709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94631675
PAW double counting = 62538.71167422 -60918.30748472
entropy T*S EENTRO = 0.00436517
eigenvalues EBANDS = -2290.62152538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84887922 eV
energy without entropy = -411.85324439 energy(sigma->0) = -411.85033428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15764
total energy-change (2. order) : 0.1115969E+00 (-0.1500329E-01)
number of electron 674.0000015 magnetization 2.7987586
augmentation part 199.9453178 magnetization 2.1419916
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.373592 electrons x Angstroem
Tr[quadrupol] -14414.409132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004083 eV
added-field ion interaction -7.884382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97244E+00 rms(broyden)= 0.97244E+00
rms(prec ) = 0.10424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
16.8543 2.1139 2.1139 2.0127 1.1082 1.1082 0.9540 0.9540 0.6837 0.6837
0.7998 0.6540 0.6540 0.3509 0.3509 0.3881 0.3881 0.3706 0.1387 0.3077
0.2737 0.2346 0.2272 0.2272 0.1994 0.1884 0.1937 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.76371492
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400230.93664440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22565296
PAW double counting = 62544.12241011 -60924.08714155
entropy T*S EENTRO = 0.00979393
eigenvalues EBANDS = -2255.91021164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73728230 eV
energy without entropy = -411.74707623 energy(sigma->0) = -411.74054695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15212
total energy-change (2. order) :-0.6648768E+00 (-0.1457523E-01)
number of electron 674.0000015 magnetization 2.5211185
augmentation part 199.9290147 magnetization 2.0772372
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.341199 electrons x Angstroem
Tr[quadrupol] -14414.011725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003406 eV
added-field ion interaction -7.200747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80157E+00 rms(broyden)= 0.80157E+00
rms(prec ) = 0.85979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
17.6790 2.0416 2.0131 2.0131 1.2236 1.2236 1.0203 1.0203 0.6855 0.6855
0.7305 0.7305 0.6785 0.5205 0.5205 0.3509 0.3509 0.3723 0.3364 0.1387
0.2755 0.2755 0.2341 0.2316 0.2316 0.1994 0.1884 0.1936 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44802702
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400214.15717779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45901402
PAW double counting = 62487.50840552 -60867.35741773
entropy T*S EENTRO = 0.01071724
eigenvalues EBANDS = -2273.38887072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40215907 eV
energy without entropy = -412.41287631 energy(sigma->0) = -412.40573149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16092
total energy-change (2. order) :-0.1052781E+01 (-0.1720919E-01)
number of electron 674.0000015 magnetization 2.1060027
augmentation part 199.9544530 magnetization 1.7815342
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.274057 electrons x Angstroem
Tr[quadrupol] -14413.170524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002197 eV
added-field ion interaction -5.783759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60531E+00 rms(broyden)= 0.60531E+00
rms(prec ) = 0.66212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
18.8663 2.0741 1.9821 1.9821 1.4937 1.4937 1.0636 1.0636 0.6849 0.6849
0.7813 0.7813 0.6051 0.6051 0.6345 0.3510 0.3510 0.4131 0.1387 0.3270
0.2949 0.2949 0.2557 0.2349 0.2276 0.2276 0.1994 0.1884 0.1936 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.86622315
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400180.99982060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10798217
PAW double counting = 62403.84096120 -60783.46302339
entropy T*S EENTRO = 0.00817427
eigenvalues EBANDS = -2307.89058074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45494057 eV
energy without entropy = -413.46311485 energy(sigma->0) = -413.45766533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15367
total energy-change (2. order) :-0.9339653E+00 (-0.9114799E-02)
number of electron 674.0000015 magnetization 1.8588401
augmentation part 199.9922209 magnetization 1.6500110
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.210736 electrons x Angstroem
Tr[quadrupol] -14412.396714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001299 eV
added-field ion interaction -4.447430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48148E+00 rms(broyden)= 0.48147E+00
rms(prec ) = 0.55139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
19.8257 2.0776 2.0265 2.0265 1.6133 1.6133 1.1516 1.1516 0.6838 0.6838
0.7774 0.7774 0.6348 0.6348 0.6414 0.3510 0.3510 0.4341 0.3375 0.3375
0.1387 0.2996 0.2725 0.2345 0.2282 0.2282 0.1995 0.1883 0.1936 0.1915
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20345072
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400147.79310773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82198888
PAW double counting = 62343.38594760 -60722.87410029
entropy T*S EENTRO = 0.00897905
eigenvalues EBANDS = -2342.21720744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38890585 eV
energy without entropy = -414.39788489 energy(sigma->0) = -414.39189886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14179
total energy-change (2. order) :-0.7261569E+00 (-0.5088262E-02)
number of electron 674.0000015 magnetization 1.4638711
augmentation part 200.0178660 magnetization 1.3246664
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.159262 electrons x Angstroem
Tr[quadrupol] -14411.606787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000742 eV
added-field ion interaction -3.361103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35256E+00 rms(broyden)= 0.35256E+00
rms(prec ) = 0.42007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
21.7789 2.2708 2.2708 1.9365 1.6358 1.6358 1.3280 1.3280 0.6814 0.6814
0.7673 0.7673 0.7053 0.7053 0.6121 0.5007 0.5007 0.3510 0.3510 0.3468
0.1387 0.3104 0.2793 0.2655 0.2344 0.2300 0.2300 0.1994 0.1936 0.1884
0.1705 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29033496
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400117.53569679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77390998
PAW double counting = 62314.17871110 -60693.64268544
entropy T*S EENTRO = 0.00638512
eigenvalues EBANDS = -2373.26116504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11506275 eV
energy without entropy = -415.12144787 energy(sigma->0) = -415.11719112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13494
total energy-change (2. order) :-0.5961352E+00 (-0.3643187E-02)
number of electron 674.0000015 magnetization 1.0349210
augmentation part 200.0398213 magnetization 0.9625137
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.116802 electrons x Angstroem
Tr[quadrupol] -14410.689125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -2.465028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24586E+00 rms(broyden)= 0.24586E+00
rms(prec ) = 0.29283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
22.9424 2.4970 2.4970 1.6388 1.6388 1.6599 1.4166 1.4166 0.6811 0.6811
0.7483 0.7483 0.7788 0.7788 0.5686 0.5536 0.5536 0.3510 0.3510 0.3504
0.1387 0.3257 0.2898 0.2898 0.2578 0.2343 0.2291 0.2291 0.1994 0.1884
0.1936 0.1699 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18675313
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400085.51894987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.87750317
PAW double counting = 62312.19961643 -60691.78217656
entropy T*S EENTRO = 0.00507175
eigenvalues EBANDS = -2405.75415932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71119791 eV
energy without entropy = -415.71626965 energy(sigma->0) = -415.71288849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.2975554E+00 (-0.9901588E-03)
number of electron 674.0000015 magnetization 0.6923332
augmentation part 200.0609133 magnetization 0.6880285
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.092146 electrons x Angstroem
Tr[quadrupol] -14410.120934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -1.944673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21274E+00 rms(broyden)= 0.21274E+00
rms(prec ) = 0.25016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
23.5262 2.6461 2.6461 1.6663 1.6663 1.5215 1.4700 1.4700 0.8039 0.8039
0.6820 0.6820 0.7714 0.7714 0.5818 0.5818 0.5946 0.3510 0.3510 0.3740
0.1387 0.3166 0.3166 0.3044 0.2689 0.2498 0.2346 0.2299 0.2299 0.1994
0.1884 0.1936 0.1700 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70725811
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400066.28508889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42799025
PAW double counting = 62328.87694400 -60708.64229823
entropy T*S EENTRO = 0.00440753
eigenvalues EBANDS = -2425.17310947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00875333 eV
energy without entropy = -416.01316086 energy(sigma->0) = -416.01022251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10584
total energy-change (2. order) :-0.6541479E-01 (-0.4532561E-03)
number of electron 674.0000015 magnetization 0.6050197
augmentation part 200.0800725 magnetization 0.6565805
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.067162 electrons x Angstroem
Tr[quadrupol] -14409.650045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -1.417395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21677E+00 rms(broyden)= 0.21677E+00
rms(prec ) = 0.25532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
23.6715 2.7119 2.7119 1.6931 1.6931 1.4965 1.4965 1.5047 0.8727 0.8727
0.6828 0.6828 0.7428 0.7428 0.6109 0.6109 0.6073 0.3510 0.3510 0.3768
0.3768 0.3606 0.1387 0.3015 0.2708 0.2708 0.2296 0.2296 0.2351 0.2268
0.1994 0.1884 0.1936 0.1698 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23465237
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400051.19690240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27777018
PAW double counting = 62342.94288927 -60722.82815163
entropy T*S EENTRO = 0.00432337
eigenvalues EBANDS = -2440.58389264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07416813 eV
energy without entropy = -416.07849150 energy(sigma->0) = -416.07560925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10657
total energy-change (2. order) :-0.1766965E-01 (-0.3375187E-03)
number of electron 674.0000015 magnetization 0.6645218
augmentation part 200.0966553 magnetization 0.7241069
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.034147 electrons x Angstroem
Tr[quadrupol] -14409.110867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -0.720651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21018E+00 rms(broyden)= 0.21018E+00
rms(prec ) = 0.24897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
23.6709 2.7724 2.7724 1.7090 1.7090 1.5759 1.5131 1.5131 0.9704 0.9704
0.6828 0.6828 0.7133 0.7133 0.6781 0.6781 0.6163 0.4546 0.4546 0.3510
0.3510 0.3501 0.1387 0.3060 0.2803 0.2803 0.2509 0.2343 0.2292 0.2292
0.1994 0.1936 0.1884 0.1821 0.1702 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93149448
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400035.94016106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19096834
PAW double counting = 62347.90060093 -60727.82424345
entropy T*S EENTRO = 0.00423251
eigenvalues EBANDS = -2456.42987290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09183778 eV
energy without entropy = -416.09607029 energy(sigma->0) = -416.09324861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.6656044E-01 (-0.6147709E-03)
number of electron 674.0000015 magnetization 0.9184879
augmentation part 200.1163375 magnetization 0.9501564
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.015806 electrons x Angstroem
Tr[quadrupol] -14408.288209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.663678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17737E+00 rms(broyden)= 0.17737E+00
rms(prec ) = 0.21002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
23.6463 2.8567 2.8567 1.8448 1.6736 1.6736 1.6259 1.6259 1.0706 1.0706
0.6820 0.6820 0.7408 0.7408 0.7134 0.7134 0.5748 0.5748 0.5276 0.3510
0.3510 0.3560 0.3410 0.1387 0.2961 0.2961 0.2692 0.2296 0.2296 0.2344
0.2425 0.1994 0.1936 0.1884 0.1707 0.1654 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31584996
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -400012.05118713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02273636
PAW double counting = 62346.90664076 -60726.81881866
entropy T*S EENTRO = 0.00389130
eigenvalues EBANDS = -2481.61265418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15839822 eV
energy without entropy = -416.16228952 energy(sigma->0) = -416.15969532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13554
total energy-change (2. order) :-0.2242179E+00 (-0.1961835E-02)
number of electron 674.0000015 magnetization 0.8906985
augmentation part 200.1405702 magnetization 0.8478497
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.115577 electrons x Angstroem
Tr[quadrupol] -14406.799605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction 5.542728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10240E+00 rms(broyden)= 0.10240E+00
rms(prec ) = 0.12350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
23.7092 3.3463 2.6718 1.9833 1.8087 1.8087 1.6309 1.6309 1.0757 1.0757
0.6818 0.6818 0.7594 0.7594 0.7468 0.7468 0.6042 0.6042 0.5381 0.3510
0.3510 0.3961 0.3551 0.3551 0.1387 0.2912 0.2912 0.2707 0.2295 0.2295
0.2422 0.2343 0.1994 0.1936 0.1884 0.1703 0.1653 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.19451717
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399971.20476213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63595030
PAW double counting = 62329.46480664 -60709.24696234
entropy T*S EENTRO = 0.00272753
eigenvalues EBANDS = -2527.30403668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38261616 eV
energy without entropy = -416.38534369 energy(sigma->0) = -416.38352533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.1719118E+00 (-0.1273068E-02)
number of electron 674.0000015 magnetization 0.7022108
augmentation part 200.1583501 magnetization 0.6392778
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.194178 electrons x Angstroem
Tr[quadrupol] -14405.460638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001103 eV
added-field ion interaction 8.732819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52823E-01 rms(broyden)= 0.52819E-01
rms(prec ) = 0.59197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
23.7268 4.1839 2.2067 2.2067 1.9542 1.9542 1.6132 1.6132 1.1059 1.1059
0.6820 0.6820 0.7673 0.7673 0.7866 0.7866 0.6309 0.6309 0.5368 0.3510
0.3510 0.4469 0.4410 0.3491 0.1387 0.3130 0.2929 0.2929 0.2666 0.2295
0.2295 0.2343 0.2413 0.1994 0.1936 0.1884 0.1703 0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.38389570
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399935.63670929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33302511
PAW double counting = 62321.61719396 -60701.34135406
entropy T*S EENTRO = 0.00242771
eigenvalues EBANDS = -2565.98815048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55452799 eV
energy without entropy = -416.55695570 energy(sigma->0) = -416.55533722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13328
total energy-change (2. order) :-0.7941155E-01 (-0.1450793E-02)
number of electron 674.0000015 magnetization 0.6507914
augmentation part 200.1796100 magnetization 0.6052998
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.276906 electrons x Angstroem
Tr[quadrupol] -14403.848768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002243 eV
added-field ion interaction 10.801012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55274E-01 rms(broyden)= 0.55270E-01
rms(prec ) = 0.60779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
23.6549 4.7770 2.2220 2.2220 1.8990 1.8990 1.6256 1.6256 1.3098 1.3098
0.6820 0.6820 0.8015 0.8015 0.7709 0.7709 0.7285 0.6539 0.6539 0.5895
0.4546 0.3510 0.3510 0.3653 0.3397 0.1387 0.3059 0.2879 0.2879 0.2652
0.2295 0.2295 0.2343 0.2414 0.1994 0.1936 0.1884 0.1703 0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.45094843
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399894.97353052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11595906
PAW double counting = 62315.82581067 -60695.51536915
entropy T*S EENTRO = 0.00175285
eigenvalues EBANDS = -2608.61465423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63393954 eV
energy without entropy = -416.63569239 energy(sigma->0) = -416.63452382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11974
total energy-change (2. order) :-0.8903250E-02 (-0.6887992E-03)
number of electron 674.0000015 magnetization 0.6044793
augmentation part 200.1916633 magnetization 0.5598247
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.333648 electrons x Angstroem
Tr[quadrupol] -14402.724178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003257 eV
added-field ion interaction 12.018791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76797E-01 rms(broyden)= 0.76796E-01
rms(prec ) = 0.83561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
23.6936 5.3700 2.4729 2.4729 1.6287 1.6287 1.7297 1.7297 1.4678 1.4678
0.9192 0.8444 0.8444 0.6820 0.6820 0.7629 0.7629 0.6479 0.6479 0.6079
0.3510 0.3510 0.4505 0.4505 0.3491 0.3491 0.1387 0.2989 0.2845 0.2845
0.2646 0.2295 0.2295 0.2343 0.2410 0.1994 0.1936 0.1884 0.1703 0.1653
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.66771424
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399868.12714086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03786758
PAW double counting = 62311.24972933 -60690.90690981
entropy T*S EENTRO = 0.00171980
eigenvalues EBANDS = -2636.64096643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64284279 eV
energy without entropy = -416.64456259 energy(sigma->0) = -416.64341606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.6069469E-01 (-0.3792575E-03)
number of electron 674.0000015 magnetization 0.3157314
augmentation part 200.1916331 magnetization 0.2669330
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.357182 electrons x Angstroem
Tr[quadrupol] -14402.126185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003732 eV
added-field ion interaction 12.866566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80022E-01 rms(broyden)= 0.80021E-01
rms(prec ) = 0.85715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
23.9969 6.2708 2.5666 2.5666 1.9507 1.6223 1.6223 1.7184 1.7184 1.1830
1.1830 0.6820 0.6820 0.8210 0.8210 0.7632 0.7632 0.7505 0.6443 0.6443
0.5475 0.4689 0.3510 0.3510 0.3691 0.1387 0.3343 0.3274 0.2941 0.2941
0.2692 0.2617 0.2295 0.2295 0.2343 0.2410 0.1994 0.1936 0.1884 0.1703
0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51501334
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399854.83488079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96318372
PAW double counting = 62309.25497313 -60688.88515349
entropy T*S EENTRO = 0.00184334
eigenvalues EBANDS = -2650.79366010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70353748 eV
energy without entropy = -416.70538082 energy(sigma->0) = -416.70415192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.1053862E+00 (-0.4147209E-03)
number of electron 674.0000015 magnetization 0.0847634
augmentation part 200.1889137 magnetization 0.0769651
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.350740 electrons x Angstroem
Tr[quadrupol] -14401.876578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003599 eV
added-field ion interaction 12.634505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63196E-01 rms(broyden)= 0.63196E-01
rms(prec ) = 0.69910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
24.2887 7.4543 2.7545 2.7545 2.1040 1.6227 1.6227 1.6983 1.6983 1.2682
1.2682 0.8369 0.8369 0.6820 0.6820 0.7557 0.7557 0.7967 0.6468 0.6468
0.5775 0.4955 0.3510 0.3510 0.4351 0.3584 0.3480 0.1387 0.3053 0.2917
0.2917 0.2668 0.2295 0.2295 0.2545 0.2343 0.2411 0.1994 0.1884 0.1936
0.1703 0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.28308539
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399850.21984553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86577742
PAW double counting = 62315.45811007 -60695.12972171
entropy T*S EENTRO = 0.00212114
eigenvalues EBANDS = -2655.14359385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80892372 eV
energy without entropy = -416.81104485 energy(sigma->0) = -416.80963076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.7706545E-01 (-0.3847691E-03)
number of electron 674.0000015 magnetization 0.0837791
augmentation part 200.1883983 magnetization 0.1083117
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.342738 electrons x Angstroem
Tr[quadrupol] -14401.693908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003437 eV
added-field ion interaction 12.346260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49670E-01 rms(broyden)= 0.49670E-01
rms(prec ) = 0.57738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
24.3203 8.4869 2.7401 2.7401 2.2524 1.7958 1.7958 1.6202 1.6202 1.3154
1.3154 0.8770 0.8770 0.6820 0.6820 0.7500 0.7500 0.7175 0.7175 0.6328
0.6328 0.5619 0.3510 0.3510 0.4488 0.3811 0.3429 0.3429 0.1387 0.2950
0.2950 0.2841 0.2667 0.2295 0.2295 0.2343 0.2472 0.2412 0.1994 0.1884
0.1936 0.1703 0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99500328
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399846.95718382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79626097
PAW double counting = 62321.07008365 -60700.78625917
entropy T*S EENTRO = 0.00237603
eigenvalues EBANDS = -2658.08141348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88598917 eV
energy without entropy = -416.88836520 energy(sigma->0) = -416.88678118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.6527160E-01 (-0.2377973E-03)
number of electron 674.0000015 magnetization 0.0028045
augmentation part 200.1875982 magnetization 0.0186201
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.340872 electrons x Angstroem
Tr[quadrupol] -14401.515539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003399 eV
added-field ion interaction 12.279047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46288E-01 rms(broyden)= 0.46288E-01
rms(prec ) = 0.55233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
24.4224 7.4084 2.8661 1.6724 1.6724 1.6668 1.6668 1.4073 1.4073 1.3193
0.8923 0.8923 0.7553 0.7553 0.6530 0.6159 0.6159 0.5508 0.4455 0.4455
0.4426 0.4120 0.3626 0.3626 0.1443 0.3393 0.1704 0.1653 0.1672 0.1871
0.1940 0.2170 0.2170 0.2877 0.2877 0.2802 0.2614 0.2333 0.2441 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.92782715
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399843.86450939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73734483
PAW double counting = 62325.45623840 -60705.20607829
entropy T*S EENTRO = 0.00225342
eigenvalues EBANDS = -2661.07948025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95126077 eV
energy without entropy = -416.95351419 energy(sigma->0) = -416.95201191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12667
total energy-change (2. order) :-0.9388314E-02 (-0.4896089E-03)
number of electron 674.0000015 magnetization 0.1020082
augmentation part 200.1726048 magnetization 0.1290365
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.290823 electrons x Angstroem
Tr[quadrupol] -14402.095114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002474 eV
added-field ion interaction 10.476151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15069E-01 rms(broyden)= 0.15065E-01
rms(prec ) = 0.17392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
24.3004 8.2549 2.8809 1.9865 1.9865 1.6718 1.6718 1.5012 1.5012 1.2147
0.8845 0.8845 0.7625 0.7625 0.6454 0.6454 0.6068 0.6068 0.5662 0.4518
0.3874 0.3874 0.4026 0.3673 0.3566 0.1444 0.1653 0.1673 0.1704 0.2172
0.2172 0.1872 0.1939 0.3140 0.2941 0.2865 0.2763 0.2634 0.2332 0.2416
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.12585664
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399860.75885105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79894951
PAW double counting = 62328.56806683 -60708.33083269
entropy T*S EENTRO = 0.00263872
eigenvalues EBANDS = -2642.44162041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96064908 eV
energy without entropy = -416.96328781 energy(sigma->0) = -416.96152866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.5092524E-01 (-0.1487909E-03)
number of electron 674.0000015 magnetization 0.0967218
augmentation part 200.1695736 magnetization 0.0952466
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.287695 electrons x Angstroem
Tr[quadrupol] -14401.985950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002421 eV
added-field ion interaction 10.363458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10654E-01 rms(broyden)= 0.10653E-01
rms(prec ) = 0.12295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
24.2576 9.3170 2.8766 2.1596 2.1596 1.6699 1.6699 1.5896 1.5896 1.0702
0.9276 0.9276 0.7531 0.7531 0.7633 0.7633 0.5976 0.5976 0.5709 0.5709
0.4302 0.4302 0.4193 0.1347 0.3790 0.3579 0.3579 0.1653 0.1674 0.1704
0.2206 0.2206 0.1873 0.1939 0.3067 0.2920 0.2853 0.2752 0.2627 0.2335
0.2415 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.01321676
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399859.12348149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75605212
PAW double counting = 62328.13065100 -60707.87815049
entropy T*S EENTRO = 0.00253507
eigenvalues EBANDS = -2643.98754065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01157432 eV
energy without entropy = -417.01410939 energy(sigma->0) = -417.01241934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.4129254E-01 (-0.8678847E-04)
number of electron 674.0000015 magnetization 0.0462886
augmentation part 200.1686556 magnetization 0.0413773
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.280243 electrons x Angstroem
Tr[quadrupol] -14401.966866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002298 eV
added-field ion interaction 10.095022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11798E-01 rms(broyden)= 0.11797E-01
rms(prec ) = 0.13258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
24.2788 9.8592 2.8403 2.2213 2.2213 1.6686 1.6686 1.6283 1.6283 1.0083
0.9595 0.9595 0.8531 0.8531 0.7471 0.7471 0.6282 0.6282 0.5804 0.5804
0.4207 0.4207 0.4198 0.4198 0.1302 0.3573 0.3573 0.1653 0.1675 0.1705
0.2219 0.2219 0.1873 0.1937 0.3324 0.3051 0.2336 0.2415 0.2415 0.2631
0.2736 0.2885 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.74490436
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399858.63257669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71099554
PAW double counting = 62325.13478671 -60704.86447861
entropy T*S EENTRO = 0.00245173
eigenvalues EBANDS = -2644.22409327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05286686 eV
energy without entropy = -417.05531859 energy(sigma->0) = -417.05368410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.3082779E-01 (-0.4389370E-04)
number of electron 674.0000015 magnetization 0.0303693
augmentation part 200.1691014 magnetization 0.0342307
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.272193 electrons x Angstroem
Tr[quadrupol] -14401.991089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002168 eV
added-field ion interaction 9.805067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13053E-01 rms(broyden)= 0.13053E-01
rms(prec ) = 0.14812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
24.2380 10.2965 2.7191 2.3598 2.3598 1.6610 1.6610 1.5756 1.5756 1.2592
0.9713 0.9713 0.8862 0.8862 0.7642 0.7642 0.6553 0.6553 0.6057 0.6057
0.5085 0.4437 0.4437 0.4359 0.1272 0.3567 0.3567 0.3627 0.1705 0.1653
0.1675 0.2229 0.2229 0.1872 0.1936 0.3165 0.2876 0.2876 0.2751 0.2751
0.2628 0.2337 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.45507898
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399858.84184717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67342478
PAW double counting = 62322.43771851 -60702.15708015
entropy T*S EENTRO = 0.00236734
eigenvalues EBANDS = -2643.72850031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08369465 eV
energy without entropy = -417.08606199 energy(sigma->0) = -417.08448376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) :-0.2434487E-01 (-0.2541131E-04)
number of electron 674.0000015 magnetization 0.0363510
augmentation part 200.1685534 magnetization 0.0414438
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.263106 electrons x Angstroem
Tr[quadrupol] -14402.042754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002025 eV
added-field ion interaction 9.477709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11796E-01 rms(broyden)= 0.11796E-01
rms(prec ) = 0.13930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
19.7116 8.5795 2.4155 1.9055 1.9055 1.1313 1.1313 1.2763 1.2763 1.1737
1.1737 0.9424 0.7758 0.7758 0.7854 0.7836 0.7836 0.5352 0.4761 0.3882
0.3882 0.3826 0.3375 0.3375 0.1621 0.1664 0.1664 0.1738 0.1848 0.1939
0.2296 0.2296 0.3032 0.2879 0.2879 0.2367 0.2412 0.2644 0.2644 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.12786308
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399860.16187611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65137605
PAW double counting = 62322.13902094 -60701.85527548
entropy T*S EENTRO = 0.00242022
eigenvalues EBANDS = -2642.08671158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10803952 eV
energy without entropy = -417.11045974 energy(sigma->0) = -417.10884626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) : 0.7458059E-03 (-0.1504027E-04)
number of electron 674.0000015 magnetization 0.0072282
augmentation part 200.1689969 magnetization 0.0098205
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.266034 electrons x Angstroem
Tr[quadrupol] -14402.442020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002071 eV
added-field ion interaction 17.520668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58487E-02 rms(broyden)= 0.58482E-02
rms(prec ) = 0.61922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
19.9187 10.1974 2.3681 2.3681 2.0096 1.1174 1.1174 1.4963 1.3130 1.3130
1.0482 0.9807 0.9807 0.7907 0.7907 0.7218 0.7218 0.5732 0.5732 0.3986
0.3986 0.3776 0.3397 0.3397 0.1468 0.3175 0.3175 0.1699 0.1672 0.1656
0.1852 0.1937 0.2279 0.2279 0.2946 0.2875 0.2412 0.2412 0.2684 0.2590
0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.17077772
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399860.76623003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66274840
PAW double counting = 62323.93265730 -60703.65491905
entropy T*S EENTRO = 0.00261130
eigenvalues EBANDS = -2649.53008271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10729371 eV
energy without entropy = -417.10990501 energy(sigma->0) = -417.10816415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.2448406E-01 (-0.3468345E-04)
number of electron 674.0000015 magnetization -0.0009453
augmentation part 200.1690618 magnetization 0.0039296
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.253383 electrons x Angstroem
Tr[quadrupol] -14402.320768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001878 eV
added-field ion interaction 13.663507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62858E-02 rms(broyden)= 0.62856E-02
rms(prec ) = 0.69822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
20.0238 10.6343 2.6096 2.6096 1.9003 1.5081 1.1240 1.1240 1.2937 1.2937
0.9482 0.9482 0.9910 0.9910 0.7700 0.7700 0.7136 0.5894 0.5894 0.4354
0.4354 0.4131 0.3766 0.3397 0.3397 0.3139 0.3139 0.1528 0.1659 0.1671
0.1703 0.1883 0.1944 0.2264 0.2264 0.2897 0.2897 0.2413 0.2413 0.2614
0.2652 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.31380802
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399861.69587142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63591147
PAW double counting = 62322.44623700 -60702.16125509
entropy T*S EENTRO = 0.00253876
eigenvalues EBANDS = -2644.74828987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13177777 eV
energy without entropy = -417.13431654 energy(sigma->0) = -417.13262403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8423
total energy-change (2. order) :-0.2292173E-02 (-0.4372181E-05)
number of electron 674.0000015 magnetization -0.0050820
augmentation part 200.1692205 magnetization 0.0001176
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.249564 electrons x Angstroem
Tr[quadrupol] -14402.313196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001822 eV
added-field ion interaction 12.712948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49996E-02 rms(broyden)= 0.49995E-02
rms(prec ) = 0.53255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
20.0337 10.9161 2.9173 2.5962 1.8840 1.1418 1.1418 1.4995 1.2732 1.2732
1.3164 1.0729 1.0729 0.7968 0.7968 0.8239 0.8239 0.6169 0.6169 0.4929
0.4317 0.4148 0.3756 0.3756 0.1409 0.3216 0.3216 0.3209 0.3209 0.1695
0.1656 0.1672 0.1872 0.1932 0.2273 0.2273 0.2967 0.2871 0.2698 0.2639
0.2577 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.36330592
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399862.47481724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63524341
PAW double counting = 62322.79499644 -60702.51288590
entropy T*S EENTRO = 0.00255140
eigenvalues EBANDS = -2643.01760735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13406995 eV
energy without entropy = -417.13662135 energy(sigma->0) = -417.13492041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8348
total energy-change (2. order) :-0.1481539E-02 (-0.5370049E-05)
number of electron 674.0000015 magnetization -0.0046129
augmentation part 200.1692091 magnetization -0.0003676
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.245387 electrons x Angstroem
Tr[quadrupol] -14402.466267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001762 eV
added-field ion interaction 14.696580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30824E-02 rms(broyden)= 0.30822E-02
rms(prec ) = 0.33300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
20.0298 11.0809 3.0716 2.5851 1.8511 1.7847 1.1416 1.1416 1.2904 1.2904
1.4191 1.1592 1.1592 0.8315 0.8315 0.7635 0.7635 0.6326 0.6326 0.5214
0.5214 0.1194 0.3945 0.3945 0.3481 0.3481 0.3735 0.1653 0.1675 0.1691
0.1868 0.1924 0.2269 0.2269 0.3219 0.3219 0.2974 0.2871 0.2871 0.2687
0.2638 0.2529 0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.34699784
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399863.66247068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63827601
PAW double counting = 62323.91387033 -60703.63797982
entropy T*S EENTRO = 0.00256263
eigenvalues EBANDS = -2643.81195114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13555148 eV
energy without entropy = -417.13811411 energy(sigma->0) = -417.13640569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) :-0.3226060E-03 (-0.1370358E-05)
number of electron 674.0000015 magnetization -0.0019626
augmentation part 200.1691948 magnetization 0.0016100
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.243748 electrons x Angstroem
Tr[quadrupol] -14402.663254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001738 eV
added-field ion interaction 18.234718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19555E-02 rms(broyden)= 0.19553E-02
rms(prec ) = 0.20706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
13.6688 10.4605 2.9818 2.4520 1.8622 1.3707 1.3707 0.9086 0.9086 1.2457
1.2457 0.9516 0.8618 0.7465 0.7070 0.7070 0.6007 0.4768 0.1138 0.4012
0.4012 0.3883 0.3883 0.3789 0.3567 0.1652 0.1696 0.1676 0.1972 0.2191
0.2191 0.3169 0.3073 0.2911 0.2407 0.2407 0.2617 0.2543 0.2698 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.88515933
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399864.08941859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64004093
PAW double counting = 62324.29592820 -60704.02139136
entropy T*S EENTRO = 0.00258211
eigenvalues EBANDS = -2646.92391807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13587409 eV
energy without entropy = -417.13845620 energy(sigma->0) = -417.13673479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6428
total energy-change (2. order) :-0.1503511E-03 (-0.6523934E-06)
number of electron 674.0000015 magnetization -0.0009935
augmentation part 200.1691832 magnetization 0.0016164
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.243098 electrons x Angstroem
Tr[quadrupol] -14402.437719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001729 eV
added-field ion interaction 13.834162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21396E-02 rms(broyden)= 0.21394E-02
rms(prec ) = 0.25346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
13.7507 10.4923 3.2218 2.4280 1.9740 1.4054 1.4054 0.9433 0.9433 1.3169
1.0696 1.0696 0.9614 0.8450 0.7205 0.7205 0.5833 0.4819 0.4819 0.1113
0.4236 0.4236 0.3900 0.3770 0.3632 0.1652 0.1699 0.1675 0.1972 0.2196
0.2196 0.3140 0.3140 0.3005 0.3005 0.2701 0.2619 0.2404 0.2404 0.2477
0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.48461284
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399864.10473706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64075361
PAW double counting = 62324.37341848 -60704.09807963
entropy T*S EENTRO = 0.00257759
eigenvalues EBANDS = -2642.50971364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13602444 eV
energy without entropy = -417.13860203 energy(sigma->0) = -417.13688364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) :-0.3231226E-03 (-0.6117533E-06)
number of electron 674.0000015 magnetization 0.0025444
augmentation part 200.1689192 magnetization 0.0044303
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.241646 electrons x Angstroem
Tr[quadrupol] -14402.379701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001708 eV
added-field ion interaction 12.309600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13201E-02 rms(broyden)= 0.13199E-02
rms(prec ) = 0.15653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
13.7629 10.5203 3.5393 2.3928 2.0620 1.4043 1.4043 0.9238 0.9238 1.3848
1.1835 1.1835 0.9729 0.8428 0.7245 0.7245 0.5729 0.5729 0.4801 0.1089
0.4194 0.4194 0.4238 0.3903 0.3645 0.3584 0.3326 0.1652 0.1697 0.1675
0.1973 0.2189 0.2189 0.3121 0.3006 0.2917 0.2696 0.2618 0.2405 0.2405
0.2452 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.96007154
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399864.56644676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64193223
PAW double counting = 62324.57855800 -60704.30330755
entropy T*S EENTRO = 0.00258531
eigenvalues EBANDS = -2640.52488369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13634756 eV
energy without entropy = -417.13893287 energy(sigma->0) = -417.13720933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6322
total energy-change (2. order) :-0.2173496E-03 (-0.5189761E-06)
number of electron 674.0000015 magnetization 0.0021715
augmentation part 200.1687125 magnetization 0.0027961
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.240616 electrons x Angstroem
Tr[quadrupol] -14402.320496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001694 eV
added-field ion interaction 10.821299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53893E-03 rms(broyden)= 0.53841E-03
rms(prec ) = 0.59601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
13.7738 10.5525 3.9158 2.2925 2.2085 1.4012 1.4012 1.5643 0.8948 0.8948
1.2707 1.2707 0.9782 0.8126 0.7273 0.7273 0.6841 0.6020 0.5019 0.5019
0.1016 0.4219 0.4219 0.3862 0.3862 0.3626 0.3399 0.1652 0.1696 0.1675
0.1973 0.2183 0.2183 0.3198 0.3067 0.2898 0.2898 0.2696 0.2617 0.2404
0.2404 0.2423 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47178473
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.00259789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64342575
PAW double counting = 62324.82701398 -60704.55255192
entropy T*S EENTRO = 0.00258838
eigenvalues EBANDS = -2638.60137131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13656491 eV
energy without entropy = -417.13915329 energy(sigma->0) = -417.13742771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5143
total energy-change (2. order) :-0.1653507E-03 (-0.3160627E-06)
number of electron 674.0000015 magnetization 0.0007171
augmentation part 200.1687352 magnetization 0.0009618
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.239848 electrons x Angstroem
Tr[quadrupol] -14402.329535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001683 eV
added-field ion interaction 10.786777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32795E-03 rms(broyden)= 0.32716E-03
rms(prec ) = 0.38611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
13.7926 10.5829 4.1293 2.2860 2.2860 1.7561 1.4007 1.4007 0.9028 0.9028
1.2590 1.2590 0.9808 0.7999 0.7661 0.7661 0.6776 0.6776 0.5820 0.1035
0.4702 0.4621 0.4268 0.4268 0.3878 0.3690 0.3644 0.1652 0.1696 0.1676
0.1974 0.2171 0.2171 0.3187 0.3187 0.3030 0.2927 0.2836 0.2378 0.2416
0.2416 0.2616 0.2692 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.43727424
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.28721234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64437497
PAW double counting = 62324.92657290 -60704.65289873
entropy T*S EENTRO = 0.00259358
eigenvalues EBANDS = -2638.28257824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13673026 eV
energy without entropy = -417.13932384 energy(sigma->0) = -417.13759479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4134
total energy-change (2. order) :-0.8528988E-04 (-0.1246310E-06)
number of electron 674.0000015 magnetization 0.0019978
augmentation part 200.1687968 magnetization 0.0024139
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.239516 electrons x Angstroem
Tr[quadrupol] -14402.333895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001678 eV
added-field ion interaction 10.771838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34292E-03 rms(broyden)= 0.34218E-03
rms(prec ) = 0.38476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
11.2217 3.7602 2.4379 2.4379 2.0707 2.0707 1.9612 1.5407 1.1407 0.5304
0.5304 0.9050 0.9050 0.8934 0.8153 0.6938 0.6938 0.5489 0.5489 0.0971
0.4493 0.4493 0.4029 0.3908 0.1651 0.1695 0.1673 0.3553 0.3188 0.3188
0.3062 0.2916 0.2797 0.2300 0.2699 0.2343 0.2588 0.2524 0.2403 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.42233949
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.42045814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64469615
PAW double counting = 62324.93390525 -60704.66080953
entropy T*S EENTRO = 0.00259789
eigenvalues EBANDS = -2638.13423003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13681555 eV
energy without entropy = -417.13941344 energy(sigma->0) = -417.13768152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) :-0.7174239E-04 (-0.8525151E-07)
number of electron 674.0000015 magnetization 0.0018948
augmentation part 200.1688020 magnetization 0.0019887
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.239135 electrons x Angstroem
Tr[quadrupol] -14402.339882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001673 eV
added-field ion interaction 10.754702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34914E-03 rms(broyden)= 0.34841E-03
rms(prec ) = 0.37301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
11.2217 4.0134 2.6831 2.4574 2.1339 2.0069 2.0069 1.4379 1.3228 0.9889
0.9889 0.5351 0.5351 0.9325 0.8152 0.6694 0.6694 0.6796 0.5442 0.5249
0.0954 0.4732 0.3969 0.3969 0.3841 0.1695 0.1651 0.1673 0.3553 0.3189
0.3189 0.3026 0.2284 0.2901 0.2358 0.2402 0.2416 0.2524 0.2588 0.2760
0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.40520908
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.60837710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64514917
PAW double counting = 62324.93831218 -60704.66580832
entropy T*S EENTRO = 0.00259689
eigenvalues EBANDS = -2637.92911256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13688730 eV
energy without entropy = -417.13948419 energy(sigma->0) = -417.13775293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3347
total energy-change (2. order) :-0.6769095E-04 (-0.5446626E-07)
number of electron 674.0000015 magnetization 0.0013031
augmentation part 200.1687958 magnetization 0.0013120
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.238842 electrons x Angstroem
Tr[quadrupol] -14402.379182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction 11.454147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35171E-03 rms(broyden)= 0.35099E-03
rms(prec ) = 0.37046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
11.2488 4.4713 2.7587 2.4068 2.2189 2.0425 2.0425 1.4260 1.4260 1.0681
1.0681 0.5195 0.5195 0.9444 0.8168 0.7292 0.6820 0.6820 0.5280 0.5280
0.5266 0.0924 0.4707 0.3931 0.3931 0.1651 0.1695 0.1674 0.3636 0.3385
0.3296 0.3184 0.3005 0.2902 0.2288 0.2348 0.2405 0.2416 0.2524 0.2587
0.2745 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10465811
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.71879988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64535598
PAW double counting = 62324.92778133 -60704.65561081
entropy T*S EENTRO = 0.00259641
eigenvalues EBANDS = -2638.51807949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13695499 eV
energy without entropy = -417.13955139 energy(sigma->0) = -417.13782046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2996
total energy-change (2. order) :-0.5566701E-04 (-0.3917273E-07)
number of electron 674.0000015 magnetization 0.0009231
augmentation part 200.1687991 magnetization 0.0010057
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.238653 electrons x Angstroem
Tr[quadrupol] -14402.417604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001666 eV
added-field ion interaction 12.157122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27499E-03 rms(broyden)= 0.27407E-03
rms(prec ) = 0.29329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
11.2481 4.6654 2.8946 2.4066 2.2201 2.0255 2.0255 1.5253 1.5253 1.2036
0.9791 0.9791 0.5260 0.5260 0.8691 0.8184 0.6910 0.6910 0.5642 0.5642
0.5278 0.0938 0.4773 0.4090 0.4090 0.3858 0.1651 0.1696 0.1674 0.3574
0.3236 0.3195 0.3002 0.2917 0.2292 0.2329 0.2724 0.2724 0.2715 0.2584
0.2522 0.2416 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.80763574
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.79688947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64538174
PAW double counting = 62324.86691787 -60704.59470147
entropy T*S EENTRO = 0.00259507
eigenvalues EBANDS = -2639.14309350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13701065 eV
energy without entropy = -417.13960572 energy(sigma->0) = -417.13787568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2689
total energy-change (2. order) :-0.3147731E-04 (-0.2527479E-07)
number of electron 674.0000015 magnetization 0.0006292
augmentation part 200.1687957 magnetization 0.0007385
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.238582 electrons x Angstroem
Tr[quadrupol] -14402.454844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction 12.865350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21985E-03 rms(broyden)= 0.21870E-03
rms(prec ) = 0.22957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
11.3711 4.7641 3.2082 2.1241 2.1241 2.3707 2.2170 1.8744 1.3939 1.3939
0.9951 0.9951 0.5383 0.5383 0.9160 0.8215 0.6871 0.6871 0.6364 0.5533
0.5533 0.0892 0.4759 0.4759 0.4012 0.3917 0.3588 0.1651 0.1696 0.1674
0.1909 0.3241 0.3241 0.3103 0.2992 0.2892 0.2297 0.2328 0.2416 0.2445
0.2522 0.2586 0.2760 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51586419
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.83720839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64538241
PAW double counting = 62324.82474808 -60704.55241421
entropy T*S EENTRO = 0.00259479
eigenvalues EBANDS = -2639.81115237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13704213 eV
energy without entropy = -417.13963692 energy(sigma->0) = -417.13790706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.3727823E-04 (-0.4410555E-07)
number of electron 674.0000015 magnetization 0.0008346
augmentation part 200.1687876 magnetization 0.0009322
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.238506 electrons x Angstroem
Tr[quadrupol] -14402.527649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction 14.284468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10518E-03 rms(broyden)= 0.10276E-03
rms(prec ) = 0.10872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
11.1371 4.3453 2.9347 2.9347 2.0730 1.8740 1.5649 1.2806 1.1219 1.1219
0.9024 0.9024 0.8654 0.7835 0.6865 0.6573 0.5917 0.5917 0.0825 0.4991
0.4762 0.4333 0.1649 0.1678 0.1701 0.1757 0.3940 0.3696 0.3581 0.3227
0.3198 0.3093 0.2956 0.2760 0.2719 0.2639 0.2539 0.2381 0.2440 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.93498393
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.87062336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64533032
PAW double counting = 62324.76338147 -60704.49080355
entropy T*S EENTRO = 0.00259451
eigenvalues EBANDS = -2641.19708608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13707941 eV
energy without entropy = -417.13967392 energy(sigma->0) = -417.13794425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2810
total energy-change (2. order) :-0.1498834E-04 (-0.2862740E-07)
number of electron 674.0000015 magnetization 0.0007045
augmentation part 200.1687748 magnetization 0.0007170
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.238508 electrons x Angstroem
Tr[quadrupol] -14402.563933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction 14.996217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63866E-04 rms(broyden)= 0.59793E-04
rms(prec ) = 0.66141E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
11.2227 4.5451 2.9409 2.9409 2.0841 1.8858 1.5991 1.2871 1.1480 1.1480
0.9795 0.9795 0.8610 0.7957 0.7063 0.6391 0.6266 0.5980 0.0769 0.5130
0.4778 0.4432 0.1649 0.1678 0.1702 0.1757 0.4078 0.3838 0.3711 0.3453
0.3178 0.3178 0.3085 0.2959 0.2760 0.2719 0.2637 0.2538 0.2382 0.2441
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64673215
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.89060986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64532303
PAW double counting = 62324.72600908 -60704.45327645
entropy T*S EENTRO = 0.00259375
eigenvalues EBANDS = -2641.88900947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13709440 eV
energy without entropy = -417.13968814 energy(sigma->0) = -417.13795898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.8064293E-05 (-0.1152326E-07)
number of electron 674.0000015 magnetization 0.0007045
augmentation part 200.1687748 magnetization 0.0007170
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.238499 electrons x Angstroem
Tr[quadrupol] -14402.564363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction 14.995645 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64616043
Ewald energy TEWEN = 350044.12451005
-Hartree energ DENC = -399865.90874824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64533497
PAW double counting = 62324.72326406 -60704.45055519
entropy T*S EENTRO = 0.00259345
eigenvalues EBANDS = -2641.87029530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13710246 eV
energy without entropy = -417.13969591 energy(sigma->0) = -417.13796694
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0312 2 -74.0299 3 -74.0319 4 -74.0283 5 -74.0266
6 -74.0107 7 -74.0288 8 -74.0263 9 -74.0120 10 -74.0271
11 -74.0291 12 -74.0279 13 -74.0115 14 -74.0260 15 -74.0263
16 -74.0114 17 -74.5337 18 -74.5262 19 -74.5335 20 -74.5167
21 -74.5319 22 -74.5176 23 -74.5276 24 -74.4973 25 -74.5328
26 -74.5352 27 -74.5190 28 -74.5045 29 -74.5478 30 -74.5428
31 -74.5003 32 -74.5437 33 -74.4967 34 -74.4885 35 -74.5099
36 -74.5009 37 -74.4987 38 -74.5039 39 -74.5046 40 -74.4985
41 -74.4989 42 -74.5078 43 -74.5051 44 -74.5041 45 -74.5025
46 -74.5081 47 -74.5046 48 -74.4964 49 -74.0424 50 -73.9744
51 -74.3115 52 -73.9820 53 -73.9768 54 -73.9963 55 -73.9710
56 -74.0116 57 -73.9754 58 -73.9764 59 -73.9921 60 -74.0058
61 -74.0053 62 -73.9900 63 -74.0124 64 -74.0049 65 -41.5648
66 -41.3503 67 -40.0879 68 -40.8254 69 -78.2373 70 -77.3630
71 -75.7483 72 -76.0146 73 -94.1535
E-fermi : -0.3365 XC(G=0): -5.1525 alpha+bet : -5.3616
Fermi energy: -0.3365422266
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2515 1.00000
2 -22.5822 1.00000
3 -21.6982 1.00000
4 -20.4709 1.00000
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6 -10.2356 1.00000
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328 -0.2941 -0.00148
329 -0.2918 -0.01061
330 -0.2913 -0.01212
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375 2.0567 0.00000
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377 2.0705 0.00000
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380 2.2376 0.00000
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382 2.2538 0.00000
383 2.2596 0.00000
384 2.2890 0.00000
385 2.3862 0.00000
386 2.3893 0.00000
387 2.4249 0.00000
388 2.5155 0.00000
389 2.7341 0.00000
390 2.7407 0.00000
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392 3.3405 0.00000
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395 3.3775 0.00000
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397 3.4788 0.00000
398 4.0799 0.00000
399 4.1674 0.00000
400 4.2478 0.00000
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402 4.3750 0.00000
403 4.4417 0.00000
404 4.6390 0.00000
405 5.1220 0.00000
406 5.1887 0.00000
407 5.1915 0.00000
408 5.2140 0.00000
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410 5.2516 0.00000
411 5.2786 0.00000
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425 6.2327 0.00000
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428 6.3546 0.00000
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431 6.6795 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67703
E6 (eV) : -19.9068
E8 (eV) : -17.7702
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385626.44745384847.76235************ -210.07801 357.67884 161.39952
Hartree395760.94916395159.30573************ -78.82674 232.26714 189.36550
E(xc) -2991.81484 -2992.57428 -3011.12873 -0.52332 0.46809 -0.17516
Local ************************799309.71384 260.20439 -581.57053 -361.93694
n-local 312.14228 311.15483 249.66431 -0.59768 0.80133 -0.96971
augment 3336.24062 3337.46117 3448.89988 1.36045 -0.90895 0.67200
Kinetic 9859.31457 9866.00611 10170.36618 28.26785 -8.11933 12.25442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64676 -39.58185 -26.56996 -0.00052 -0.01909 -0.03440
-------------------------------------------------------------------------------------
Total -62.59520 -61.95909 9.85290 -0.19356 0.59750 0.57524
in kB -32.42788 -32.09834 5.10437 -0.10028 0.30954 0.29800
external pressure = -19.81 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 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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0.167E+01 0.112E+01 -.783E+03 -.171E+01 -.108E+01 0.783E+03 0.343E-01 -.346E-01 0.515E+00 0.269E-03 0.111E-04 0.495E-02
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0.448E+01 0.772E+02 -.256E+04 -.429E+01 -.776E+02 0.256E+04 -.207E+00 0.362E+00 0.973E+00 -.216E-03 0.144E-03 0.113E-02
0.581E+02 0.191E+02 -.244E+04 -.582E+02 -.192E+02 0.244E+04 0.116E+00 0.107E+00 0.196E+01 0.123E-04 -.637E-06 0.761E-03
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0.104E+02 -.808E+02 -.253E+04 -.102E+02 0.812E+02 0.253E+04 -.192E+00 -.416E+00 0.805E+00 0.886E-04 0.353E-06 0.110E-02
0.485E+01 -.211E+02 -.263E+04 -.486E+01 0.211E+02 0.263E+04 0.169E-01 0.154E-01 0.924E+00 0.257E-03 -.199E-03 0.135E-02
0.420E+02 -.469E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.145E+00 -.253E+00 0.729E+00 0.204E-03 -.144E-03 0.123E-02
0.151E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.791E-02 0.233E-01 0.939E+00 -.368E-04 -.244E-04 0.136E-02
0.318E+02 0.402E+02 -.260E+04 -.320E+02 -.406E+02 0.260E+04 0.208E+00 0.382E+00 0.120E+01 -.458E-04 -.338E-04 0.114E-02
0.353E+02 0.670E+01 -.260E+04 -.356E+02 -.668E+01 0.259E+04 0.396E+00 -.197E-01 0.106E+01 0.129E-03 -.134E-03 0.123E-02
-.613E+01 0.164E+02 -.263E+04 0.612E+01 -.164E+02 0.263E+04 0.172E-02 -.615E-02 0.972E+00 0.296E-03 -.367E-04 0.133E-02
-.518E+02 0.988E+01 -.258E+04 0.519E+02 -.988E+01 0.258E+04 -.623E-01 -.635E-02 0.827E+00 -.193E-04 0.451E-04 0.130E-02
-.550E+01 0.254E+01 -.263E+04 0.550E+01 -.260E+01 0.263E+04 -.305E-02 0.691E-01 0.981E+00 -.272E-03 0.121E-03 0.131E-02
-.431E+02 -.549E+02 -.257E+04 0.431E+02 0.549E+02 0.257E+04 -.748E-02 0.205E-01 0.573E+00 -.257E-03 0.612E-04 0.126E-02
-.792E+00 -.311E+02 -.262E+04 0.819E+00 0.311E+02 0.262E+04 -.249E-01 0.283E-01 0.948E+00 0.524E-04 -.324E-04 0.130E-02
-.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.132E-02 0.976E+00 -.363E-04 -.828E-04 0.137E-02
-.438E+02 0.919E+02 -.267E+03 0.476E+02 -.993E+02 0.266E+03 -.361E+01 0.718E+01 0.185E+01 -.985E-05 0.204E-04 -.144E-03
-.446E+02 -.647E+02 -.243E+03 0.484E+02 0.706E+02 0.238E+03 -.353E+01 -.558E+01 0.477E+01 -.940E-05 -.210E-05 -.139E-03
-.357E+02 0.803E+00 -.314E+03 0.422E+02 -.403E+00 0.316E+03 -.683E+01 -.396E+00 -.194E+01 -.278E-05 0.548E-05 -.147E-03
0.561E+02 -.767E+02 -.326E+03 -.600E+02 0.838E+02 0.328E+03 0.385E+01 -.711E+01 -.169E+01 0.142E-04 -.117E-04 -.153E-03
0.923E+01 0.325E+02 -.166E+04 -.377E+02 -.260E+02 0.169E+04 0.278E+02 -.662E+01 -.270E+02 -.743E-05 0.456E-04 -.930E-03
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.571E+01 0.377E-04 0.384E-04 -.905E-03
-.329E+03 0.395E+02 -.145E+04 0.378E+03 -.442E+02 0.144E+04 -.490E+02 0.541E+01 0.536E+01 -.155E-03 0.340E-05 -.905E-03
0.139E+03 -.236E+03 -.144E+04 -.162E+03 0.276E+03 0.146E+04 0.232E+02 -.383E+02 -.230E+02 0.136E-04 -.847E-04 -.919E-03
0.944E+02 0.147E+03 -.145E+04 -.100E+03 -.157E+03 0.146E+04 0.576E+01 0.817E+01 -.221E+01 -.215E-04 0.176E-04 -.914E-03
-----------------------------------------------------------------------------------------------
-.140E+02 -.113E+00 0.382E+02 0.199E-12 -.284E-12 0.100E-10 0.140E+02 0.114E+00 -.384E+02 -.155E-03 0.275E-04 0.186E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08709 6.40114 29.05122 -0.007563 0.007273 -0.220663
9.70123 8.80151 29.05123 -0.001704 -0.003514 -0.222805
8.31538 6.40113 29.05126 0.004827 0.007057 -0.218320
6.92952 8.80150 29.05115 -0.002137 0.004006 -0.253496
12.47287 4.00071 29.05110 -0.012809 -0.004118 -0.215588
11.08693 1.60026 29.05106 -0.026041 -0.008401 -0.256048
9.70122 4.00075 29.05113 -0.002761 -0.001603 -0.251726
2.77186 1.60030 29.05112 -0.011261 -0.001783 -0.217854
15.24469 8.80166 29.05113 -0.003005 0.026252 -0.247773
13.85882 6.40125 29.05114 -0.005564 0.018503 -0.216663
12.47296 8.80152 29.05112 -0.000045 0.005036 -0.249701
5.54367 6.40121 29.05121 0.001423 0.015591 -0.214467
8.31550 1.60029 29.05110 0.019913 -0.008604 -0.253894
6.92961 4.00072 29.05120 0.012094 -0.001207 -0.215518
5.54375 1.60030 29.05114 0.010247 -0.007533 -0.216182
4.15781 4.00075 29.05103 -0.002763 0.002459 -0.237572
12.47283 7.20109 2.26439 -0.007623 -0.028625 0.198173
11.08710 4.80094 2.26437 0.015969 0.009949 0.190901
9.70118 7.20117 2.26461 0.002682 -0.010425 0.248750
2.77217 4.80056 2.26499 0.053362 -0.049872 0.330030
5.54349 0.00003 2.26436 -0.020183 -0.007938 0.192644
4.15760 2.40079 2.26488 -0.023475 0.053454 0.308844
2.77197 0.00005 2.26432 0.021836 -0.000134 0.179885
1.38644 2.40067 2.26466 0.095219 0.045545 0.261744
8.31536 4.80098 2.26435 0.008318 0.016879 0.179328
6.92957 7.20118 2.26435 0.017527 -0.003888 0.185372
5.54322 4.80062 2.26485 -0.061114 -0.037640 0.283270
4.15772 7.20078 2.26456 -0.002372 -0.084956 0.222555
9.70127 2.40022 2.26434 0.023641 -0.033842 0.186737
8.31546 0.00016 2.26437 0.019328 0.013110 0.188182
6.92912 2.40058 2.26452 -0.069575 0.024145 0.216251
11.08694 0.00016 2.26434 -0.003178 0.016998 0.174234
5.53386 3.19809 4.53508 -0.000794 0.005517 0.008124
4.15988 5.58849 4.54091 0.001716 -0.004462 0.016939
2.78494 3.20191 4.54922 0.002782 0.002722 0.011465
12.47348 5.59685 4.52273 0.004528 -0.004942 0.029230
6.93561 0.79632 4.51617 -0.001191 0.006435 0.032690
11.09139 7.99604 4.52050 0.006325 0.006996 0.022673
4.15908 0.79093 4.52021 0.001228 0.011186 0.031923
13.86399 7.99714 4.51530 0.001834 -0.000069 0.033175
9.70275 5.59332 4.52397 0.001555 -0.009193 0.021058
8.32201 3.18919 4.51001 -0.005039 -0.001402 0.032980
6.93409 5.60024 4.51665 -0.006799 -0.009624 0.030108
11.09204 3.19312 4.51592 -0.000868 -0.002633 0.034963
8.31597 7.99585 4.52191 -0.007921 0.006660 0.023434
1.38593 0.79730 4.51545 -0.001333 0.005209 0.029397
5.54214 8.00001 4.51305 -0.003631 -0.001024 0.035192
9.70374 0.79450 4.52679 0.001948 0.005767 0.023865
6.95764 3.98597 6.78147 -0.010195 0.015394 0.043118
5.55679 1.56493 6.81322 -0.008694 0.018587 0.001485
4.15967 3.98152 6.88533 0.009723 -0.005114 -0.149940
8.32308 1.58477 6.83371 0.001421 0.005168 -0.011820
5.55931 6.40898 6.81135 -0.005061 -0.027830 0.010877
15.24844 8.79103 6.82701 0.003733 0.008514 -0.022711
13.85123 6.40502 6.81991 0.007861 -0.014316 -0.010331
12.47890 8.78771 6.82421 -0.003926 -0.000747 -0.024085
2.76617 1.56609 6.81588 0.010243 0.017872 -0.002503
12.45452 3.99081 6.82004 0.019078 -0.001994 -0.011067
11.08942 1.58742 6.82652 -0.008144 -0.004820 -0.016645
9.70870 3.98794 6.82884 -0.009500 0.003549 -0.018281
9.70541 8.78236 6.82538 -0.004698 0.001073 -0.022065
8.32356 6.39105 6.83726 -0.008138 -0.009813 0.002515
6.93297 8.78821 6.82356 0.001893 -0.002405 -0.024692
11.08707 6.39081 6.82792 -0.001618 -0.000849 -0.022372
7.21868 3.38663 9.61010 0.174242 -0.233287 -0.025275
7.21464 4.88900 9.25404 0.275981 0.407903 -0.574817
5.18379 4.14011 9.39200 -0.335048 0.005839 -0.131215
3.78646 4.90623 9.32068 -0.013318 -0.007373 0.040747
6.77932 4.23246 9.83728 -0.695195 -0.096391 -2.002370
4.21723 4.05164 9.11656 0.009711 0.000266 0.117322
8.47341 4.46282 11.73149 0.828498 0.642440 0.116299
6.43973 5.70258 12.51210 -0.136271 1.631580 0.005495
7.04316 4.56187 11.89590 -0.140132 -2.342564 2.476481
-----------------------------------------------------------------------------------
total drift: 0.000154 0.000328 0.000796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8141335566 eV
energy without entropy= -454.8167270032 energy(sigma->0) = -454.81499804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.376 0.217 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.218 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.217 7.204 7.799
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.199 7.839
21 0.367 0.277 7.199 7.843
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.203 7.845
32 0.367 0.278 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.271 7.198 7.835
42 0.366 0.273 7.199 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.618 0.353 2.119
66 1.152 0.639 0.353 2.144
67 1.131 0.704 0.330 2.165
68 1.166 0.622 0.349 2.136
69 0.148 0.644 0.000 0.793
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.626 0.000 0.781
73 0.525 0.696 0.123 1.344
--------------------------------------------------
tot 29.46 21.55 462.37 513.38
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 0.000 0.000 0.000
26 -0.000 0.000 -0.000 -0.000
27 0.000 0.000 0.000 0.000
28 -0.000 -0.000 -0.000 -0.000
29 -0.000 -0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 -0.000 -0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 0.000 0.000
37 0.000 0.000 0.000 0.000
38 0.000 0.000 0.000 0.000
39 0.000 0.000 0.000 0.000
40 0.000 0.000 0.000 0.000
41 -0.000 0.000 0.000 0.000
42 -0.000 0.000 0.000 0.000
43 -0.000 0.000 0.000 0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 -0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 0.000 0.000
62 0.000 0.000 0.000 0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 0.000 0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 -0.000 0.000 -0.000 -0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 -0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6252.520
User time (sec): 5207.765
System time (sec): 1044.755
Elapsed time (sec): 6257.235
Maximum memory used (kb): 218352.
Average memory used (kb): N/A
Minor page faults: 173998
Major page faults: 0
Voluntary context switches: 3586