iterations/neb3_max1_image04_iter4_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 13:54:02
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.77 26 2.78
19 2.78
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 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.78 17 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
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 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 20 2.77 39 2.77 24 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.77 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.77 14 2.78 7 2.78
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 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78
14 2.78 12 2.78 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 2.78 12 2.78 9 2.78 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
48 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.78 13 2.78 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 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 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 27 2.78 40 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 2.79 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 35 2.77 34 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 2.76 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 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 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 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 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 1.55 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 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 0.430-
73 0.398 0.475 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666657880 0.666677390 0.999921410
0.416669420 0.916665520 0.999920560
0.416669780 0.666677340 0.999922190
0.166664820 0.916673900 0.999909320
0.916659580 0.416665260 0.999923600
0.916649460 0.166660840 0.999908740
0.666667550 0.416667550 0.999910060
0.166659680 0.166667820 0.999922640
0.916652200 0.916697590 0.999911600
0.916654050 0.666688900 0.999923130
0.666666350 0.916674980 0.999910900
0.166662150 0.666686110 0.999923710
0.666692150 0.166660380 0.999909440
0.416680640 0.416668390 0.999923300
0.416682140 0.166661440 0.999923260
0.166664990 0.416672060 0.999915940
0.750007410 0.749968680 0.077965980
0.750008680 0.500009990 0.077963420
0.500007510 0.749987960 0.077983910
0.000075490 0.499946060 0.078013280
0.499984980 0.999990560 0.077964030
0.249949080 0.250056490 0.078005810
0.250019830 0.999998960 0.077959420
0.000063130 0.250047880 0.077988720
0.499998110 0.500017340 0.077959050
0.250017770 0.749995190 0.077961340
0.249962950 0.499959110 0.077996280
0.000042280 0.749909000 0.077974490
0.750039280 0.249963270 0.077961790
0.750010060 0.000013570 0.077962150
0.499922200 0.250024920 0.077972280
0.999987320 0.000017790 0.077957110
0.332584050 0.333075480 0.156119570
0.084173140 0.582044920 0.156321160
0.084440270 0.333472440 0.156613280
0.833595640 0.582904300 0.155698420
0.584084700 0.082936520 0.155469120
0.584001300 0.832787110 0.155616410
0.333934210 0.082371100 0.155612090
0.834020670 0.832899960 0.155437460
0.583875380 0.582529440 0.155734880
0.584526480 0.332147150 0.155254280
0.333787690 0.583260500 0.155483630
0.834169840 0.332556350 0.155462190
0.333668120 0.832766640 0.155664270
0.083474890 0.083035180 0.155444260
0.083265780 0.833199200 0.155358660
0.833858000 0.082745810 0.155830860
0.419960590 0.415136480 0.233409260
0.419680800 0.162999330 0.234521960
0.167827110 0.414675710 0.236984790
0.668167610 0.165054870 0.235223170
0.167668360 0.667480560 0.234453540
0.917547560 0.915589220 0.234989120
0.915783030 0.667075340 0.234747640
0.667915410 0.915239140 0.234893510
0.167928500 0.163118790 0.234615990
0.915526880 0.415637520 0.234755610
0.917543720 0.165324600 0.234975620
0.667998500 0.415343650 0.235054350
0.418033670 0.914680980 0.234933970
0.417926430 0.665619310 0.235347610
0.167671700 0.915287300 0.234869410
0.667197520 0.665598950 0.235021110
0.474965710 0.352782970 0.330690810
0.396313510 0.509419560 0.318430270
0.251920210 0.431280560 0.323230860
0.086000840 0.511215450 0.320824580
0.390891410 0.440728460 0.338352690
0.169179660 0.422105080 0.313811590
0.531775700 0.465031670 0.403903180
0.284151830 0.593860410 0.430396850
0.398378880 0.474629160 0.409954470
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 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)
0.66665788 0.66667739 0.99992141
0.41666942 0.91666552 0.99992056
0.41666978 0.66667734 0.99992219
0.16666482 0.91667390 0.99990932
0.91665958 0.41666526 0.99992360
0.91664946 0.16666084 0.99990874
0.66666755 0.41666755 0.99991006
0.16665968 0.16666782 0.99992264
0.91665220 0.91669759 0.99991160
0.91665405 0.66668890 0.99992313
0.66666635 0.91667498 0.99991090
0.16666215 0.66668611 0.99992371
0.66669215 0.16666038 0.99990944
0.41668064 0.41666839 0.99992330
0.41668214 0.16666144 0.99992326
0.16666499 0.41667206 0.99991594
0.75000741 0.74996868 0.07796598
0.75000868 0.50000999 0.07796342
0.50000751 0.74998796 0.07798391
0.00007549 0.49994606 0.07801328
0.49998498 0.99999056 0.07796403
0.24994908 0.25005649 0.07800581
0.25001983 0.99999896 0.07795942
0.00006313 0.25004788 0.07798872
0.49999811 0.50001734 0.07795905
0.25001777 0.74999519 0.07796134
0.24996295 0.49995911 0.07799628
0.00004228 0.74990900 0.07797449
0.75003928 0.24996327 0.07796179
0.75001006 0.00001357 0.07796215
0.49992220 0.25002492 0.07797228
0.99998732 0.00001779 0.07795711
0.33258405 0.33307548 0.15611957
0.08417314 0.58204492 0.15632116
0.08444027 0.33347244 0.15661328
0.83359564 0.58290430 0.15569842
0.58408470 0.08293652 0.15546912
0.58400130 0.83278711 0.15561641
0.33393421 0.08237110 0.15561209
0.83402067 0.83289996 0.15543746
0.58387538 0.58252944 0.15573488
0.58452648 0.33214715 0.15525428
0.33378769 0.58326050 0.15548363
0.83416984 0.33255635 0.15546219
0.33366812 0.83276664 0.15566427
0.08347489 0.08303518 0.15544426
0.08326578 0.83319920 0.15535866
0.83385800 0.08274581 0.15583086
0.41996059 0.41513648 0.23340926
0.41968080 0.16299933 0.23452196
0.16782711 0.41467571 0.23698479
0.66816761 0.16505487 0.23522317
0.16766836 0.66748056 0.23445354
0.91754756 0.91558922 0.23498912
0.91578303 0.66707534 0.23474764
0.66791541 0.91523914 0.23489351
0.16792850 0.16311879 0.23461599
0.91552688 0.41563752 0.23475561
0.91754372 0.16532460 0.23497562
0.66799850 0.41534365 0.23505435
0.41803367 0.91468098 0.23493397
0.41792643 0.66561931 0.23534761
0.16767170 0.91528730 0.23486941
0.66719752 0.66559895 0.23502111
0.47496571 0.35278297 0.33069081
0.39631351 0.50941956 0.31843027
0.25192021 0.43128056 0.32323086
0.08600084 0.51121545 0.32082458
0.39089141 0.44072846 0.33835269
0.16917966 0.42210508 0.31381159
0.53177570 0.46503167 0.40390318
0.28415183 0.59386041 0.43039685
0.39837888 0.47462916 0.40995447
position of ions in cartesian coordinates (Angst):
11.08686201 6.40112765 29.05012678
9.70106166 8.80139794 29.05010209
8.31526867 6.40112717 29.05014944
6.92933211 8.80147840 29.04977554
12.47267612 4.00062693 29.05019041
11.08667692 1.60020023 29.04975869
9.70105218 4.00064891 29.04979704
2.77165393 1.60026725 29.05016252
15.24449851 8.80170586 29.04984178
13.85860835 6.40123817 29.05017675
12.47280506 8.80148877 29.04982144
5.54350770 6.40121138 29.05019360
8.31542267 1.60019581 29.04977902
6.92947697 4.00065698 29.05018169
5.54359257 1.60020599 29.05018053
4.15759880 4.00069222 29.04996786
12.47267102 7.20085206 2.26509962
11.08705160 4.80086444 2.26502524
9.70105401 7.20103718 2.26562053
2.77226293 4.80025061 2.26647380
11.08668113 9.60144640 2.26504297
4.15733610 2.40092665 2.26625678
8.31538908 9.60152705 2.26490903
1.38682783 2.40084398 2.26576027
8.31525016 4.80093501 2.26489828
6.92948284 7.20110660 2.26496481
5.54281255 4.80037591 2.26597991
4.15755179 7.20027904 2.26534685
9.70126937 2.40003160 2.26497789
8.31536175 0.00013029 2.26498835
6.92858807 2.40062353 2.26528265
11.08685803 0.00017081 2.26484192
5.53371337 3.19803656 4.53564976
4.15975609 5.58852586 4.54150643
2.78476862 3.20184798 4.54999322
12.47329233 5.59677723 4.52341434
6.93544311 0.79631807 4.51675262
11.09127770 7.99603628 4.52103175
4.15891526 0.79088917 4.52090624
13.86384303 7.99711982 4.51583282
9.70259076 5.59317800 4.52447359
8.32182774 3.18912316 4.51051100
6.93394615 5.60019729 4.51717417
11.09186709 3.19305211 4.51655128
8.31574530 7.99583974 4.52242220
1.38577912 0.79726536 4.51603038
5.54195747 7.99999298 4.51354349
9.70359751 0.79448696 4.52726204
6.95734938 3.98594829 6.78110152
5.55653769 1.56504410 6.81342814
4.15941644 3.98152419 6.88497929
8.32288089 1.58478045 6.83379998
5.55906744 6.40883932 6.81144037
15.24828109 8.79106381 6.82700026
13.85109365 6.40494859 6.81998469
12.47869375 8.78770250 6.82422256
2.76604734 1.56619110 6.81615994
12.45442076 3.99075904 6.82021623
11.08918411 1.58737027 6.82660805
9.70846932 3.98793744 6.82889535
9.70518576 8.78234331 6.82539802
8.32333589 6.39096846 6.83741526
6.93280874 8.78816491 6.82352240
11.08686667 6.39077297 6.82792965
7.22153208 3.38725875 9.60736500
7.21783010 4.89121077 9.25116676
5.18379639 4.14095627 9.39063547
3.78737999 4.90845408 9.32072724
6.77693015 4.23167063 9.82996108
4.21559637 4.05285756 9.11698298
8.47362381 4.46501880 11.73436079
6.44239841 5.70197272 12.50406575
7.04786981 4.55716946 11.91016535
--------------------------------------------------------------------------------------------------------
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) : 0.4224302E+04 (-0.2538816E+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] -14406.971725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793319
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400472.30030230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55049141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00089603
eigenvalues EBANDS = 2457.25421348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.30207067 eV
energy without entropy = 4224.30117464 energy(sigma->0) = 4224.30177199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328452E+04 (-0.3929946E+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] -14406.971725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793319
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400472.30030230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55049141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00148584
eigenvalues EBANDS = -1871.19585892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.15038360 eV
energy without entropy = -104.14889776 energy(sigma->0) = -104.14988832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3219079E+03 (-0.3013810E+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] -14406.971725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793319
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400472.30030230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55049141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01370445
eigenvalues EBANDS = -2193.11896226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.05829666 eV
energy without entropy = -426.07200111 energy(sigma->0) = -426.06286481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8462515E+01 (-0.8355272E+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] -14406.971725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793319
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400472.30030230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55049141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01440995
eigenvalues EBANDS = -2201.58218233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52081123 eV
energy without entropy = -434.53522118 energy(sigma->0) = -434.52561455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2886927E+00 (-0.2878750E+00)
number of electron 674.0000014 magnetization 69.8219885
augmentation part 188.6654532 magnetization 54.3255346
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.971725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10205E+02 rms(broyden)= 0.10204E+02
rms(prec ) = 0.10271E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793319
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400472.30030230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55049141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01443189
eigenvalues EBANDS = -2201.87089701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80950397 eV
energy without entropy = -434.82393586 energy(sigma->0) = -434.81431460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.5415549E+02 (-0.1084997E+02)
number of electron 674.0000015 magnetization 66.6457984
augmentation part 198.9003494 magnetization 48.6648601
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.393531 electrons x Angstroem
Tr[quadrupol] -14396.156579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004531 eV
added-field ion interaction 7.129788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69452E+01 rms(broyden)= 0.69448E+01
rms(prec ) = 0.72598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77743944
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399715.56885145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.54866787
PAW double counting = 52277.65783706 -50569.34835361
entropy T*S EENTRO = 0.01048523
eigenvalues EBANDS = -2829.02815277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.65401308 eV
energy without entropy = -380.66449831 energy(sigma->0) = -380.65750816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.2995073E+03 (-0.3093053E+02)
number of electron 674.0000014 magnetization 64.9385069
augmentation part 185.1239603 magnetization 43.5921941
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.189619 electrons x Angstroem
Tr[quadrupol] -14414.853965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.787915 eV
added-field ion interaction -109.506713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13002E+02 rms(broyden)= 0.13001E+02
rms(prec ) = 0.16857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
1.2266 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.35755453
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400545.43364091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11377861
PAW double counting = 57181.60851086 -55515.22679979
entropy T*S EENTRO = -0.00115699
eigenvalues EBANDS = -2125.87645239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -680.16129093 eV
energy without entropy = -680.16013394 energy(sigma->0) = -680.16090527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.1607796E+03 (-0.1200334E+02)
number of electron 674.0000016 magnetization 62.6883763
augmentation part 197.3124215 magnetization 48.9858050
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.564642 electrons x Angstroem
Tr[quadrupol] -14412.712905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.371741 eV
added-field ion interaction 128.395853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92654E+01 rms(broyden)= 0.92650E+01
rms(prec ) = 0.11018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
1.5479 0.3928 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1481.67629482
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400129.23323904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52206910
PAW double counting = 59483.94777919 -57844.79435641
entropy T*S EENTRO = -0.00599242
eigenvalues EBANDS = -2592.79111464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.38164426 eV
energy without entropy = -519.37565184 energy(sigma->0) = -519.37964678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) : 0.1273892E+03 (-0.6285364E+01)
number of electron 674.0000015 magnetization 60.7392018
augmentation part 202.6289130 magnetization 47.2957869
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.802319 electrons x Angstroem
Tr[quadrupol] -14390.241852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018832 eV
added-field ion interaction 24.111289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43346E+01 rms(broyden)= 0.43345E+01
rms(prec ) = 0.51924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
1.7580 0.5949 0.4224 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.74463906
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399540.74094950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59176717
PAW double counting = 61749.40389297 -60134.51138956
entropy T*S EENTRO = 0.00521347
eigenvalues EBANDS = -2927.78250959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.99242084 eV
energy without entropy = -391.99763431 energy(sigma->0) = -391.99415866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.8264550E+01 (-0.3355711E+01)
number of electron 674.0000015 magnetization 59.0089711
augmentation part 200.8296511 magnetization 42.6346090
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.035190 electrons x Angstroem
Tr[quadrupol] -14403.470887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031351 eV
added-field ion interaction -31.109548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33350E+01 rms(broyden)= 0.33342E+01
rms(prec ) = 0.43608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
1.9290 0.6705 0.3863 0.3863 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.51128403
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399938.24726075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.81499434
PAW double counting = 61805.44433274 -60180.74401575
entropy T*S EENTRO = 0.00448126
eigenvalues EBANDS = -2478.80860221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72787120 eV
energy without entropy = -383.73235246 energy(sigma->0) = -383.72936495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.1616051E+02 (-0.1907568E+01)
number of electron 674.0000016 magnetization 57.2746804
augmentation part 200.1552069 magnetization 42.5150239
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.810569 electrons x Angstroem
Tr[quadrupol] -14412.245958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019222 eV
added-field ion interaction 34.032984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48922E+01 rms(broyden)= 0.48919E+01
rms(prec ) = 0.65556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
2.1963 0.7469 0.4136 0.4136 0.1388 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.66594529
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400110.25272198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.61801886
PAW double counting = 62343.42581260 -60720.63886251
entropy T*S EENTRO = 0.01037204
eigenvalues EBANDS = -2387.01386489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88838546 eV
energy without entropy = -399.89875749 energy(sigma->0) = -399.89184280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9732
total energy-change (2. order) : 0.2271805E+02 (-0.5940057E+00)
number of electron 674.0000015 magnetization 56.7223494
augmentation part 200.5786251 magnetization 42.3023743
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.672514 electrons x Angstroem
Tr[quadrupol] -14406.000923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013232 eV
added-field ion interaction 24.223479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26396E+01 rms(broyden)= 0.26395E+01
rms(prec ) = 0.31628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
1.9790 0.7390 0.7390 0.3491 0.3491 0.1378 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.86243012
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400002.75908565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.18312992
PAW double counting = 63115.43920526 -61500.96735413
entropy T*S EENTRO = -0.00298093
eigenvalues EBANDS = -2454.22259205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.17033231 eV
energy without entropy = -377.16735138 energy(sigma->0) = -377.16933866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10057
total energy-change (2. order) : 0.2806161E+01 (-0.2340393E+00)
number of electron 674.0000015 magnetization 55.9646809
augmentation part 200.8745117 magnetization 39.6918838
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.585604 electrons x Angstroem
Tr[quadrupol] -14404.154183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010033 eV
added-field ion interaction 12.356889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19260E+01 rms(broyden)= 0.19259E+01
rms(prec ) = 0.23833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
2.0049 0.6846 0.6846 0.3859 0.3859 0.1384 0.3083 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99903917
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399960.86532639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30006516
PAW double counting = 62677.61351199 -61058.49689247
entropy T*S EENTRO = -0.00354060
eigenvalues EBANDS = -2487.20794289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.36417087 eV
energy without entropy = -374.36063028 energy(sigma->0) = -374.36299068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) :-0.1943726E+01 (-0.1562686E+00)
number of electron 674.0000015 magnetization 54.0166307
augmentation part 200.8920463 magnetization 38.5456134
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.486468 electrons x Angstroem
Tr[quadrupol] -14401.826630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006923 eV
added-field ion interaction 11.716450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12682E+01 rms(broyden)= 0.12682E+01
rms(prec ) = 0.13497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
2.1151 0.8522 0.8522 0.5958 0.3438 0.3438 0.1383 0.2910 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.36170937
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399914.77670824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.64213147
PAW double counting = 62638.51860588 -61018.71880533
entropy T*S EENTRO = -0.01234883
eigenvalues EBANDS = -2532.61939639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.30789692 eV
energy without entropy = -376.29554810 energy(sigma->0) = -376.30378065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.5233619E+01 (-0.1459681E+00)
number of electron 674.0000015 magnetization 51.5434294
augmentation part 201.0362933 magnetization 35.7359636
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.434759 electrons x Angstroem
Tr[quadrupol] -14399.148738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005530 eV
added-field ion interaction 11.768225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16478E+01 rms(broyden)= 0.16477E+01
rms(prec ) = 0.20773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
2.1360 0.9876 0.9876 0.5141 0.5141 0.3726 0.3726 0.1382 0.2131 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.41487728
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399871.18599680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.53691480
PAW double counting = 62860.74797767 -61242.98525497
entropy T*S EENTRO = -0.00539614
eigenvalues EBANDS = -2576.36155249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54151551 eV
energy without entropy = -381.53611936 energy(sigma->0) = -381.53971679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10558
total energy-change (2. order) :-0.3352743E+01 (-0.1133385E+00)
number of electron 674.0000015 magnetization 49.7816068
augmentation part 200.6684007 magnetization 35.0821469
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.470395 electrons x Angstroem
Tr[quadrupol] -14399.887009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006473 eV
added-field ion interaction 11.329346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18535E+01 rms(broyden)= 0.18535E+01
rms(prec ) = 0.23779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
1.9506 1.0907 1.0907 0.6003 0.6003 0.3520 0.3520 0.3591 0.1382 0.2311
0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.97505539
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399917.54406100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.49177789
PAW double counting = 62938.28724703 -61320.08301110
entropy T*S EENTRO = -0.01786246
eigenvalues EBANDS = -2532.30031958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.89425869 eV
energy without entropy = -384.87639622 energy(sigma->0) = -384.88830453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.1279858E+01 (-0.6455114E-01)
number of electron 674.0000015 magnetization 47.2964626
augmentation part 200.4507064 magnetization 31.9933012
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.387906 electrons x Angstroem
Tr[quadrupol] -14401.475412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004402 eV
added-field ion interaction 9.342612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14756E+01 rms(broyden)= 0.14756E+01
rms(prec ) = 0.19300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
1.8148 1.8148 0.9489 0.6237 0.6237 0.6706 0.3470 0.3470 0.1382 0.2440
0.1974 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99039248
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399968.54349543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53142397
PAW double counting = 62823.67099998 -61203.48279595
entropy T*S EENTRO = -0.01165489
eigenvalues EBANDS = -2481.62590173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.17411642 eV
energy without entropy = -386.16246153 energy(sigma->0) = -386.17023146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11037
total energy-change (2. order) :-0.2513649E+01 (-0.9570860E-01)
number of electron 674.0000015 magnetization 44.7659790
augmentation part 200.2488656 magnetization 30.1110838
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.445977 electrons x Angstroem
Tr[quadrupol] -14403.266430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005819 eV
added-field ion interaction 10.741240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94400E+00 rms(broyden)= 0.94395E+00
rms(prec ) = 0.11060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
1.9277 1.9277 1.0411 0.6417 0.6417 0.6845 0.3530 0.3530 0.3151 0.1382
0.2489 0.2049 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.38760379
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400015.00567190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23674336
PAW double counting = 62832.97438528 -61212.55384516
entropy T*S EENTRO = -0.00824885
eigenvalues EBANDS = -2437.01564677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68776510 eV
energy without entropy = -388.67951625 energy(sigma->0) = -388.68501549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.3427497E+01 (-0.7612640E-01)
number of electron 674.0000015 magnetization 41.4183379
augmentation part 200.3011023 magnetization 27.5024453
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.565824 electrons x Angstroem
Tr[quadrupol] -14404.449782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009366 eV
added-field ion interaction 28.821626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62858E+00 rms(broyden)= 0.62854E+00
rms(prec ) = 0.65151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
2.3781 1.9358 0.9646 0.9646 0.6888 0.6888 0.5617 0.3527 0.3527 0.3214
0.1382 0.2371 0.2022 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.46444189
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400019.94820314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.48068844
PAW double counting = 62841.38194163 -61221.51794760
entropy T*S EENTRO = -0.01459300
eigenvalues EBANDS = -2450.25850559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.11526222 eV
energy without entropy = -392.10066922 energy(sigma->0) = -392.11039788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.4288199E+01 (-0.1130762E+00)
number of electron 674.0000015 magnetization 38.8119551
augmentation part 200.3920418 magnetization 26.1824243
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.633581 electrons x Angstroem
Tr[quadrupol] -14404.333854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011744 eV
added-field ion interaction 36.053740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62991E+00 rms(broyden)= 0.62990E+00
rms(prec ) = 0.65645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.6353 1.9717 1.0545 1.0545 0.7052 0.7052 0.4624 0.4624 0.3509 0.3509
0.1382 0.2670 0.2383 0.2036 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.69417875
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400002.23577942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.57462192
PAW double counting = 62781.44114866 -61161.68896339
entropy T*S EENTRO = -0.01422337
eigenvalues EBANDS = -2476.47135975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.40346145 eV
energy without entropy = -396.38923808 energy(sigma->0) = -396.39872033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.2565065E+01 (-0.6898296E-01)
number of electron 674.0000015 magnetization 35.4154983
augmentation part 200.4219804 magnetization 23.6930581
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.628933 electrons x Angstroem
Tr[quadrupol] -14404.103602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011572 eV
added-field ion interaction 33.912760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53973E+00 rms(broyden)= 0.53972E+00
rms(prec ) = 0.55524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
2.8665 2.0924 1.1343 1.1343 0.6835 0.6835 0.6339 0.6339 0.3508 0.3508
0.3120 0.1382 0.2439 0.1947 0.2011 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.55337038
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399993.91564756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.81363032
PAW double counting = 62723.84657993 -61103.89527797
entropy T*S EENTRO = -0.01788477
eigenvalues EBANDS = -2483.65021175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.96852629 eV
energy without entropy = -398.95064152 energy(sigma->0) = -398.96256470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11922
total energy-change (2. order) :-0.3741150E+01 (-0.1069200E+00)
number of electron 674.0000015 magnetization 30.5392961
augmentation part 200.3266427 magnetization 20.1251034
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.597808 electrons x Angstroem
Tr[quadrupol] -14404.391494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010455 eV
added-field ion interaction 28.667186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50665E+00 rms(broyden)= 0.50665E+00
rms(prec ) = 0.52047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
3.4305 2.2287 1.2585 1.2585 0.6698 0.6698 0.7693 0.7693 0.3514 0.3514
0.4182 0.1382 0.2972 0.2400 0.1893 0.2025 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.30891282
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400000.19075542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.06491893
PAW double counting = 62642.07009687 -61021.53516885
entropy T*S EENTRO = -0.01373210
eigenvalues EBANDS = -2473.71086335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.70967597 eV
energy without entropy = -402.69594386 energy(sigma->0) = -402.70509860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12704
total energy-change (2. order) :-0.4405389E+01 (-0.1739860E+00)
number of electron 674.0000015 magnetization 24.0050016
augmentation part 200.1570178 magnetization 15.4068438
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.497831 electrons x Angstroem
Tr[quadrupol] -14404.938933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007251 eV
added-field ion interaction 20.902223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48920E+00 rms(broyden)= 0.48919E+00
rms(prec ) = 0.51366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
5.5775 2.2317 1.3513 1.3513 0.8983 0.8983 0.6815 0.6815 0.5463 0.3516
0.3516 0.3250 0.1382 0.2814 0.2403 0.2031 0.1935 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.54715459
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400010.76584806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.75912253
PAW double counting = 62525.50906310 -60904.16428016
entropy T*S EENTRO = -0.02066332
eigenvalues EBANDS = -2457.27652929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11506547 eV
energy without entropy = -407.09440215 energy(sigma->0) = -407.10817770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13272
total energy-change (2. order) :-0.3714570E+01 (-0.2139339E+00)
number of electron 674.0000015 magnetization 19.3441310
augmentation part 200.0395449 magnetization 13.7801432
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.372451 electrons x Angstroem
Tr[quadrupol] -14406.144854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004058 eV
added-field ion interaction 14.526695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60056E+00 rms(broyden)= 0.60054E+00
rms(prec ) = 0.63196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
6.3771 2.2958 1.4019 1.4019 0.9204 0.9204 0.6839 0.6839 0.5396 0.3516
0.3516 0.3317 0.2909 0.1382 0.2405 0.2043 0.1942 0.1942 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.17481920
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400022.87664391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96089799
PAW double counting = 62405.84477572 -60784.12512243
entropy T*S EENTRO = -0.02440836
eigenvalues EBANDS = -2440.08086902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82963567 eV
energy without entropy = -410.80522731 energy(sigma->0) = -410.82149955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) :-0.1681151E+01 (-0.6966397E-01)
number of electron 674.0000015 magnetization 18.7363820
augmentation part 200.0027665 magnetization 15.0653237
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.260851 electrons x Angstroem
Tr[quadrupol] -14407.065380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001991 eV
added-field ion interaction 7.060819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56610E+00 rms(broyden)= 0.56609E+00
rms(prec ) = 0.58590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
6.4115 2.3011 1.4086 1.4086 0.9193 0.9193 0.6841 0.6841 0.5364 0.3516
0.3516 0.3291 0.2899 0.1382 0.2405 0.2041 0.1937 0.1937 0.1220 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.71101117
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400031.75865506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57588565
PAW double counting = 62303.91175055 -60681.80509386
entropy T*S EENTRO = -0.01766790
eigenvalues EBANDS = -2424.42493266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51078699 eV
energy without entropy = -412.49311909 energy(sigma->0) = -412.50489769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) :-0.4315917E+00 (-0.3949515E-02)
number of electron 674.0000015 magnetization 18.4914403
augmentation part 199.9917392 magnetization 15.0528073
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.244996 electrons x Angstroem
Tr[quadrupol] -14407.110116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001756 eV
added-field ion interaction 5.169677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54684E+00 rms(broyden)= 0.54684E+00
rms(prec ) = 0.56521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
6.6134 2.3132 1.4312 1.4312 0.9142 0.9142 0.6849 0.6849 0.5308 0.3515
0.3515 0.3602 0.3602 0.3256 0.2864 0.1382 0.2406 0.2035 0.1943 0.1943
0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.82010327
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400033.67381253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.17150332
PAW double counting = 62292.03052466 -60669.86456093
entropy T*S EENTRO = -0.01568663
eigenvalues EBANDS = -2420.70736503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.94237871 eV
energy without entropy = -412.92669209 energy(sigma->0) = -412.93714984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.1226194E+00 (-0.1181022E-02)
number of electron 674.0000015 magnetization 15.1126172
augmentation part 199.9883154 magnetization 11.7789297
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.241491 electrons x Angstroem
Tr[quadrupol] -14407.136526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001706 eV
added-field ion interaction 4.375198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54550E+00 rms(broyden)= 0.54550E+00
rms(prec ) = 0.56338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
7.1214 2.3156 1.4062 1.4062 0.9143 0.9143 0.7499 0.7499 0.6770 0.6770
0.5529 0.3515 0.3515 0.3421 0.2972 0.1382 0.2418 0.2281 0.2024 0.1966
0.1894 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02567418
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400034.59763641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05685597
PAW double counting = 62288.36986496 -60666.19335937
entropy T*S EENTRO = -0.01472632
eigenvalues EBANDS = -2419.00858629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06499813 eV
energy without entropy = -413.05027181 energy(sigma->0) = -413.06008936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13263
total energy-change (2. order) :-0.7209878E+00 (-0.1445198E-01)
number of electron 674.0000015 magnetization 6.2245479
augmentation part 199.9952322 magnetization 3.9902432
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.187740 electrons x Angstroem
Tr[quadrupol] -14407.959116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001031 eV
added-field ion interaction 3.401378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50098E+00 rms(broyden)= 0.50097E+00
rms(prec ) = 0.51397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
12.5769 2.1883 2.0457 2.0457 1.1974 1.1974 0.6850 0.6850 0.7726 0.7726
0.6283 0.3516 0.3516 0.4404 0.3649 0.1382 0.3029 0.2531 0.2403 0.2028
0.1953 0.1913 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05252880
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400038.68144117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30758103
PAW double counting = 62236.34970136 -60614.16728894
entropy T*S EENTRO = 0.00286974
eigenvalues EBANDS = -2413.94685193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78598596 eV
energy without entropy = -413.78885570 energy(sigma->0) = -413.78694254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15376
total energy-change (2. order) :-0.3223481E+00 (-0.3336001E-01)
number of electron 674.0000015 magnetization 4.7609491
augmentation part 200.0111114 magnetization 4.0027794
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.025249 electrons x Angstroem
Tr[quadrupol] -14410.090525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.457453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40697E+00 rms(broyden)= 0.40696E+00
rms(prec ) = 0.43290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
14.4746 2.0950 2.0950 2.0713 1.1542 1.1542 0.6857 0.6857 0.7364 0.7364
0.7295 0.3516 0.3516 0.4205 0.4205 0.1382 0.3350 0.3063 0.2502 0.2399
0.2028 0.1954 0.1912 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10961642
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400052.22777633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81987579
PAW double counting = 62149.01383176 -60526.90351575
entropy T*S EENTRO = 0.00481305
eigenvalues EBANDS = -2397.22209411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10833402 eV
energy without entropy = -414.11314707 energy(sigma->0) = -414.10993837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12533
total energy-change (2. order) :-0.2499328E+00 (-0.6375042E-02)
number of electron 674.0000015 magnetization 5.8998286
augmentation part 199.9817348 magnetization 5.4081856
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.041407 electrons x Angstroem
Tr[quadrupol] -14410.728763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -2.356263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34669E+00 rms(broyden)= 0.34669E+00
rms(prec ) = 0.36898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
14.9485 1.9909 1.9909 1.9908 1.2094 1.2094 0.8506 0.8506 0.6867 0.6867
0.6726 0.5376 0.5376 0.3515 0.3515 0.3571 0.3033 0.1382 0.2509 0.2397
0.2026 0.1912 0.1956 0.2133 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29586929
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400057.18987631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53183155
PAW double counting = 62184.37056900 -60562.51523575
entropy T*S EENTRO = 0.00852749
eigenvalues EBANDS = -2389.15686728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35826686 eV
energy without entropy = -414.36679435 energy(sigma->0) = -414.36110935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12218
total energy-change (2. order) :-0.5982113E+00 (-0.5868084E-02)
number of electron 674.0000015 magnetization 5.7549325
augmentation part 199.9684478 magnetization 4.9141764
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.002099 electrons x Angstroem
Tr[quadrupol] -14410.598478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.163268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29576E+00 rms(broyden)= 0.29576E+00
rms(prec ) = 0.31816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
16.6841 2.0760 2.0760 1.9067 1.3486 1.3486 1.0474 1.0474 0.6857 0.6857
0.6259 0.6259 0.5541 0.3515 0.3515 0.3836 0.3327 0.3033 0.1382 0.2502
0.2400 0.2027 0.1954 0.1911 0.1638 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48891433
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400054.31316418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94483276
PAW double counting = 62250.47819549 -60628.96550973
entropy T*S EENTRO = 0.00545641
eigenvalues EBANDS = -2393.89211841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95647819 eV
energy without entropy = -414.96193460 energy(sigma->0) = -414.95829699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12535
total energy-change (2. order) :-0.7286989E+00 (-0.6554793E-02)
number of electron 674.0000015 magnetization 2.9107977
augmentation part 199.9798783 magnetization 2.0151339
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.027602 electrons x Angstroem
Tr[quadrupol] -14410.384006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.323610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26510E+00 rms(broyden)= 0.26510E+00
rms(prec ) = 0.30343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
19.9610 2.2919 2.2919 1.9600 1.3898 1.3898 1.1011 1.1011 0.6852 0.6852
0.6662 0.6662 0.5231 0.5231 0.3516 0.3516 0.3665 0.1382 0.2949 0.2885
0.2493 0.2399 0.2028 0.1954 0.1912 0.1635 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32855016
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400043.26674844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08949917
PAW double counting = 62310.92355154 -60689.84060896
entropy T*S EENTRO = 0.00811834
eigenvalues EBANDS = -2403.22445399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68517704 eV
energy without entropy = -415.69329538 energy(sigma->0) = -415.68788316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11993
total energy-change (2. order) :-0.3102688E+00 (-0.4836305E-02)
number of electron 674.0000015 magnetization 1.7200505
augmentation part 200.0106358 magnetization 1.3290156
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.090395 electrons x Angstroem
Tr[quadrupol] -14410.642325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -3.255972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23190E+00 rms(broyden)= 0.23190E+00
rms(prec ) = 0.28015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
21.8039 2.3945 2.3945 1.9664 1.5156 1.5156 1.0533 1.0533 0.6858 0.6858
0.7193 0.7193 0.6036 0.3515 0.3515 0.4750 0.4392 0.3507 0.1382 0.3035
0.2614 0.2400 0.2465 0.2028 0.1954 0.1912 0.1636 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39597140
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400029.06223560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52961286
PAW double counting = 62306.88177985 -60685.96300839
entropy T*S EENTRO = 0.00482839
eigenvalues EBANDS = -2415.07930947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99544582 eV
energy without entropy = -416.00027420 energy(sigma->0) = -415.99705528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.6245122E-01 (-0.1778678E-02)
number of electron 674.0000015 magnetization 1.5351405
augmentation part 200.0354065 magnetization 1.3985917
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.098576 electrons x Angstroem
Tr[quadrupol] -14410.455855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -2.962399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20615E+00 rms(broyden)= 0.20615E+00
rms(prec ) = 0.24976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
22.4375 2.4160 2.4160 1.8674 1.6531 1.6531 1.0266 1.0266 0.6865 0.6865
0.7620 0.7620 0.6479 0.4870 0.4870 0.3515 0.3515 0.3773 0.3283 0.1382
0.3008 0.2503 0.2411 0.2453 0.2028 0.1912 0.1954 0.1636 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68949872
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400014.99509175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31253733
PAW double counting = 62314.15552356 -60693.39560713
entropy T*S EENTRO = 0.00383754
eigenvalues EBANDS = -2429.12551045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05789704 eV
energy without entropy = -416.06173458 energy(sigma->0) = -416.05917622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.1400938E+00 (-0.8493143E-03)
number of electron 674.0000015 magnetization 1.3478821
augmentation part 200.0570088 magnetization 1.2476782
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.077684 electrons x Angstroem
Tr[quadrupol] -14409.965282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -4.188805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17653E+00 rms(broyden)= 0.17653E+00
rms(prec ) = 0.21082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
22.9608 2.3916 2.3916 1.8315 1.8315 1.6792 1.0525 1.0525 0.6865 0.6865
0.7979 0.7979 0.6322 0.5453 0.5453 0.3515 0.3515 0.4278 0.3554 0.3005
0.1382 0.2688 0.2494 0.2400 0.2028 0.1912 0.1954 0.2183 0.1636 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46320071
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -400000.61466470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07964193
PAW double counting = 62326.33241382 -60705.71869841
entropy T*S EENTRO = 0.00393855
eigenvalues EBANDS = -2442.04073785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19799080 eV
energy without entropy = -416.20192935 energy(sigma->0) = -416.19930365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.1287558E+00 (-0.6210555E-03)
number of electron 674.0000015 magnetization 0.9522840
augmentation part 200.0797770 magnetization 0.8888767
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.052174 electrons x Angstroem
Tr[quadrupol] -14409.590678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -2.034937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15474E+00 rms(broyden)= 0.15474E+00
rms(prec ) = 0.18630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
23.6347 2.6198 2.6198 1.8745 1.8745 1.4915 1.1466 1.1466 0.8585 0.8585
0.6858 0.6858 0.6405 0.6405 0.5480 0.5200 0.3515 0.3515 0.3672 0.3041
0.3041 0.1382 0.2519 0.2403 0.2439 0.2028 0.1954 0.1912 0.1635 0.1690
0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61716609
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399987.61341154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87563867
PAW double counting = 62334.72980106 -60714.23694061
entropy T*S EENTRO = 0.00296789
eigenvalues EBANDS = -2456.99888330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32674659 eV
energy without entropy = -416.32971448 energy(sigma->0) = -416.32773589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.7448846E-01 (-0.7902177E-03)
number of electron 674.0000015 magnetization 0.9387742
augmentation part 200.1089366 magnetization 0.9516185
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.014887 electrons x Angstroem
Tr[quadrupol] -14408.899230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.447396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11732E+00 rms(broyden)= 0.11732E+00
rms(prec ) = 0.13975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
23.6981 2.6684 2.6684 1.8877 1.8877 1.5289 1.1893 1.1893 0.8966 0.8966
0.6856 0.6856 0.6901 0.6901 0.5801 0.3515 0.3515 0.4443 0.4443 0.3535
0.1382 0.2990 0.2990 0.2514 0.2411 0.2425 0.2028 0.1954 0.1912 0.1636
0.1700 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20478000
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399967.58431227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69684608
PAW double counting = 62340.92141162 -60720.55869157
entropy T*S EENTRO = 0.00278377
eigenvalues EBANDS = -2478.38096782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40123505 eV
energy without entropy = -416.40401882 energy(sigma->0) = -416.40216297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.8814942E-01 (-0.3068767E-03)
number of electron 674.0000015 magnetization 1.1105751
augmentation part 200.1206053 magnetization 1.1173156
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.014812 electrons x Angstroem
Tr[quadrupol] -14408.437111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.710283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10108E+00 rms(broyden)= 0.10107E+00
rms(prec ) = 0.12018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
23.6572 2.6834 2.6834 1.9024 1.9024 1.6378 1.2395 1.2395 0.9821 0.9821
0.6858 0.6858 0.7313 0.7313 0.6010 0.4811 0.4811 0.3515 0.3515 0.3748
0.3467 0.1382 0.2978 0.2968 0.2509 0.2402 0.2431 0.2028 0.1954 0.1912
0.1636 0.1698 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36245863
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399954.75784559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57132517
PAW double counting = 62342.95398340 -60722.61447842
entropy T*S EENTRO = 0.00252139
eigenvalues EBANDS = -2492.30426419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48938447 eV
energy without entropy = -416.49190586 energy(sigma->0) = -416.49022493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.8282519E-01 (-0.4456735E-03)
number of electron 674.0000015 magnetization 1.1342832
augmentation part 200.1325299 magnetization 1.0837258
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.066440 electrons x Angstroem
Tr[quadrupol] -14407.692666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 3.582544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87076E-01 rms(broyden)= 0.87075E-01
rms(prec ) = 0.10555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
23.7176 2.7384 2.7384 2.0134 2.0134 1.8592 1.2309 1.2309 1.0740 1.0740
0.6860 0.6860 0.7942 0.7942 0.5868 0.5868 0.5168 0.5168 0.3515 0.3515
0.3630 0.1382 0.3050 0.3050 0.2766 0.2509 0.2411 0.2411 0.2028 0.1954
0.1912 0.1636 0.1698 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23459706
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399935.85735969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45352736
PAW double counting = 62346.05409085 -60725.71614537
entropy T*S EENTRO = 0.00238937
eigenvalues EBANDS = -2514.04022437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57220967 eV
energy without entropy = -416.57459903 energy(sigma->0) = -416.57300612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12166
total energy-change (2. order) :-0.6524735E-01 (-0.7477480E-03)
number of electron 674.0000015 magnetization 0.9717820
augmentation part 200.1505714 magnetization 0.8771043
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.134325 electrons x Angstroem
Tr[quadrupol] -14406.561471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction 6.842161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71401E-01 rms(broyden)= 0.71399E-01
rms(prec ) = 0.86263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
23.7686 3.5206 2.1446 2.1446 2.1087 2.1087 1.2900 1.2900 1.0763 1.0763
0.8522 0.8522 0.6860 0.6860 0.6557 0.6557 0.5170 0.5170 0.3515 0.3515
0.3717 0.3411 0.1382 0.2998 0.2998 0.2551 0.2487 0.2399 0.2426 0.2028
0.1954 0.1912 0.1636 0.1698 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.49381568
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399907.40508795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32560985
PAW double counting = 62350.85872746 -60730.53456981
entropy T*S EENTRO = 0.00201810
eigenvalues EBANDS = -2545.67488550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63745702 eV
energy without entropy = -416.63947512 energy(sigma->0) = -416.63812972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12178
total energy-change (2. order) :-0.5973160E-01 (-0.7078623E-03)
number of electron 674.0000015 magnetization 0.7734664
augmentation part 200.1662625 magnetization 0.6734069
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.188599 electrons x Angstroem
Tr[quadrupol] -14405.492407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001041 eV
added-field ion interaction 9.044054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60218E-01 rms(broyden)= 0.60215E-01
rms(prec ) = 0.67076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
23.7553 4.1582 2.2465 2.2465 2.0308 2.0308 1.3905 1.3905 1.0956 1.0956
0.8863 0.8863 0.6859 0.6859 0.6958 0.6958 0.5326 0.5326 0.3515 0.3515
0.4322 0.3597 0.1382 0.3043 0.3043 0.2762 0.2507 0.2407 0.2416 0.2028
0.1954 0.1911 0.1914 0.1636 0.1698 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.69519575
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399880.66390395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20458717
PAW double counting = 62354.66479858 -60734.35136107
entropy T*S EENTRO = 0.00209684
eigenvalues EBANDS = -2574.54551707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69718862 eV
energy without entropy = -416.69928546 energy(sigma->0) = -416.69788757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12210
total energy-change (2. order) :-0.8091236E-01 (-0.7744896E-03)
number of electron 674.0000015 magnetization 0.7272779
augmentation part 200.1818829 magnetization 0.6302245
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.242339 electrons x Angstroem
Tr[quadrupol] -14404.318313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001718 eV
added-field ion interaction 10.174973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43070E-01 rms(broyden)= 0.43067E-01
rms(prec ) = 0.45542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
23.6323 5.0403 2.2845 2.2845 1.9856 1.9856 1.3796 1.2920 1.2920 1.1289
1.1289 0.6859 0.6859 0.7693 0.7268 0.7268 0.6591 0.5156 0.5156 0.3515
0.3515 0.3670 0.3419 0.1382 0.3012 0.3012 0.2617 0.2504 0.2409 0.2418
0.2028 0.1954 0.1912 0.1636 0.1675 0.1696 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.82543757
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399853.08294804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06606455
PAW double counting = 62359.03911044 -60738.73626702
entropy T*S EENTRO = 0.00206384
eigenvalues EBANDS = -2603.18847745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77810098 eV
energy without entropy = -416.78016481 energy(sigma->0) = -416.77878892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11864
total energy-change (2. order) :-0.6762439E-01 (-0.6041324E-03)
number of electron 674.0000015 magnetization 0.6843818
augmentation part 200.1931637 magnetization 0.5682644
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.293721 electrons x Angstroem
Tr[quadrupol] -14403.221434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002524 eV
added-field ion interaction 11.455961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44392E-01 rms(broyden)= 0.44390E-01
rms(prec ) = 0.49079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
23.6212 5.6662 2.4074 2.4074 2.0051 2.0051 1.9728 1.1492 1.1492 1.0833
1.0833 0.6859 0.6859 0.8138 0.8138 0.6664 0.6664 0.5226 0.5226 0.3515
0.3515 0.4267 0.3594 0.1382 0.3226 0.2972 0.2972 0.2552 0.2511 0.2408
0.2408 0.2028 0.1954 0.1912 0.1636 0.1698 0.1677 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10561965
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399828.84592838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96476326
PAW double counting = 62365.04526856 -60744.75789229
entropy T*S EENTRO = 0.00241223
eigenvalues EBANDS = -2628.65688354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84572536 eV
energy without entropy = -416.84813760 energy(sigma->0) = -416.84652944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.4431947E-01 (-0.2191744E-03)
number of electron 674.0000015 magnetization 0.3974162
augmentation part 200.1958037 magnetization 0.2784876
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.315927 electrons x Angstroem
Tr[quadrupol] -14402.659550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002920 eV
added-field ion interaction 11.379480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41127E-01 rms(broyden)= 0.41126E-01
rms(prec ) = 0.45195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
23.8931 6.5564 2.4888 2.4888 2.3506 2.0075 2.0075 1.2064 1.2064 1.0587
1.0587 0.9571 0.9571 0.6860 0.6860 0.6899 0.6899 0.6443 0.5110 0.5110
0.3515 0.3515 0.3853 0.3585 0.1382 0.3042 0.3042 0.2793 0.2514 0.2397
0.2439 0.2439 0.2028 0.1954 0.1912 0.1636 0.1698 0.1677 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.02874226
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399817.60990187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91066215
PAW double counting = 62368.25149532 -60747.97984435
entropy T*S EENTRO = 0.00242060
eigenvalues EBANDS = -2639.79053408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89004484 eV
energy without entropy = -416.89246544 energy(sigma->0) = -416.89085170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.8316009E-01 (-0.3436856E-03)
number of electron 674.0000015 magnetization 0.0723917
augmentation part 200.1973947 magnetization 0.0080244
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.322611 electrons x Angstroem
Tr[quadrupol] -14402.286109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003045 eV
added-field ion interaction 11.620218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31460E-01 rms(broyden)= 0.31459E-01
rms(prec ) = 0.34098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
24.1767 7.8682 2.6082 2.6082 2.3674 1.9840 1.9840 1.2274 1.2274 1.1787
1.1787 1.0027 1.0027 0.6859 0.6859 0.7070 0.7070 0.6801 0.5297 0.5297
0.4799 0.3515 0.3515 0.3657 0.3567 0.1382 0.3036 0.3036 0.2761 0.2506
0.2456 0.2404 0.2404 0.2028 0.1954 0.1912 0.1636 0.1698 0.1676 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.26935513
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399809.52836716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81641782
PAW double counting = 62366.96544050 -60746.71854285
entropy T*S EENTRO = 0.00254650
eigenvalues EBANDS = -2648.07697001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97320492 eV
energy without entropy = -416.97575143 energy(sigma->0) = -416.97405376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11926
total energy-change (2. order) :-0.7718847E-01 (-0.4262239E-03)
number of electron 674.0000015 magnetization -0.0529422
augmentation part 200.1964957 magnetization -0.0507230
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.318181 electrons x Angstroem
Tr[quadrupol] -14402.036712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002962 eV
added-field ion interaction 11.460645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27312E-01 rms(broyden)= 0.27312E-01
rms(prec ) = 0.30820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
24.2539 9.0153 2.5458 2.5458 2.3483 2.0465 2.0465 1.4357 1.4357 1.2112
1.2112 0.9573 0.9573 0.6859 0.6859 0.7332 0.7332 0.7121 0.6293 0.5114
0.5114 0.3515 0.3515 0.3899 0.3644 0.1382 0.3328 0.3022 0.3022 0.2745
0.2507 0.2442 0.2414 0.2397 0.2028 0.1954 0.1912 0.1636 0.1698 0.1676
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10986596
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399804.27461113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73143442
PAW double counting = 62362.76670231 -60742.52198818
entropy T*S EENTRO = 0.00254297
eigenvalues EBANDS = -2653.16125489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05039339 eV
energy without entropy = -417.05293636 energy(sigma->0) = -417.05124105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.6466505E-01 (-0.2712127E-03)
number of electron 674.0000015 magnetization -0.0829131
augmentation part 200.1906210 magnetization -0.0539995
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.305882 electrons x Angstroem
Tr[quadrupol] -14401.952760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002737 eV
added-field ion interaction 11.017653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22765E-01 rms(broyden)= 0.22764E-01
rms(prec ) = 0.27082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
24.2934 9.5808 2.6994 2.6994 2.0993 2.0993 1.9456 1.9456 1.3940 1.2111
1.2111 0.9384 0.9384 0.6860 0.6860 0.8456 0.8456 0.6746 0.6746 0.5576
0.5050 0.5050 0.3515 0.3515 0.3784 0.3618 0.1382 0.3154 0.3013 0.3013
0.2740 0.2505 0.2444 0.2402 0.2408 0.2028 0.1954 0.1912 0.1636 0.1698
0.1676 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.66709799
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399803.72212663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67274206
PAW double counting = 62360.97770501 -60740.73153678
entropy T*S EENTRO = 0.00255684
eigenvalues EBANDS = -2653.27841209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11505844 eV
energy without entropy = -417.11761528 energy(sigma->0) = -417.11591072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.2559112E-01 (-0.9402720E-04)
number of electron 674.0000015 magnetization -0.0964036
augmentation part 200.1849049 magnetization -0.0604231
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.290973 electrons x Angstroem
Tr[quadrupol] -14402.042623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002477 eV
added-field ion interaction 10.480642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16234E-01 rms(broyden)= 0.16233E-01
rms(prec ) = 0.19347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
24.3287 9.8494 2.9124 2.9124 2.2886 2.2886 1.9744 1.9744 1.2121 1.2121
1.2447 0.9531 0.9531 0.9379 0.9379 0.6860 0.6860 0.6901 0.6901 0.5823
0.5083 0.5083 0.3515 0.3515 0.3868 0.3705 0.3464 0.1382 0.3055 0.3019
0.2904 0.2721 0.2507 0.2442 0.2412 0.2398 0.2028 0.1954 0.1912 0.1636
0.1698 0.1676 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.13034721
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399806.75224046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65623680
PAW double counting = 62359.64769938 -60739.39353935
entropy T*S EENTRO = 0.00243402
eigenvalues EBANDS = -2649.72850230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14064956 eV
energy without entropy = -417.14308358 energy(sigma->0) = -417.14146090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.1814925E-01 (-0.7382963E-04)
number of electron 674.0000015 magnetization -0.0856480
augmentation part 200.1790077 magnetization -0.0454742
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.270753 electrons x Angstroem
Tr[quadrupol] -14402.225581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002145 eV
added-field ion interaction 9.752348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11400E-01 rms(broyden)= 0.11399E-01
rms(prec ) = 0.13268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
24.3547 10.0972 3.1943 3.1943 2.3887 2.3887 1.9618 1.9618 1.2261 1.2261
1.2920 0.9832 0.9832 0.9606 0.9606 0.6859 0.6859 0.7058 0.7058 0.5808
0.5808 0.5130 0.5130 0.3515 0.3515 0.3860 0.3622 0.1382 0.3261 0.3028
0.3028 0.2750 0.2028 0.1912 0.1954 0.2562 0.2510 0.2397 0.2415 0.2436
0.1636 0.1698 0.1676 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40238530
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399811.84267100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64930553
PAW double counting = 62358.48509523 -60738.22408532
entropy T*S EENTRO = 0.00236961
eigenvalues EBANDS = -2643.92811331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15879881 eV
energy without entropy = -417.16116842 energy(sigma->0) = -417.15958868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.1563638E-01 (-0.3461854E-04)
number of electron 674.0000015 magnetization -0.0465090
augmentation part 200.1758499 magnetization -0.0096423
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.255936 electrons x Angstroem
Tr[quadrupol] -14402.354989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001916 eV
added-field ion interaction 9.218616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94720E-02 rms(broyden)= 0.94715E-02
rms(prec ) = 0.11270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
24.3317 10.1154 2.9365 2.3944 2.3944 1.8528 1.8528 1.1973 1.1973 1.0781
0.9395 0.9395 0.8025 0.8025 0.7553 0.5889 0.5889 0.5176 0.5176 0.4070
0.4070 0.4130 0.3611 0.3544 0.3174 0.3048 0.2982 0.1646 0.1661 0.1661
0.1686 0.1873 0.1873 0.1949 0.2744 0.2585 0.2428 0.2428 0.2402 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.86888163
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399815.38721665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64291147
PAW double counting = 62357.21144972 -60736.93689334
entropy T*S EENTRO = 0.00233939
eigenvalues EBANDS = -2639.87282256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17443519 eV
energy without entropy = -417.17677459 energy(sigma->0) = -417.17521499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.1464481E-01 (-0.3594890E-04)
number of electron 674.0000015 magnetization -0.0005057
augmentation part 200.1733527 magnetization 0.0218331
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.243002 electrons x Angstroem
Tr[quadrupol] -14402.498633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001728 eV
added-field ion interaction 9.477797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62054E-02 rms(broyden)= 0.62045E-02
rms(prec ) = 0.78910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
24.1578 10.8595 2.9404 2.5093 2.5093 1.8686 1.8686 1.1886 1.1886 1.1939
1.1939 0.9314 0.9314 0.7397 0.7397 0.5942 0.5942 0.5219 0.5219 0.5180
0.4043 0.4043 0.3724 0.3541 0.3474 0.1646 0.1659 0.1659 0.1687 0.1863
0.1863 0.1948 0.3159 0.2988 0.2988 0.2736 0.2538 0.2438 0.2438 0.2402
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.12825155
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399818.58327221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64287274
PAW double counting = 62353.10997033 -60732.78713700
entropy T*S EENTRO = 0.00247270
eigenvalues EBANDS = -2636.99915326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18908001 eV
energy without entropy = -417.19155271 energy(sigma->0) = -417.18990424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.1084977E-01 (-0.1427260E-04)
number of electron 674.0000015 magnetization 0.0035540
augmentation part 200.1719322 magnetization 0.0121514
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.236975 electrons x Angstroem
Tr[quadrupol] -14402.528578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001643 eV
added-field ion interaction 9.242734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52798E-02 rms(broyden)= 0.52795E-02
rms(prec ) = 0.74756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
24.1403 11.3258 2.9599 2.6056 2.6056 1.8729 1.8729 1.3902 1.3902 1.2059
1.2059 0.9304 0.9304 0.7518 0.7518 0.6299 0.6299 0.5316 0.5316 0.5222
0.4056 0.4056 0.4318 0.3593 0.3558 0.1646 0.1659 0.1659 0.1687 0.1861
0.1861 0.1948 0.3234 0.3234 0.2976 0.2976 0.2736 0.2555 0.2431 0.2431
0.2402 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89327308
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399819.77919613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63793421
PAW double counting = 62353.96499406 -60733.64262528
entropy T*S EENTRO = 0.00249436
eigenvalues EBANDS = -2635.57371923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19992978 eV
energy without entropy = -417.20242414 energy(sigma->0) = -417.20076123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9267
total energy-change (2. order) :-0.6785271E-02 (-0.1056802E-04)
number of electron 674.0000015 magnetization -0.0088669
augmentation part 200.1716867 magnetization -0.0046883
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.231776 electrons x Angstroem
Tr[quadrupol] -14402.591166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001572 eV
added-field ion interaction 9.731463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48883E-02 rms(broyden)= 0.48881E-02
rms(prec ) = 0.69266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
24.1510 11.7241 3.0039 2.6992 2.6992 1.8348 1.8348 1.6006 1.6006 1.2099
1.2099 0.9258 0.9258 0.7857 0.7857 0.6917 0.6917 0.5300 0.5300 0.5123
0.5123 0.4023 0.4023 0.3766 0.3766 0.3624 0.1645 0.1659 0.1659 0.1688
0.1866 0.1866 0.1948 0.3205 0.3045 0.3010 0.2860 0.2729 0.2552 0.2432
0.2432 0.2402 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.38207403
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399820.68848316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63305906
PAW double counting = 62354.29752295 -60733.97880448
entropy T*S EENTRO = 0.00248363
eigenvalues EBANDS = -2635.15148222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20671505 eV
energy without entropy = -417.20919868 energy(sigma->0) = -417.20754293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8676
total energy-change (2. order) :-0.2652670E-02 (-0.7067487E-05)
number of electron 674.0000015 magnetization -0.0023465
augmentation part 200.1726124 magnetization 0.0021608
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.227311 electrons x Angstroem
Tr[quadrupol] -14402.654359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001512 eV
added-field ion interaction 10.222231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36774E-02 rms(broyden)= 0.36772E-02
rms(prec ) = 0.49777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
24.1057 11.9678 3.1375 2.6821 2.6821 1.8601 1.8601 1.6604 1.6604 1.1955
1.1955 0.9323 0.9323 0.8464 0.8464 0.7158 0.7158 0.5236 0.5236 0.5410
0.5410 0.5150 0.3917 0.3917 0.3697 0.3550 0.3550 0.1645 0.1659 0.1659
0.1690 0.1880 0.1880 0.1948 0.3191 0.3014 0.3014 0.2760 0.2727 0.2574
0.2439 0.2439 0.2402 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87290139
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399821.42677572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63016123
PAW double counting = 62354.21873126 -60733.90419590
entropy T*S EENTRO = 0.00250524
eigenvalues EBANDS = -2634.89961036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20936772 eV
energy without entropy = -417.21187296 energy(sigma->0) = -417.21020280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7321
total energy-change (2. order) :-0.5871678E-03 (-0.1998529E-05)
number of electron 674.0000015 magnetization -0.0071597
augmentation part 200.1728414 magnetization -0.0044505
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.225266 electrons x Angstroem
Tr[quadrupol] -14402.707436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001485 eV
added-field ion interaction 10.802348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26304E-02 rms(broyden)= 0.26303E-02
rms(prec ) = 0.35789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
19.8095 10.5656 2.7368 2.3310 2.2245 1.6061 1.6061 1.7285 1.2682 1.0531
1.0531 0.8715 0.7621 0.7621 0.5358 0.5358 0.5906 0.5891 0.5891 0.4322
0.4002 0.3822 0.3614 0.1615 0.1615 0.1826 0.1731 0.1672 0.1648 0.1973
0.3358 0.3131 0.2961 0.2961 0.2739 0.2680 0.2494 0.2400 0.2459 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.45304603
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399821.93861960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63044921
PAW double counting = 62354.25950638 -60733.94573243
entropy T*S EENTRO = 0.00249501
eigenvalues EBANDS = -2634.96801462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20995489 eV
energy without entropy = -417.21244990 energy(sigma->0) = -417.21078656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6339
total energy-change (2. order) : 0.1052917E-03 (-0.8706203E-06)
number of electron 674.0000015 magnetization -0.0065180
augmentation part 200.1729077 magnetization -0.0020368
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.224289 electrons x Angstroem
Tr[quadrupol] -14402.664417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction 9.417106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14019E-02 rms(broyden)= 0.14016E-02
rms(prec ) = 0.15395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
19.8324 10.7472 2.8932 2.3594 2.0569 1.9381 1.6548 1.6548 1.2902 1.0329
1.0329 0.9006 0.7936 0.7936 0.6611 0.6212 0.5979 0.5979 0.5052 0.4605
0.4605 0.3992 0.3651 0.3651 0.1508 0.1632 0.1647 0.1672 0.1718 0.1842
0.1970 0.3244 0.3055 0.2950 0.2950 0.2738 0.2645 0.2494 0.2459 0.2400
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.06781627
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399822.52016685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63151221
PAW double counting = 62354.36376237 -60734.05140643
entropy T*S EENTRO = 0.00249261
eigenvalues EBANDS = -2633.00077492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20984960 eV
energy without entropy = -417.21234220 energy(sigma->0) = -417.21068046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6303
total energy-change (2. order) :-0.1753631E-03 (-0.4500519E-06)
number of electron 674.0000015 magnetization -0.0064879
augmentation part 200.1728538 magnetization -0.0024204
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.223229 electrons x Angstroem
Tr[quadrupol] -14402.677310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction 9.372598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11484E-02 rms(broyden)= 0.11482E-02
rms(prec ) = 0.13455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
19.8342 10.9681 3.1254 2.4160 2.0235 2.0235 1.6748 1.6748 1.2890 1.0385
1.0385 0.9880 0.9880 0.8919 0.7359 0.6148 0.5979 0.5979 0.4791 0.4791
0.4753 0.4147 0.3803 0.3660 0.3446 0.1520 0.1599 0.1648 0.1673 0.1714
0.1863 0.1972 0.3165 0.3040 0.2946 0.2946 0.2740 0.2617 0.2496 0.2459
0.2400 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02332234
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399822.83481733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63194659
PAW double counting = 62354.30635092 -60733.99258610
entropy T*S EENTRO = 0.00249627
eigenvalues EBANDS = -2632.64365279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21002496 eV
energy without entropy = -417.21252123 energy(sigma->0) = -417.21085705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6325
total energy-change (2. order) :-0.2476489E-03 (-0.4816378E-06)
number of electron 674.0000015 magnetization -0.0022570
augmentation part 200.1728959 magnetization 0.0013210
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.222000 electrons x Angstroem
Tr[quadrupol] -14402.726460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001442 eV
added-field ion interaction 9.983381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85269E-03 rms(broyden)= 0.85237E-03
rms(prec ) = 0.98563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
19.8043 11.1864 3.2723 2.4390 2.0071 2.0071 1.6120 1.6120 1.3248 1.3248
1.2250 0.9267 0.9267 0.9202 0.7837 0.6502 0.6502 0.5568 0.5177 0.5177
0.4749 0.4749 0.3988 0.3718 0.3638 0.1560 0.1560 0.1648 0.1673 0.1712
0.1862 0.1979 0.3300 0.3111 0.2969 0.2969 0.2730 0.2756 0.2515 0.2500
0.2458 0.2422 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.63412113
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399823.20243735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63240694
PAW double counting = 62354.23254576 -60733.91717356
entropy T*S EENTRO = 0.00248984
eigenvalues EBANDS = -2632.88914052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21027261 eV
energy without entropy = -417.21276245 energy(sigma->0) = -417.21110255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) :-0.1586752E-03 (-0.2672730E-06)
number of electron 674.0000015 magnetization 0.0034323
augmentation part 200.1728410 magnetization 0.0057359
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.221311 electrons x Angstroem
Tr[quadrupol] -14402.768679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction 10.612711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51624E-03 rms(broyden)= 0.51576E-03
rms(prec ) = 0.57090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
19.9777 11.3532 3.4004 2.4452 1.9966 1.9966 1.5942 1.5942 1.5665 1.5665
1.0503 1.0503 0.8934 0.8934 0.8066 0.7074 0.7074 0.5511 0.5511 0.5010
0.5010 0.4429 0.4429 0.3944 0.3705 0.3634 0.1548 0.1548 0.1859 0.1980
0.1712 0.1672 0.1648 0.3292 0.3102 0.2963 0.2963 0.2746 0.2701 0.2399
0.2415 0.2458 0.2493 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.26346031
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399823.43967045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63291903
PAW double counting = 62354.28181556 -60733.96577559
entropy T*S EENTRO = 0.00249311
eigenvalues EBANDS = -2633.28258840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21043128 eV
energy without entropy = -417.21292439 energy(sigma->0) = -417.21126232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4931
total energy-change (2. order) :-0.1459523E-03 (-0.2561731E-06)
number of electron 674.0000015 magnetization 0.0027576
augmentation part 200.1727092 magnetization 0.0035446
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.220742 electrons x Angstroem
Tr[quadrupol] -14402.808574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction 11.244033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32642E-03 rms(broyden)= 0.32566E-03
rms(prec ) = 0.36414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
14.0049 11.0526 2.8962 2.2208 2.2208 2.2404 2.0907 1.1260 1.1260 1.1554
1.0155 0.8197 0.7830 0.7830 0.6584 0.6459 0.5202 0.5202 0.4532 0.4242
0.3806 0.3692 0.3557 0.3557 0.1543 0.1593 0.1719 0.1674 0.1648 0.1986
0.3325 0.3099 0.2982 0.2745 0.2695 0.2548 0.2356 0.2416 0.2459 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.89478979
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399823.64629890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63344842
PAW double counting = 62354.38764043 -60734.07137954
entropy T*S EENTRO = 0.00248822
eigenvalues EBANDS = -2633.70818079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21057724 eV
energy without entropy = -417.21306545 energy(sigma->0) = -417.21140664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4253
total energy-change (2. order) :-0.2041508E-03 (-0.2170614E-06)
number of electron 674.0000015 magnetization -0.0015091
augmentation part 200.1727380 magnetization -0.0008568
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.220275 electrons x Angstroem
Tr[quadrupol] -14402.845886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction 11.877461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34941E-03 rms(broyden)= 0.34871E-03
rms(prec ) = 0.42059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
13.9214 11.0097 2.9474 2.3965 2.3965 2.2652 2.0435 1.1618 1.1618 1.1420
1.1672 0.9448 0.7714 0.7714 0.6599 0.6599 0.5312 0.5312 0.4514 0.4514
0.4048 0.3693 0.3677 0.3677 0.1523 0.1576 0.1705 0.1674 0.1648 0.1987
0.3464 0.3261 0.3077 0.2977 0.2746 0.2696 0.2548 0.2357 0.2415 0.2460
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.52822354
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399823.77361994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63340525
PAW double counting = 62354.40131200 -60734.08506506
entropy T*S EENTRO = 0.00248672
eigenvalues EBANDS = -2634.21443903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21078139 eV
energy without entropy = -417.21326810 energy(sigma->0) = -417.21161029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3889
total energy-change (2. order) :-0.1814801E-03 (-0.1546822E-06)
number of electron 674.0000015 magnetization -0.0022180
augmentation part 200.1728004 magnetization -0.0007254
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.219984 electrons x Angstroem
Tr[quadrupol] -14402.881205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction 12.518139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34169E-03 rms(broyden)= 0.34098E-03
rms(prec ) = 0.42758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
13.9356 11.0008 3.2778 2.4419 2.4419 2.2533 2.0189 1.3527 1.1387 1.1387
1.1736 0.9809 0.7678 0.7678 0.6872 0.6872 0.5967 0.5058 0.5058 0.4815
0.4361 0.3914 0.3676 0.3593 0.3593 0.1487 0.1585 0.1704 0.1674 0.1648
0.1985 0.3398 0.3205 0.3075 0.2976 0.2746 0.2695 0.2548 0.2356 0.2415
0.2460 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.16890581
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399823.82661293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63304676
PAW double counting = 62354.36655812 -60734.05045896
entropy T*S EENTRO = 0.00248858
eigenvalues EBANDS = -2634.80180539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21096287 eV
energy without entropy = -417.21345145 energy(sigma->0) = -417.21179239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3617
total energy-change (2. order) :-0.1060486E-03 (-0.1086319E-06)
number of electron 674.0000015 magnetization -0.0016488
augmentation part 200.1728231 magnetization -0.0002242
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.219652 electrons x Angstroem
Tr[quadrupol] -14402.917928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction 13.154601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28133E-03 rms(broyden)= 0.28047E-03
rms(prec ) = 0.31271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
13.9573 11.0207 3.6316 2.5929 2.5929 2.2524 2.1318 1.5159 1.1403 1.1403
1.1543 1.0233 0.9941 0.7855 0.7855 0.6374 0.6374 0.5411 0.5411 0.4746
0.4317 0.4317 0.1456 0.1613 0.1705 0.1674 0.1648 0.1984 0.3769 0.3667
0.3576 0.3576 0.3327 0.3172 0.3074 0.2977 0.2749 0.2695 0.2356 0.2548
0.2415 0.2460 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.80537216
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399823.92955203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63307400
PAW double counting = 62354.36658427 -60734.05051154
entropy T*S EENTRO = 0.00248947
eigenvalues EBANDS = -2635.33544038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21106892 eV
energy without entropy = -417.21355838 energy(sigma->0) = -417.21189874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.9339669E-04 (-0.9667825E-07)
number of electron 674.0000015 magnetization -0.0014195
augmentation part 200.1728070 magnetization -0.0003595
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.219366 electrons x Angstroem
Tr[quadrupol] -14402.986428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001408 eV
added-field ion interaction 14.446502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23374E-03 rms(broyden)= 0.23270E-03
rms(prec ) = 0.26744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
13.9694 11.0037 4.1016 2.7595 2.4292 2.2631 2.1742 1.6076 1.1667 1.1667
1.1134 1.1134 0.9972 0.7736 0.7736 0.6308 0.6308 0.5952 0.5684 0.4971
0.4971 0.1460 0.1613 0.1705 0.1674 0.1648 0.1984 0.4124 0.3889 0.3889
0.3647 0.3588 0.3588 0.3282 0.3113 0.3089 0.2978 0.2742 0.2698 0.2354
0.2547 0.2417 0.2461 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.09727705
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399824.01498089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63321400
PAW double counting = 62354.38755647 -60734.07154506
entropy T*S EENTRO = 0.00249051
eigenvalues EBANDS = -2636.54208953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21116231 eV
energy without entropy = -417.21365282 energy(sigma->0) = -417.21199248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.5189426E-04 (-0.4220117E-07)
number of electron 674.0000015 magnetization 0.0012331
augmentation part 200.1728029 magnetization 0.0021141
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.219225 electrons x Angstroem
Tr[quadrupol] -14403.020969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction 15.091276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16652E-03 rms(broyden)= 0.16507E-03
rms(prec ) = 0.18026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
11.6441 4.6585 2.5494 2.5494 2.5522 2.0846 1.5850 1.5850 1.6835 1.1142
1.1142 0.9449 0.9449 0.7993 0.6645 0.6645 0.6588 0.5585 0.4703 0.4703
0.1464 0.1718 0.1680 0.1648 0.1658 0.4117 0.3931 0.3840 0.3566 0.3278
0.3278 0.3124 0.3062 0.2937 0.2704 0.2742 0.2362 0.2428 0.2485 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.74205224
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399824.07164911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63331677
PAW double counting = 62354.39260898 -60734.07667784
entropy T*S EENTRO = 0.00249032
eigenvalues EBANDS = -2637.13027071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21121421 eV
energy without entropy = -417.21370452 energy(sigma->0) = -417.21204431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.4023207E-04 (-0.4149674E-07)
number of electron 674.0000015 magnetization 0.0003629
augmentation part 200.1727588 magnetization 0.0005376
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.219027 electrons x Angstroem
Tr[quadrupol] -14403.056124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction 15.731162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98243E-04 rms(broyden)= 0.95759E-04
rms(prec ) = 0.10132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
11.7105 4.8984 2.9621 2.9621 2.1636 2.1636 1.8539 1.5659 1.5659 1.1585
1.0494 1.0494 0.9607 0.7742 0.7018 0.7018 0.6538 0.5576 0.4766 0.4649
0.4523 0.1473 0.1717 0.1648 0.1659 0.1677 0.4057 0.3853 0.3622 0.3565
0.3363 0.3167 0.3115 0.2979 0.2938 0.2739 0.2700 0.2362 0.2427 0.2483
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.38194090
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399824.16074295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63361570
PAW double counting = 62354.41518910 -60734.09934265
entropy T*S EENTRO = 0.00248853
eigenvalues EBANDS = -2637.68131822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21125444 eV
energy without entropy = -417.21374297 energy(sigma->0) = -417.21208395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.5023598E-04 (-0.2508130E-07)
number of electron 674.0000015 magnetization 0.0008856
augmentation part 200.1727728 magnetization 0.0011560
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.219341 electrons x Angstroem
Tr[quadrupol] -14402.691270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001407 eV
added-field ion interaction 8.554933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29315E-03 rms(broyden)= 0.29232E-03
rms(prec ) = 0.42372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
11.7034 4.8946 3.1709 3.1709 2.1471 2.1471 1.8540 1.5385 1.5385 1.1653
0.9813 0.9813 1.0153 0.9739 0.8027 0.7083 0.6314 0.6314 0.0546 0.5339
0.4837 0.4575 0.4378 0.1721 0.1691 0.1648 0.1673 0.4062 0.3790 0.3598
0.3598 0.3348 0.3116 0.3116 0.2956 0.2934 0.2740 0.2701 0.2363 0.2429
0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20570801
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399824.17230289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63358426
PAW double counting = 62354.39660405 -60734.08079155
entropy T*S EENTRO = 0.00248980
eigenvalues EBANDS = -2630.49351150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21130467 eV
energy without entropy = -417.21379447 energy(sigma->0) = -417.21213461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2249
total energy-change (2. order) :-0.9945979E-05 (-0.3181494E-08)
number of electron 674.0000015 magnetization 0.0008856
augmentation part 200.1727728 magnetization 0.0011560
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.219369 electrons x Angstroem
Tr[quadrupol] -14402.524943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001408 eV
added-field ion interaction 5.283438 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93421240
Ewald energy TEWEN = 349997.34628183
-Hartree energ DENC = -399824.16584519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63359448
PAW double counting = 62354.39856368 -60734.08275024
entropy T*S EENTRO = 0.00248934
eigenvalues EBANDS = -2627.22849422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21131462 eV
energy without entropy = -417.21380396 energy(sigma->0) = -417.21214440
--------------------------------------------------------------------------------------------------------
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 -74.0075 2 -74.0061 3 -74.0083 4 -74.0041 5 -74.0027
6 -73.9867 7 -74.0046 8 -74.0024 9 -73.9879 10 -74.0031
11 -74.0049 12 -74.0040 13 -73.9874 14 -74.0020 15 -74.0024
16 -73.9871 17 -74.5107 18 -74.5033 19 -74.5110 20 -74.4945
21 -74.5090 22 -74.4955 23 -74.5047 24 -74.4746 25 -74.5099
26 -74.5125 27 -74.4966 28 -74.4816 29 -74.5248 30 -74.5195
31 -74.4774 32 -74.5205 33 -74.4763 34 -74.4678 35 -74.4892
36 -74.4798 37 -74.4774 38 -74.4828 39 -74.4834 40 -74.4773
41 -74.4777 42 -74.4869 43 -74.4840 44 -74.4829 45 -74.4813
46 -74.4869 47 -74.4834 48 -74.4750 49 -74.0222 50 -73.9533
51 -74.2912 52 -73.9609 53 -73.9558 54 -73.9755 55 -73.9501
56 -73.9907 57 -73.9545 58 -73.9556 59 -73.9712 60 -73.9850
61 -73.9846 62 -73.9690 63 -73.9917 64 -73.9841 65 -41.5060
66 -41.2760 67 -40.0364 68 -40.8008 69 -78.1657 70 -77.3311
71 -75.7664 72 -76.0414 73 -94.1548
E-fermi : -0.3151 XC(G=0): -5.1494 alpha+bet : -5.3760
Fermi energy: -0.3150890257
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2409 1.00000
2 -22.5835 1.00000
3 -21.6630 1.00000
4 -20.5288 1.00000
5 -10.3731 1.00000
6 -10.1515 1.00000
7 -9.9407 1.00000
8 -9.6741 1.00000
9 -8.5898 1.00000
10 -8.1116 1.00000
11 -8.1062 1.00000
12 -8.1046 1.00000
13 -8.1009 1.00000
14 -8.0946 1.00000
15 -8.0934 1.00000
16 -7.7926 1.00000
17 -7.4606 1.00000
18 -7.4094 1.00000
19 -7.2011 1.00000
20 -7.1707 1.00000
21 -7.1666 1.00000
22 -7.1153 1.00000
23 -7.0276 1.00000
24 -7.0252 1.00000
25 -7.0244 1.00000
26 -7.0196 1.00000
27 -7.0174 1.00000
28 -7.0156 1.00000
29 -7.0143 1.00000
30 -7.0123 1.00000
31 -6.8568 1.00000
32 -6.5658 1.00000
33 -6.5621 1.00000
34 -6.5560 1.00000
35 -6.2803 1.00000
36 -6.2713 1.00000
37 -6.2705 1.00000
38 -6.2643 1.00000
39 -6.2606 1.00000
40 -6.2582 1.00000
41 -6.2565 1.00000
42 -6.2535 1.00000
43 -6.2520 1.00000
44 -6.2513 1.00000
45 -6.2511 1.00000
46 -6.2488 1.00000
47 -6.2482 1.00000
48 -6.2460 1.00000
49 -6.2432 1.00000
50 -6.2005 1.00000
51 -6.1650 1.00000
52 -6.1629 1.00000
53 -6.1543 1.00000
54 -6.1160 1.00000
55 -6.1084 1.00000
56 -6.1030 1.00000
57 -6.1002 1.00000
58 -6.0958 1.00000
59 -6.0918 1.00000
60 -6.0416 1.00000
61 -5.9402 1.00000
62 -5.9040 1.00000
63 -5.9004 1.00000
64 -5.8990 1.00000
65 -5.8937 1.00000
66 -5.8852 1.00000
67 -5.8171 1.00000
68 -5.7803 1.00000
69 -5.7772 1.00000
70 -5.7732 1.00000
71 -5.7713 1.00000
72 -5.7699 1.00000
73 -5.7262 1.00000
74 -5.4356 1.00000
75 -5.4270 1.00000
76 -5.4251 1.00000
77 -5.4238 1.00000
78 -5.4223 1.00000
79 -5.4199 1.00000
80 -5.3664 1.00000
81 -5.3437 1.00000
82 -5.3388 1.00000
83 -5.2813 1.00000
84 -5.2737 1.00000
85 -5.2702 1.00000
86 -5.2699 1.00000
87 -5.2692 1.00000
88 -5.2503 1.00000
89 -5.2344 1.00000
90 -5.2335 1.00000
91 -5.2292 1.00000
92 -5.2262 1.00000
93 -5.2218 1.00000
94 -5.2190 1.00000
95 -4.9594 1.00000
96 -4.8406 1.00000
97 -4.8282 1.00000
98 -4.8256 1.00000
99 -4.8218 1.00000
100 -4.8161 1.00000
101 -4.7906 1.00000
102 -4.7704 1.00000
103 -4.7688 1.00000
104 -4.7629 1.00000
105 -4.7607 1.00000
106 -4.7584 1.00000
107 -4.7573 1.00000
108 -4.7561 1.00000
109 -4.7517 1.00000
110 -4.7516 1.00000
111 -4.7478 1.00000
112 -4.7440 1.00000
113 -4.7066 1.00000
114 -4.6213 1.00000
115 -4.6152 1.00000
116 -4.6114 1.00000
117 -4.6085 1.00000
118 -4.6069 1.00000
119 -4.5441 1.00000
120 -4.3731 1.00000
121 -4.3418 1.00000
122 -4.3320 1.00000
123 -4.3276 1.00000
124 -4.3230 1.00000
125 -4.3204 1.00000
126 -4.3168 1.00000
127 -4.3136 1.00000
128 -4.3114 1.00000
129 -4.2598 1.00000
130 -4.2281 1.00000
131 -4.2226 1.00000
132 -4.2092 1.00000
133 -4.1788 1.00000
134 -4.1735 1.00000
135 -4.1619 1.00000
136 -4.1603 1.00000
137 -4.1568 1.00000
138 -4.1556 1.00000
139 -4.1294 1.00000
140 -4.0220 1.00000
141 -4.0135 1.00000
142 -4.0093 1.00000
143 -4.0056 1.00000
144 -4.0031 1.00000
145 -3.9978 1.00000
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149 -3.8853 1.00000
150 -3.8832 1.00000
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153 -3.7825 1.00000
154 -3.7809 1.00000
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157 -3.7034 1.00000
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160 -3.5508 1.00000
161 -3.5360 1.00000
162 -3.5353 1.00000
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164 -3.5300 1.00000
165 -3.5211 1.00000
166 -3.4601 1.00000
167 -3.4484 1.00000
168 -3.4425 1.00000
169 -3.4399 1.00000
170 -3.4291 1.00000
171 -3.4238 1.00000
172 -3.4199 1.00000
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175 -3.3699 1.00000
176 -3.3583 1.00000
177 -3.3489 1.00000
178 -3.3440 1.00000
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180 -3.3409 1.00000
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183 -3.3348 1.00000
184 -3.3323 1.00000
185 -3.3306 1.00000
186 -3.3279 1.00000
187 -3.3239 1.00000
188 -3.3234 1.00000
189 -3.3174 1.00000
190 -3.3160 1.00000
191 -3.3133 1.00000
192 -3.3116 1.00000
193 -3.2989 1.00000
194 -3.2276 1.00000
195 -3.1997 1.00000
196 -3.1992 1.00000
197 -3.1911 1.00000
198 -3.1866 1.00000
199 -3.1853 1.00000
200 -3.1786 1.00000
201 -3.1391 1.00000
202 -3.1382 1.00000
203 -3.1293 1.00000
204 -3.1219 1.00000
205 -3.1167 1.00000
206 -3.0922 1.00000
207 -3.0832 1.00000
208 -3.0419 1.00000
209 -3.0385 1.00000
210 -3.0358 1.00000
211 -3.0162 1.00000
212 -3.0135 1.00000
213 -3.0097 1.00000
214 -2.9931 1.00000
215 -2.9707 1.00000
216 -2.9191 1.00000
217 -2.7185 1.00000
218 -2.6373 1.00000
219 -2.6327 1.00000
220 -2.6317 1.00000
221 -2.6305 1.00000
222 -2.6278 1.00000
223 -2.6226 1.00000
224 -2.5578 1.00000
225 -2.5559 1.00000
226 -2.5535 1.00000
227 -2.5500 1.00000
228 -2.5495 1.00000
229 -2.5457 1.00000
230 -2.5292 1.00000
231 -2.5255 1.00000
232 -2.5205 1.00000
233 -2.4471 1.00000
234 -2.4378 1.00000
235 -2.4124 1.00000
236 -2.3713 1.00000
237 -2.3670 1.00000
238 -2.3609 1.00000
239 -2.3594 1.00000
240 -2.3570 1.00000
241 -2.3477 1.00000
242 -2.2770 1.00000
243 -2.2598 1.00000
244 -2.2555 1.00000
245 -2.2509 1.00000
246 -2.2487 1.00000
247 -2.1546 1.00000
248 -1.9950 1.00000
249 -1.9870 1.00000
250 -1.9839 1.00000
251 -1.9656 1.00000
252 -1.9649 1.00000
253 -1.9632 1.00000
254 -1.9147 1.00000
255 -1.9007 1.00000
256 -1.8949 1.00000
257 -1.8842 1.00000
258 -1.8724 1.00000
259 -1.8682 1.00000
260 -1.8665 1.00000
261 -1.8652 1.00000
262 -1.8352 1.00000
263 -1.8342 1.00000
264 -1.8316 1.00000
265 -1.8294 1.00000
266 -1.8282 1.00000
267 -1.8229 1.00000
268 -1.6903 1.00000
269 -1.6871 1.00000
270 -1.6788 1.00000
271 -1.6783 1.00000
272 -1.6646 1.00000
273 -1.6479 1.00000
274 -1.6458 1.00000
275 -1.6026 1.00000
276 -1.5911 1.00000
277 -1.5864 1.00000
278 -1.5828 1.00000
279 -1.5632 1.00000
280 -1.5435 1.00000
281 -1.5420 1.00000
282 -1.5334 1.00000
283 -1.5298 1.00000
284 -1.5277 1.00000
285 -1.5255 1.00000
286 -1.5205 1.00000
287 -1.4147 1.00000
288 -1.3969 1.00000
289 -1.3965 1.00000
290 -1.3835 1.00000
291 -1.3809 1.00000
292 -1.3772 1.00000
293 -1.3749 1.00000
294 -1.3460 1.00000
295 -1.2796 1.00000
296 -1.2752 1.00000
297 -1.2631 1.00000
298 -1.0884 1.00000
299 -1.0832 1.00000
300 -1.0566 1.00000
301 -0.8864 1.00000
302 -0.8774 1.00000
303 -0.8563 1.00000
304 -0.8501 1.00000
305 -0.8474 1.00000
306 -0.8439 1.00000
307 -0.8023 1.00000
308 -0.8000 1.00000
309 -0.7669 1.00000
310 -0.6625 1.00000
311 -0.6557 1.00000
312 -0.6522 1.00000
313 -0.6467 1.00000
314 -0.6440 1.00000
315 -0.5794 1.00000
316 -0.5513 1.00000
317 -0.5421 1.00000
318 -0.4785 1.00002
319 -0.4540 1.00031
320 -0.4518 1.00038
321 -0.4443 1.00079
322 -0.3474 0.93960
323 -0.3374 0.83880
324 -0.2926 0.15928
325 -0.2898 0.12624
326 -0.2757 0.01315
327 -0.2742 0.00577
328 -0.2727 -0.00120
329 -0.2704 -0.01031
330 -0.2701 -0.01143
331 -0.2668 -0.02128
332 -0.2643 -0.02676
333 -0.2635 -0.02809
334 -0.2623 -0.03002
335 -0.2439 -0.03090
336 -0.2266 -0.01565
337 -0.2238 -0.01342
338 -0.2212 -0.01161
339 -0.0742 -0.00000
340 -0.0706 -0.00000
341 -0.0579 -0.00000
342 -0.0499 -0.00000
343 -0.0477 -0.00000
344 -0.0447 -0.00000
345 -0.0410 -0.00000
346 -0.0408 -0.00000
347 -0.0225 -0.00000
348 -0.0210 -0.00000
349 -0.0169 -0.00000
350 -0.0130 -0.00000
351 -0.0106 -0.00000
352 -0.0079 -0.00000
353 0.1247 -0.00000
354 0.2464 -0.00000
355 0.2488 -0.00000
356 0.2530 -0.00000
357 0.2743 -0.00000
358 0.2762 -0.00000
359 0.2867 -0.00000
360 0.3886 -0.00000
361 0.6224 -0.00000
362 0.6266 -0.00000
363 0.6797 -0.00000
364 1.7367 0.00000
365 1.7378 0.00000
366 1.7395 0.00000
367 1.7419 0.00000
368 1.7430 0.00000
369 1.7437 0.00000
370 1.9602 0.00000
371 2.0232 0.00000
372 2.0525 0.00000
373 2.0610 0.00000
374 2.0746 0.00000
375 2.0780 0.00000
376 2.0869 0.00000
377 2.0920 0.00000
378 2.2139 0.00000
379 2.2560 0.00000
380 2.2598 0.00000
381 2.2692 0.00000
382 2.2759 0.00000
383 2.2817 0.00000
384 2.3108 0.00000
385 2.4080 0.00000
386 2.4106 0.00000
387 2.4460 0.00000
388 2.5213 0.00000
389 2.7555 0.00000
390 2.7620 0.00000
391 2.7677 0.00000
392 3.3621 0.00000
393 3.3868 0.00000
394 3.3915 0.00000
395 3.3988 0.00000
396 3.4144 0.00000
397 3.4999 0.00000
398 4.0999 0.00000
399 4.1886 0.00000
400 4.2688 0.00000
401 4.3700 0.00000
402 4.3953 0.00000
403 4.4626 0.00000
404 4.6630 0.00000
405 5.1475 0.00000
406 5.2097 0.00000
407 5.2140 0.00000
408 5.2333 0.00000
409 5.2634 0.00000
410 5.2721 0.00000
411 5.3001 0.00000
412 5.3606 0.00000
413 5.4731 0.00000
414 5.6141 0.00000
415 5.6429 0.00000
416 5.6960 0.00000
417 5.7472 0.00000
418 5.7779 0.00000
419 5.7980 0.00000
420 5.9176 0.00000
421 5.9524 0.00000
422 6.0481 0.00000
423 6.0915 0.00000
424 6.2133 0.00000
425 6.2545 0.00000
426 6.3014 0.00000
427 6.3257 0.00000
428 6.3733 0.00000
429 6.4007 0.00000
430 6.5730 0.00000
431 6.6950 0.00000
432 6.7873 0.00000
433 6.8007 0.00000
434 6.8484 0.00000
435 6.8761 0.00000
436 6.9332 0.00000
437 7.0280 0.00000
438 7.0564 0.00000
439 7.0641 0.00000
440 7.0685 0.00000
441 7.0867 0.00000
442 7.1673 0.00000
443 7.2379 0.00000
444 7.2724 0.00000
445 7.3273 0.00000
446 7.3630 0.00000
447 7.4099 0.00000
448 7.4604 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2408 1.00000
2 -22.5834 1.00000
3 -21.6628 1.00000
4 -20.5287 1.00000
5 -10.3727 1.00000
6 -10.1514 1.00000
7 -9.6993 1.00000
8 -9.6720 1.00000
9 -9.0177 1.00000
10 -8.4099 1.00000
11 -8.4069 1.00000
12 -8.3504 1.00000
13 -7.8103 1.00000
14 -7.6949 1.00000
15 -7.5188 1.00000
16 -7.5161 1.00000
17 -7.3875 1.00000
18 -7.2256 1.00000
19 -7.2116 1.00000
20 -7.1819 1.00000
21 -7.1801 1.00000
22 -7.1761 1.00000
23 -7.0241 1.00000
24 -6.9997 1.00000
25 -6.9509 1.00000
26 -6.9265 1.00000
27 -6.8408 1.00000
28 -6.8370 1.00000
29 -6.7999 1.00000
30 -6.7760 1.00000
31 -6.7687 1.00000
32 -6.6782 1.00000
33 -6.6674 1.00000
34 -6.6332 1.00000
35 -6.5592 1.00000
36 -6.5547 1.00000
37 -6.5414 1.00000
38 -6.4514 1.00000
39 -6.4389 1.00000
40 -6.4355 1.00000
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42 -6.4116 1.00000
43 -6.3158 1.00000
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48 -6.1974 1.00000
49 -6.1819 1.00000
50 -6.1313 1.00000
51 -6.1277 1.00000
52 -6.1039 1.00000
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54 -6.0882 1.00000
55 -6.0879 1.00000
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58 -6.0461 1.00000
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60 -6.0314 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67336
E6 (eV) : -19.9049
E8 (eV) : -17.7684
% 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 385582.66127384805.44878************ -211.25970 353.28988 159.21692
Hartree395720.21202395119.39802************ -79.08374 230.11559 188.82622
E(xc) -2991.79090 -2992.54900 -3011.14006 -0.52223 0.45388 -0.17995
Local ************************799230.70156 261.53238 -575.03518 -359.24082
n-local 311.91040 310.96948 249.21619 -0.65264 0.84963 -1.00798
augment 3336.24955 3337.47712 3449.04356 1.35632 -0.90805 0.66421
Kinetic 9859.04451 9865.92164 10170.85078 28.22811 -8.02299 12.23617
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64309 -39.57847 -26.56878 -0.00050 -0.01915 -0.03439
-------------------------------------------------------------------------------------
Total -62.45827 -61.89829 9.19242 -0.40200 0.72361 0.48037
in kB -32.35694 -32.06684 4.76220 -0.20826 0.37487 0.24886
external pressure = -19.89 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 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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0.174E+01 0.121E+01 -.783E+03 -.178E+01 -.117E+01 0.782E+03 0.348E-01 -.346E-01 0.512E+00 0.146E-03 -.725E-04 0.118E-01
0.104E+01 -.127E+02 -.774E+03 -.110E+01 0.127E+02 0.773E+03 0.622E-01 -.127E-01 0.537E+00 -.411E-04 0.488E-03 0.118E-01
-.396E+01 0.397E+01 -.791E+03 0.395E+01 -.398E+01 0.791E+03 0.139E-01 0.102E-01 0.368E+00 -.762E-04 -.106E-03 0.120E-01
-.379E+02 0.204E+02 -.243E+04 0.384E+02 -.204E+02 0.243E+04 -.506E+00 0.651E-01 0.763E+00 0.504E-03 -.241E-03 0.415E-02
0.446E+01 0.773E+02 -.256E+04 -.426E+01 -.777E+02 0.256E+04 -.206E+00 0.360E+00 0.975E+00 0.117E-03 -.787E-03 0.377E-02
0.581E+02 0.191E+02 -.244E+04 -.582E+02 -.193E+02 0.244E+04 0.113E+00 0.109E+00 0.197E+01 -.291E-03 -.195E-03 0.367E-02
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.135E-02 0.213E-01 0.695E+00 0.290E-04 -.339E-03 0.367E-02
0.104E+02 -.810E+02 -.253E+04 -.102E+02 0.814E+02 0.253E+04 -.191E+00 -.413E+00 0.807E+00 0.284E-04 0.493E-03 0.402E-02
0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.165E-01 0.142E-01 0.925E+00 -.316E-03 0.225E-03 0.365E-02
0.421E+02 -.471E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.144E+00 -.252E+00 0.731E+00 -.591E-03 0.508E-03 0.371E-02
0.150E+01 0.116E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.740E-02 0.232E-01 0.941E+00 -.163E-03 -.684E-04 0.347E-02
0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.407E+02 0.260E+04 0.206E+00 0.380E+00 0.120E+01 -.105E-03 -.449E-03 0.369E-02
0.354E+02 0.670E+01 -.260E+04 -.358E+02 -.669E+01 0.259E+04 0.395E+00 -.190E-01 0.106E+01 -.419E-03 0.914E-04 0.368E-02
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.270E-02 -.565E-02 0.973E+00 -.356E-04 -.345E-04 0.364E-02
-.519E+02 0.990E+01 -.258E+04 0.519E+02 -.989E+01 0.258E+04 -.612E-01 -.715E-02 0.826E+00 0.223E-03 0.514E-04 0.367E-02
-.551E+01 0.257E+01 -.263E+04 0.551E+01 -.264E+01 0.263E+04 -.253E-02 0.685E-01 0.982E+00 0.279E-03 -.424E-04 0.342E-02
-.432E+02 -.550E+02 -.257E+04 0.432E+02 0.550E+02 0.257E+04 -.612E-02 0.227E-01 0.570E+00 0.529E-03 0.249E-03 0.364E-02
-.781E+00 -.311E+02 -.262E+04 0.808E+00 0.311E+02 0.262E+04 -.257E-01 0.285E-01 0.950E+00 0.202E-03 0.265E-03 0.365E-02
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.375E-01 -.925E-03 0.977E+00 0.377E-04 0.285E-03 0.337E-02
-.443E+02 0.916E+02 -.268E+03 0.481E+02 -.990E+02 0.266E+03 -.365E+01 0.717E+01 0.181E+01 -.231E-05 0.181E-04 -.312E-03
-.449E+02 -.646E+02 -.244E+03 0.486E+02 0.705E+02 0.239E+03 -.355E+01 -.555E+01 0.469E+01 0.315E-05 -.195E-04 -.275E-03
-.356E+02 0.811E+00 -.314E+03 0.420E+02 -.423E+00 0.316E+03 -.680E+01 -.391E+00 -.192E+01 -.162E-04 -.407E-05 -.286E-03
0.559E+02 -.769E+02 -.326E+03 -.598E+02 0.840E+02 0.328E+03 0.383E+01 -.713E+01 -.169E+01 0.177E-04 -.350E-04 -.299E-03
0.887E+01 0.320E+02 -.167E+04 -.376E+02 -.254E+02 0.169E+04 0.281E+02 -.665E+01 -.268E+02 0.236E-04 -.189E-04 -.200E-02
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.561E+01 0.931E-05 0.215E-04 -.166E-02
-.329E+03 0.388E+02 -.145E+04 0.379E+03 -.434E+02 0.144E+04 -.492E+02 0.522E+01 0.586E+01 -.167E-03 -.418E-05 -.226E-02
0.140E+03 -.239E+03 -.144E+04 -.164E+03 0.280E+03 0.146E+04 0.235E+02 -.390E+02 -.224E+02 0.287E-04 -.132E-03 -.226E-02
0.944E+02 0.152E+03 -.145E+04 -.100E+03 -.162E+03 0.146E+04 0.558E+01 0.777E+01 -.227E+01 -.638E-06 0.494E-04 -.216E-02
-----------------------------------------------------------------------------------------------
-.142E+02 0.116E+01 0.370E+02 -.639E-12 -.284E-12 -.432E-11 0.142E+02 -.116E+01 -.375E+02 -.897E-04 -.995E-04 0.495E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08686 6.40113 29.05013 -0.007293 0.006982 -0.206682
9.70106 8.80140 29.05010 -0.001640 -0.003385 -0.208896
8.31527 6.40113 29.05015 0.004668 0.006906 -0.204510
6.92933 8.80148 29.04978 -0.002103 0.003909 -0.238256
12.47268 4.00063 29.05019 -0.011669 -0.003652 -0.201066
11.08668 1.60020 29.04976 -0.023979 -0.007451 -0.240012
9.70105 4.00065 29.04980 -0.002530 -0.001614 -0.236405
2.77165 1.60027 29.05016 -0.010369 -0.001345 -0.203651
15.24450 8.80171 29.04984 -0.002819 0.024412 -0.232323
13.85861 6.40124 29.05018 -0.005298 0.016946 -0.202028
12.47281 8.80149 29.04982 0.000035 0.004874 -0.234231
5.54351 6.40121 29.05019 0.001355 0.014505 -0.200312
8.31542 1.60020 29.04978 0.018500 -0.007783 -0.238164
6.92948 4.00066 29.05018 0.011043 -0.000874 -0.201460
5.54359 1.60021 29.05018 0.009119 -0.006836 -0.201842
4.15760 4.00069 29.04997 -0.002806 0.002344 -0.221358
12.47267 7.20085 2.26510 -0.006965 -0.026730 0.183032
11.08705 4.80086 2.26503 0.014954 0.009019 0.176261
9.70105 7.20104 2.26562 0.002639 -0.009886 0.230427
2.77226 4.80025 2.26647 0.049678 -0.046337 0.306962
11.08668 9.60145 2.26504 -0.018655 -0.007586 0.177827
4.15734 2.40093 2.26626 -0.021656 0.049348 0.287109
8.31539 9.60153 2.26491 0.020428 -0.000296 0.165761
1.38683 2.40084 2.26576 0.088596 0.042137 0.242389
8.31525 4.80094 2.26490 0.007832 0.015428 0.165179
6.92948 7.20111 2.26496 0.016373 -0.003733 0.171185
5.54281 4.80038 2.26598 -0.056498 -0.035043 0.262763
4.15755 7.20028 2.26535 -0.002082 -0.078950 0.205788
9.70127 2.40003 2.26498 0.022163 -0.031317 0.172097
8.31536 0.00013 2.26499 0.017942 0.012083 0.173184
6.92859 2.40062 2.26528 -0.064615 0.022306 0.199673
11.08686 0.00017 2.26484 -0.002517 0.015710 0.160021
5.53371 3.19804 4.53565 -0.001170 0.005087 0.009211
4.15976 5.58853 4.54151 0.001813 -0.003959 0.017798
2.78477 3.20185 4.54999 0.002190 0.002178 0.012591
12.47329 5.59678 4.52341 0.003948 -0.004483 0.028296
6.93544 0.79632 4.51675 -0.000844 0.006035 0.030421
11.09128 7.99604 4.52103 0.006076 0.006625 0.021323
4.15892 0.79089 4.52091 0.001024 0.010048 0.030618
13.86384 7.99712 4.51583 0.001860 0.000171 0.030851
9.70259 5.59318 4.52447 0.001244 -0.008816 0.020028
8.32183 3.18912 4.51051 -0.004208 -0.001786 0.029760
6.93395 5.60020 4.51717 -0.005947 -0.008300 0.027954
11.09187 3.19305 4.51655 -0.000949 -0.002708 0.032912
8.31575 7.99584 4.52242 -0.007563 0.006162 0.022125
1.38578 0.79727 4.51603 -0.001434 0.004718 0.027555
5.54196 7.99999 4.51354 -0.003462 -0.000682 0.032586
9.70360 0.79449 4.52726 0.002020 0.005312 0.021964
6.95735 3.98595 6.78110 -0.009753 0.014280 0.040461
5.55654 1.56504 6.81343 -0.008075 0.016983 0.003382
4.15942 3.98152 6.88498 0.007303 -0.004039 -0.135523
8.32288 1.58478 6.83380 0.001342 0.004546 -0.009356
5.55907 6.40884 6.81144 -0.005108 -0.025666 0.012249
15.24828 8.79106 6.82700 0.003473 0.008019 -0.019534
13.85109 6.40495 6.81998 0.007193 -0.012938 -0.007782
12.47869 8.78770 6.82422 -0.003713 -0.000626 -0.020821
2.76605 1.56619 6.81616 0.009283 0.016567 -0.000236
12.45442 3.99076 6.82022 0.017323 -0.001955 -0.008420
11.08918 1.58737 6.82661 -0.007663 -0.004487 -0.013631
9.70847 3.98794 6.82890 -0.008436 0.003340 -0.015195
9.70519 8.78234 6.82540 -0.004594 0.001043 -0.018849
8.32334 6.39097 6.83742 -0.007601 -0.008962 0.004773
6.93281 8.78816 6.82352 0.001609 -0.002224 -0.021422
11.08687 6.39077 6.82793 -0.001641 -0.000771 -0.019166
7.22153 3.38726 9.60736 0.158589 -0.211141 -0.027851
7.21783 4.89121 9.25117 0.228174 0.338930 -0.498879
5.18380 4.14096 9.39064 -0.342285 -0.001133 -0.136839
3.78738 4.90845 9.32073 -0.024252 0.004873 0.039636
6.77693 4.23167 9.82996 -0.630582 -0.051024 -1.869076
4.21560 4.05286 9.11698 0.039620 -0.007149 0.114252
8.47362 4.46502 11.73436 1.006949 0.614744 0.107314
6.44240 5.70197 12.50407 -0.279267 1.850717 0.138275
7.04787 4.55717 11.91017 -0.184315 -2.531623 2.157785
-----------------------------------------------------------------------------------
total drift: 0.000166 0.000373 0.003243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8846757740 eV
energy without entropy= -454.8871651130 energy(sigma->0) = -454.88550555
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.204 7.798
2 0.376 0.217 7.204 7.798
3 0.377 0.217 7.204 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 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 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
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 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 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 0.274 7.198 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
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 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.617 0.353 2.120
66 1.149 0.635 0.351 2.136
67 1.130 0.704 0.330 2.164
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.782
72 0.155 0.627 0.000 0.782
73 0.524 0.698 0.125 1.347
--------------------------------------------------
tot 29.45 21.54 462.37 513.36
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): 5889.542
User time (sec): 4539.385
System time (sec): 1350.157
Elapsed time (sec): 5895.007
Maximum memory used (kb): 221276.
Average memory used (kb): N/A
Minor page faults: 134499
Major page faults: 0
Voluntary context switches: 2672