iterations/neb3_max1_image04_iter6_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 18:35:52
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 10 2.77 11 2.77 7 2.77 5 2.77 17 2.77 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 15 2.77 11 2.77 8 2.77 23 2.77 21 2.77
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.77 26 2.77
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 23 2.78 32 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 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 13 2.77 6 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- 6 2.77 13 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 13 2.77 9 2.77 1 2.77 2 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 2.77 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 29 2.78 30 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 2.77 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 12 2.77 5 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 30 2.77
20 2.77 1 2.77 10 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 1 2.78 5 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 2.77 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 20 2.77 24 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.77 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 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.77 14 2.77 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 2.77 12 2.77 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 9 2.78 6 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 22 2.78 46 2.78 20 2.79
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 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 26 2.77 43 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 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 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- 66 0.98 65 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 0.595 0.431-
73 0.398 0.474 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)
0.666671370 0.666682130 0.999926240
0.416678660 0.916674530 0.999925800
0.416679740 0.666681440 0.999927730
0.166677080 0.916678670 0.999917760
0.916668640 0.416671990 0.999924350
0.916660650 0.166664650 0.999914980
0.666676480 0.416676470 0.999917590
0.166671610 0.166671390 0.999924090
0.916664460 0.916703090 0.999918490
0.916665390 0.666696730 0.999925260
0.666677020 0.916680740 0.999917630
0.166673220 0.666692510 0.999927460
0.666702330 0.166666670 0.999916300
0.416692020 0.416675000 0.999926790
0.416694350 0.166668040 0.999925180
0.166677370 0.416679070 0.999918280
0.750013920 0.749979190 0.077966750
0.750013890 0.500019730 0.077964690
0.500015560 0.749996190 0.077982430
0.000081590 0.499955720 0.078007830
0.499995490 0.999998810 0.077964710
0.249960000 0.250063480 0.078000700
0.250027800 0.000004610 0.077961260
0.000064600 0.250049650 0.077985480
0.500005730 0.500026820 0.077962070
0.250028240 0.750001110 0.077963460
0.249972490 0.499967750 0.077995360
0.000048750 0.749922580 0.077975900
0.750045500 0.249968600 0.077962990
0.750020600 0.000020970 0.077964090
0.499939170 0.250030150 0.077973340
0.999992740 0.000022780 0.077960560
0.332593510 0.333082680 0.156106370
0.084187110 0.582041140 0.156308490
0.084451310 0.333477920 0.156594100
0.833609180 0.582909690 0.155684110
0.584097080 0.082940120 0.155457440
0.584011490 0.832790860 0.155605040
0.333945300 0.082378150 0.155597410
0.834033000 0.832902210 0.155427210
0.583884750 0.582538220 0.155724240
0.584537590 0.332152950 0.155244870
0.333797870 0.583262350 0.155473780
0.834180860 0.332561790 0.155449370
0.333681830 0.832770010 0.155653710
0.083485100 0.083039600 0.155432060
0.083278610 0.833200860 0.155349940
0.833868820 0.082749560 0.155821050
0.419976380 0.415143760 0.233422970
0.419700370 0.162996360 0.234516320
0.167850920 0.414673720 0.236977790
0.668184090 0.165056070 0.235219270
0.167685140 0.667482460 0.234452850
0.917562030 0.915589170 0.234986990
0.915797100 0.667076430 0.234744690
0.667931220 0.915239680 0.234890400
0.167942990 0.163117190 0.234607620
0.915539960 0.415641160 0.234749280
0.917558770 0.165327480 0.234971320
0.668014610 0.415345320 0.235050770
0.418049180 0.914682900 0.234930820
0.417940410 0.665623780 0.235343800
0.167684050 0.915290080 0.234867490
0.667212060 0.665602260 0.235018280
0.474841340 0.352669370 0.330769140
0.396179310 0.509333170 0.318456110
0.251866980 0.431199560 0.323252820
0.086013280 0.511001510 0.320829640
0.390811220 0.440775670 0.338351010
0.169328360 0.421978760 0.313808740
0.531785480 0.465104030 0.403850580
0.283544280 0.594537400 0.430610040
0.398464810 0.474142770 0.409827910
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)
0.66667137 0.66668213 0.99992624
0.41667866 0.91667453 0.99992580
0.41667974 0.66668144 0.99992773
0.16667708 0.91667867 0.99991776
0.91666864 0.41667199 0.99992435
0.91666065 0.16666465 0.99991498
0.66667648 0.41667647 0.99991759
0.16667161 0.16667139 0.99992409
0.91666446 0.91670309 0.99991849
0.91666539 0.66669673 0.99992526
0.66667702 0.91668074 0.99991763
0.16667322 0.66669251 0.99992746
0.66670233 0.16666667 0.99991630
0.41669202 0.41667500 0.99992679
0.41669435 0.16666804 0.99992518
0.16667737 0.41667907 0.99991828
0.75001392 0.74997919 0.07796675
0.75001389 0.50001973 0.07796469
0.50001556 0.74999619 0.07798243
0.00008159 0.49995572 0.07800783
0.49999549 0.99999881 0.07796471
0.24996000 0.25006348 0.07800070
0.25002780 0.00000461 0.07796126
0.00006460 0.25004965 0.07798548
0.50000573 0.50002682 0.07796207
0.25002824 0.75000111 0.07796346
0.24997249 0.49996775 0.07799536
0.00004875 0.74992258 0.07797590
0.75004550 0.24996860 0.07796299
0.75002060 0.00002097 0.07796409
0.49993917 0.25003015 0.07797334
0.99999274 0.00002278 0.07796056
0.33259351 0.33308268 0.15610637
0.08418711 0.58204114 0.15630849
0.08445131 0.33347792 0.15659410
0.83360918 0.58290969 0.15568411
0.58409708 0.08294012 0.15545744
0.58401149 0.83279086 0.15560504
0.33394530 0.08237815 0.15559741
0.83403300 0.83290221 0.15542721
0.58388475 0.58253822 0.15572424
0.58453759 0.33215295 0.15524487
0.33379787 0.58326235 0.15547378
0.83418086 0.33256179 0.15544937
0.33368183 0.83277001 0.15565371
0.08348510 0.08303960 0.15543206
0.08327861 0.83320086 0.15534994
0.83386882 0.08274956 0.15582105
0.41997638 0.41514376 0.23342297
0.41970037 0.16299636 0.23451632
0.16785092 0.41467372 0.23697779
0.66818409 0.16505607 0.23521927
0.16768514 0.66748246 0.23445285
0.91756203 0.91558917 0.23498699
0.91579710 0.66707643 0.23474469
0.66793122 0.91523968 0.23489040
0.16794299 0.16311719 0.23460762
0.91553996 0.41564116 0.23474928
0.91755877 0.16532748 0.23497132
0.66801461 0.41534532 0.23505077
0.41804918 0.91468290 0.23493082
0.41794041 0.66562378 0.23534380
0.16768405 0.91529008 0.23486749
0.66721206 0.66560226 0.23501828
0.47484134 0.35266937 0.33076914
0.39617931 0.50933317 0.31845611
0.25186698 0.43119956 0.32325282
0.08601328 0.51100151 0.32082964
0.39081122 0.44077567 0.33835101
0.16932836 0.42197876 0.31380874
0.53178548 0.46510403 0.40385058
0.28354428 0.59453740 0.43061004
0.39846481 0.47414277 0.40982791
position of ions in cartesian coordinates (Angst):
11.08703785 6.40117317 29.05026710
9.70121405 8.80148445 29.05025432
8.31540183 6.40116654 29.05031039
6.92949448 8.80152420 29.05002074
12.47281387 4.00069155 29.05021220
11.08682210 1.60023681 29.04993997
9.70120063 4.00073456 29.05001580
2.77180599 1.60030152 29.05020464
15.24466493 8.80175867 29.05004195
13.85877748 6.40131335 29.05023863
12.47295529 8.80154408 29.05001696
5.54366591 6.40127283 29.05030255
8.31557041 1.60025621 29.04997832
6.92963978 4.00072045 29.05028308
5.54376453 1.60026936 29.05023631
4.15777492 4.00075952 29.05003585
12.47280146 7.20095297 2.26512199
11.08716336 4.80095796 2.26506214
9.70118888 7.20111620 2.26557753
2.77238411 4.80034336 2.26631546
11.08684339 9.60152561 2.26506272
4.15749592 2.40099377 2.26610832
2.77205877 0.00004426 2.26496249
1.38685394 2.40086098 2.26566614
8.31538719 4.80102603 2.26498602
6.92963174 7.20116344 2.26502641
5.54296622 4.80045887 2.26595318
4.15769880 7.20040943 2.26538782
9.70136788 2.40008277 2.26501275
8.31551963 0.00020134 2.26504471
6.92880521 2.40067375 2.26531344
11.08694578 0.00021872 2.26494215
5.53385816 3.19810569 4.53526627
4.15989002 5.58848956 4.54113834
2.78492140 3.20190060 4.54943600
12.47347232 5.59682898 4.52299860
6.93560032 0.79635263 4.51641329
11.09141147 7.99607229 4.52070142
4.15907730 0.79095686 4.52047975
13.86399221 7.99714142 4.51553503
9.70274332 5.59326230 4.52416447
8.32198307 3.18917885 4.51023762
6.93406927 5.60021506 4.51688800
11.09201942 3.19310434 4.51617883
8.31591598 7.99587210 4.52211540
1.38591682 0.79730780 4.51567594
5.54210892 8.00000892 4.51329015
9.70373826 0.79452297 4.52697703
6.95756480 3.98601819 6.78149983
5.55673820 1.56501559 6.81326428
4.15966939 3.98150508 6.88477592
8.32307025 1.58479197 6.83368667
5.55926401 6.40885756 6.81142033
15.24844124 8.79106333 6.82693838
13.85125569 6.40495905 6.81989898
12.47887203 8.78770769 6.82413221
2.76619912 1.56617574 6.81591677
12.45458596 3.99079399 6.82003233
11.08936694 1.58739792 6.82648313
9.70865718 3.98795347 6.82879134
9.70536836 8.78236174 6.82530651
8.32351566 6.39101138 6.83730457
6.93296108 8.78819161 6.82346662
11.08704622 6.39080475 6.82784743
7.21952346 3.38616802 9.60964067
7.21586334 4.89038130 9.25191748
5.18275721 4.14017855 9.39127346
3.78633195 4.90639993 9.32087424
6.77630279 4.23212392 9.82991227
4.21654475 4.05164469 9.11690018
8.47413336 4.46571357 11.73283263
6.43941542 5.70847287 12.51025944
7.04612623 4.55249937 11.90648847
--------------------------------------------------------------------------------------------------------
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) : 0.4223673E+04 (-0.2538777E+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] -14406.062654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793148
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400481.99286868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50854713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00092248
eigenvalues EBANDS = 2457.61693468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.67272687 eV
energy without entropy = 4223.67180439 energy(sigma->0) = 4223.67241937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4327893E+04 (-0.3929376E+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] -14406.062654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793148
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400481.99286868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50854713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00162497
eigenvalues EBANDS = -1870.27307675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.21983202 eV
energy without entropy = -104.21820705 energy(sigma->0) = -104.21929036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3218529E+03 (-0.3013222E+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] -14406.062654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793148
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400481.99286868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50854713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01389499
eigenvalues EBANDS = -2192.14150108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.07273639 eV
energy without entropy = -426.08663138 energy(sigma->0) = -426.07736805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8467908E+01 (-0.8353125E+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] -14406.062654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793148
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400481.99286868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50854713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01261116
eigenvalues EBANDS = -2200.60812562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54064476 eV
energy without entropy = -434.55325592 energy(sigma->0) = -434.54484848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2865627E+00 (-0.2858060E+00)
number of electron 674.0000014 magnetization 69.8397630
augmentation part 188.6017831 magnetization 54.1420457
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.062654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10173E+02 rms(broyden)= 0.10172E+02
rms(prec ) = 0.10240E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793148
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400481.99286868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50854713
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01250570
eigenvalues EBANDS = -2200.89458285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82720745 eV
energy without entropy = -434.83971315 energy(sigma->0) = -434.83137602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.5239802E+02 (-0.1082633E+02)
number of electron 674.0000016 magnetization 66.7587313
augmentation part 198.9886084 magnetization 49.2532757
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.518154 electrons x Angstroem
Tr[quadrupol] -14394.473981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007855 eV
added-field ion interaction 9.388787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70333E+01 rms(broyden)= 0.70329E+01
rms(prec ) = 0.74066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03311514
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399703.98207857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.09332222
PAW double counting = 52249.60302007 -50541.41178188
entropy T*S EENTRO = 0.00578773
eigenvalues EBANDS = -2852.80991296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42919218 eV
energy without entropy = -382.43497991 energy(sigma->0) = -382.43112142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.3526706E+03 (-0.3656470E+02)
number of electron 674.0000014 magnetization 65.0855817
augmentation part 183.3484042 magnetization 45.6194374
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.751862 electrons x Angstroem
Tr[quadrupol] -14411.707880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.967889 eV
added-field ion interaction -121.383351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13903E+02 rms(broyden)= 0.13903E+02
rms(prec ) = 0.18297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.1688 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.30094308
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400516.01517911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.15731421
PAW double counting = 56878.73636231 -55210.13640707
entropy T*S EENTRO = 0.00158177
eigenvalues EBANDS = -2210.18376287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -735.09981160 eV
energy without entropy = -735.10139337 energy(sigma->0) = -735.10033886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.2268160E+03 (-0.1187001E+02)
number of electron 674.0000016 magnetization 62.6712761
augmentation part 197.0582863 magnetization 49.3490174
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.108962 electrons x Angstroem
Tr[quadrupol] -14408.322447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.282774 eV
added-field ion interaction 84.161419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91571E+01 rms(broyden)= 0.91567E+01
rms(prec ) = 0.10607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
1.4876 0.3685 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.53082779
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400146.48727947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.57249223
PAW double counting = 59051.61714134 -57409.44698204
entropy T*S EENTRO = -0.02069028
eigenvalues EBANDS = -2533.08864512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.28379948 eV
energy without entropy = -508.26310921 energy(sigma->0) = -508.27690272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) : 0.1073669E+03 (-0.6581296E+01)
number of electron 674.0000015 magnetization 60.5741685
augmentation part 201.7278368 magnetization 47.9675277
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.568661 electrons x Angstroem
Tr[quadrupol] -14387.129953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009461 eV
added-field ion interaction 10.303954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49872E+01 rms(broyden)= 0.49869E+01
rms(prec ) = 0.61706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.7437 0.4905 0.4905 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94667615
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399546.02065114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.50211245
PAW double counting = 61427.07569375 -59810.31186907
entropy T*S EENTRO = 0.01703329
eigenvalues EBANDS = -2930.16525122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.91691972 eV
energy without entropy = -400.93395301 energy(sigma->0) = -400.92259748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.9309935E+01 (-0.4008736E+01)
number of electron 674.0000015 magnetization 58.9993447
augmentation part 200.4006210 magnetization 43.9798229
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.381802 electrons x Angstroem
Tr[quadrupol] -14402.536577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055860 eV
added-field ion interaction -33.283399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43699E+01 rms(broyden)= 0.43694E+01
rms(prec ) = 0.60880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
1.9155 0.6265 0.3856 0.3856 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.31292335
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399958.83012426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80061001
PAW double counting = 61752.56440822 -60127.57306109
entropy T*S EENTRO = -0.01004032
eigenvalues EBANDS = -2474.91103709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.60698511 eV
energy without entropy = -391.59694479 energy(sigma->0) = -391.60363833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.1215563E+01 (-0.2246584E+01)
number of electron 674.0000016 magnetization 56.7885957
augmentation part 200.2378491 magnetization 41.4004565
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.371414 electrons x Angstroem
Tr[quadrupol] -14413.028014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004036 eV
added-field ion interaction 12.270739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45662E+01 rms(broyden)= 0.45658E+01
rms(prec ) = 0.60145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
2.2640 0.7729 0.4232 0.4232 0.1379 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.91888595
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400188.35900721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39767173
PAW double counting = 62204.11018585 -60579.70608320
entropy T*S EENTRO = -0.01211309
eigenvalues EBANDS = -2291.78029836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.39142226 eV
energy without entropy = -390.37930917 energy(sigma->0) = -390.38738456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.1324567E+02 (-0.6456271E+00)
number of electron 674.0000016 magnetization 56.1741397
augmentation part 200.4110407 magnetization 41.5046958
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.758589 electrons x Angstroem
Tr[quadrupol] -14407.174365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016835 eV
added-field ion interaction 29.588854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28737E+01 rms(broyden)= 0.28736E+01
rms(prec ) = 0.35372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
2.0636 0.7141 0.7141 0.3568 0.3568 0.1355 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.22420136
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400068.20422017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.00888745
PAW double counting = 63149.64758712 -61535.42537321
entropy T*S EENTRO = -0.00209582
eigenvalues EBANDS = -2404.43407868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.14575589 eV
energy without entropy = -377.14366007 energy(sigma->0) = -377.14505728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) : 0.2657930E+01 (-0.2668726E+00)
number of electron 674.0000016 magnetization 55.5265324
augmentation part 200.8875828 magnetization 39.7138955
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.794037 electrons x Angstroem
Tr[quadrupol] -14403.363419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018445 eV
added-field ion interaction 21.495052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23709E+01 rms(broyden)= 0.23709E+01
rms(prec ) = 0.30360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
2.0504 0.6831 0.6831 0.3929 0.3929 0.2880 0.1365 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.12878868
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399981.17302618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90210289
PAW double counting = 62725.84644315 -61107.94593249
entropy T*S EENTRO = -0.00632766
eigenvalues EBANDS = -2485.27921079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48782633 eV
energy without entropy = -374.48149867 energy(sigma->0) = -374.48571711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) : 0.8023054E-01 (-0.1399610E+00)
number of electron 674.0000016 magnetization 54.1813765
augmentation part 200.9809728 magnetization 38.4092797
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.771328 electrons x Angstroem
Tr[quadrupol] -14400.454150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017406 eV
added-field ion interaction 20.880300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15094E+01 rms(broyden)= 0.15094E+01
rms(prec ) = 0.17831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.1111 0.6951 0.6951 0.5578 0.3687 0.3687 0.1360 0.2046 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.51507700
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399916.50573820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.62842496
PAW double counting = 62639.97919836 -61021.22388451
entropy T*S EENTRO = -0.01095189
eigenvalues EBANDS = -2547.82905758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40759580 eV
energy without entropy = -374.39664391 energy(sigma->0) = -374.40394517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10423
total energy-change (2. order) :-0.3230972E+01 (-0.1209311E+00)
number of electron 674.0000015 magnetization 51.8686757
augmentation part 201.0520978 magnetization 36.0672372
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.760851 electrons x Angstroem
Tr[quadrupol] -14397.500050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016936 eV
added-field ion interaction 27.406977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12155E+01 rms(broyden)= 0.12154E+01
rms(prec ) = 0.13328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
2.1373 0.8268 0.8268 0.5698 0.5698 0.3827 0.3827 0.1360 0.1978 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.04222334
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399855.14760566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37959943
PAW double counting = 62820.57937810 -61203.73373056
entropy T*S EENTRO = -0.00566057
eigenvalues EBANDS = -2613.79210774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.63856759 eV
energy without entropy = -377.63290702 energy(sigma->0) = -377.63668073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) :-0.6436816E+01 (-0.1307721E+00)
number of electron 674.0000015 magnetization 49.9195806
augmentation part 200.8142782 magnetization 35.3609187
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.780853 electrons x Angstroem
Tr[quadrupol] -14396.474016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017838 eV
added-field ion interaction 23.467943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17528E+01 rms(broyden)= 0.17528E+01
rms(prec ) = 0.21633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
1.9641 0.9488 0.9488 0.7367 0.7367 0.3585 0.3585 0.3362 0.1361 0.2178
0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.10228765
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399864.92785335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04642598
PAW double counting = 62902.00038620 -61285.31820012
entropy T*S EENTRO = -0.02220850
eigenvalues EBANDS = -2602.99555768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07538376 eV
energy without entropy = -384.05317526 energy(sigma->0) = -384.06798092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.1649691E+01 (-0.9738663E-01)
number of electron 674.0000015 magnetization 47.7656781
augmentation part 200.5034749 magnetization 32.4809222
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.622466 electrons x Angstroem
Tr[quadrupol] -14398.240689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011335 eV
added-field ion interaction 20.564955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14135E+01 rms(broyden)= 0.14135E+01
rms(prec ) = 0.18143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
1.7585 1.7585 0.7092 0.7092 0.8385 0.6334 0.3605 0.3605 0.1360 0.2373
0.1988 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.20580161
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399925.30526174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32582300
PAW double counting = 62736.70774074 -61117.27530983
entropy T*S EENTRO = -0.01114376
eigenvalues EBANDS = -2543.41206090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.72507481 eV
energy without entropy = -385.71393105 energy(sigma->0) = -385.72136023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.3238076E+01 (-0.1049940E+00)
number of electron 674.0000015 magnetization 44.2975825
augmentation part 200.2403194 magnetization 29.3962973
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.548282 electrons x Angstroem
Tr[quadrupol] -14400.315301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008795 eV
added-field ion interaction 19.749952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10087E+01 rms(broyden)= 0.10087E+01
rms(prec ) = 0.12505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.0469 2.0469 1.0126 0.7016 0.7016 0.6699 0.3659 0.3659 0.3165 0.1360
0.2326 0.2026 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.39333998
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399981.69472697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.69459821
PAW double counting = 62680.10127819 -61059.40582711
entropy T*S EENTRO = -0.00923928
eigenvalues EBANDS = -2488.08190969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96315059 eV
energy without entropy = -388.95391132 energy(sigma->0) = -388.96007083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.4919802E+01 (-0.1547077E+00)
number of electron 674.0000015 magnetization 41.4718763
augmentation part 200.2150735 magnetization 27.6290361
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.565090 electrons x Angstroem
Tr[quadrupol] -14401.411682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009342 eV
added-field ion interaction 20.355386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67089E+00 rms(broyden)= 0.67086E+00
rms(prec ) = 0.75402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
2.1831 2.1831 1.0677 0.7279 0.7279 0.7636 0.3701 0.3701 0.4375 0.3417
0.1360 0.2296 0.2025 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.99822586
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400002.15446512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.06974447
PAW double counting = 62651.62701098 -61030.93428727
entropy T*S EENTRO = -0.01265288
eigenvalues EBANDS = -2469.51586516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.88295304 eV
energy without entropy = -393.87030016 energy(sigma->0) = -393.87873542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11027
total energy-change (2. order) :-0.3318259E+01 (-0.8312383E-01)
number of electron 674.0000015 magnetization 38.5632577
augmentation part 200.3590512 magnetization 25.8440839
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.630924 electrons x Angstroem
Tr[quadrupol] -14401.235324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011646 eV
added-field ion interaction 28.374167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65722E+00 rms(broyden)= 0.65721E+00
rms(prec ) = 0.72480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.5292 2.0013 0.9829 0.9829 0.7679 0.7679 0.4360 0.4360 0.3658 0.3658
0.1360 0.2941 0.2263 0.2023 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.01470402
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399980.40646347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.71782956
PAW double counting = 62630.25831456 -61010.08973480
entropy T*S EENTRO = -0.01849171
eigenvalues EBANDS = -2499.71670665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.20121241 eV
energy without entropy = -397.18272070 energy(sigma->0) = -397.19504851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.2471447E+01 (-0.8239917E-01)
number of electron 674.0000015 magnetization 35.9409897
augmentation part 200.4497833 magnetization 24.4329302
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.669499 electrons x Angstroem
Tr[quadrupol] -14400.747039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013113 eV
added-field ion interaction 28.111430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66729E+00 rms(broyden)= 0.66728E+00
rms(prec ) = 0.74194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
2.7462 2.0188 1.0047 1.0047 0.7954 0.7954 0.5841 0.5841 0.3646 0.3646
0.3301 0.1360 0.1852 0.2023 0.2349 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.75049893
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399963.51903175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.17964364
PAW double counting = 62592.00505849 -60971.99795154
entropy T*S EENTRO = -0.01683042
eigenvalues EBANDS = -2517.11338318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.67265977 eV
energy without entropy = -399.65582934 energy(sigma->0) = -399.66704963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.2154967E+01 (-0.6329185E-01)
number of electron 674.0000015 magnetization 31.0010062
augmentation part 200.4072451 magnetization 20.4813169
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.669063 electrons x Angstroem
Tr[quadrupol] -14400.794236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013096 eV
added-field ion interaction 28.093127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65950E+00 rms(broyden)= 0.65950E+00
rms(prec ) = 0.74160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8030
3.5550 2.1976 1.3132 1.3132 0.7243 0.7243 0.7214 0.7214 0.3665 0.3665
0.3984 0.1360 0.2951 0.2315 0.1846 0.2008 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.73221311
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399961.59856717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.76658533
PAW double counting = 62544.75863005 -60924.50095510
entropy T*S EENTRO = -0.01238727
eigenvalues EBANDS = -2520.01248202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.82762700 eV
energy without entropy = -401.81523973 energy(sigma->0) = -401.82349791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12491
total energy-change (2. order) :-0.3737644E+01 (-0.1586246E+00)
number of electron 674.0000015 magnetization 26.2407499
augmentation part 200.2190532 magnetization 17.5712928
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.588525 electrons x Angstroem
Tr[quadrupol] -14401.527457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010133 eV
added-field ion interaction 24.711455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67534E+00 rms(broyden)= 0.67534E+00
rms(prec ) = 0.78926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
5.1664 2.2917 1.4370 1.4370 0.7307 0.7307 0.7522 0.7522 0.5041 0.3665
0.3665 0.3481 0.3012 0.1360 0.2276 0.2024 0.1850 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.35350431
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399976.61153010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.18041521
PAW double counting = 62435.87916097 -60814.78734292
entropy T*S EENTRO = -0.02048325
eigenvalues EBANDS = -2503.59833158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.56527129 eV
energy without entropy = -405.54478804 energy(sigma->0) = -405.55844354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12456
total energy-change (2. order) :-0.2808993E+01 (-0.1231851E+00)
number of electron 674.0000015 magnetization 22.2569960
augmentation part 200.0592427 magnetization 15.8149112
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.456433 electrons x Angstroem
Tr[quadrupol] -14403.081066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006095 eV
added-field ion interaction 16.441390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65426E+00 rms(broyden)= 0.65425E+00
rms(prec ) = 0.73233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
5.8453 2.3691 1.4898 1.4898 0.7356 0.7356 0.7766 0.7766 0.4991 0.3663
0.3663 0.3464 0.3150 0.1360 0.2241 0.2095 0.2010 0.1875 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.08747756
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400005.80845803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.07003919
PAW double counting = 62329.51503572 -60707.84115023
entropy T*S EENTRO = -0.02364207
eigenvalues EBANDS = -2467.41290294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.37426472 eV
energy without entropy = -408.35062265 energy(sigma->0) = -408.36638403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11756
total energy-change (2. order) :-0.1900058E+01 (-0.6308374E-01)
number of electron 674.0000015 magnetization 22.3675835
augmentation part 199.9690777 magnetization 17.7314914
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.306685 electrons x Angstroem
Tr[quadrupol] -14404.806883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002752 eV
added-field ion interaction 10.132200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57338E+00 rms(broyden)= 0.57338E+00
rms(prec ) = 0.60797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8667
5.8052 2.3554 1.4791 1.4791 0.7356 0.7356 0.7748 0.7748 0.5112 0.3663
0.3663 0.3565 0.3126 0.1360 0.2259 0.2259 0.2019 0.1844 0.1897 0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.78163077
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400032.87187600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49797372
PAW double counting = 62234.89407428 -60612.71992920
entropy T*S EENTRO = -0.02096274
eigenvalues EBANDS = -2434.87457005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27432316 eV
energy without entropy = -410.25336042 energy(sigma->0) = -410.26733558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) :-0.1564266E+00 (-0.2192947E-02)
number of electron 674.0000015 magnetization 22.2781052
augmentation part 199.9703577 magnetization 17.5953798
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.311637 electrons x Angstroem
Tr[quadrupol] -14404.738400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002841 eV
added-field ion interaction 10.295828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57348E+00 rms(broyden)= 0.57348E+00
rms(prec ) = 0.60889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
5.8235 2.3507 1.4829 1.4829 0.7352 0.7352 0.7733 0.7733 0.5118 0.3663
0.3663 0.3580 0.3112 0.1360 0.2284 0.2284 0.2021 0.1846 0.1901 0.1563
0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94516961
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400032.09014188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33300476
PAW double counting = 62236.88164922 -60614.72971768
entropy T*S EENTRO = -0.02137103
eigenvalues EBANDS = -2435.78867880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43074972 eV
energy without entropy = -410.40937870 energy(sigma->0) = -410.42362605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.2754736E-01 (-0.6301358E-03)
number of electron 674.0000015 magnetization 21.5060419
augmentation part 199.9676814 magnetization 16.8573129
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.307535 electrons x Angstroem
Tr[quadrupol] -14404.752257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002767 eV
added-field ion interaction 10.160299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57543E+00 rms(broyden)= 0.57543E+00
rms(prec ) = 0.61286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
5.9538 2.3343 1.4864 1.4864 0.7342 0.7342 0.7741 0.7741 0.5244 0.5244
0.5193 0.3664 0.3664 0.3673 0.3115 0.1360 0.2337 0.2337 0.2019 0.1878
0.1848 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.80971427
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400032.31307340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31513876
PAW double counting = 62238.28810069 -60616.14030492
entropy T*S EENTRO = -0.02102617
eigenvalues EBANDS = -2435.43618238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45829709 eV
energy without entropy = -410.43727091 energy(sigma->0) = -410.45128836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11382
total energy-change (2. order) :-0.1252048E+00 (-0.1957473E-02)
number of electron 674.0000015 magnetization 19.7633729
augmentation part 199.9688790 magnetization 15.4061244
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.293457 electrons x Angstroem
Tr[quadrupol] -14404.808962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002519 eV
added-field ion interaction 9.695181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56545E+00 rms(broyden)= 0.56545E+00
rms(prec ) = 0.60437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
6.0941 2.3162 1.4922 1.4922 0.8037 0.8037 0.7340 0.7340 0.7792 0.7792
0.5143 0.3664 0.3664 0.3695 0.3157 0.1360 0.2286 0.2286 0.2017 0.1845
0.1905 0.2074 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.34484426
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400031.49496648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21743571
PAW double counting = 62251.79251561 -60629.74759239
entropy T*S EENTRO = -0.01907211
eigenvalues EBANDS = -2435.71600258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58350192 eV
energy without entropy = -410.56442980 energy(sigma->0) = -410.57714455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12697
total energy-change (2. order) :-0.4829332E+00 (-0.6366956E-02)
number of electron 674.0000015 magnetization 17.5629508
augmentation part 199.9633756 magnetization 13.9045808
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.245386 electrons x Angstroem
Tr[quadrupol] -14405.268539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001762 eV
added-field ion interaction 8.107023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53714E+00 rms(broyden)= 0.53714E+00
rms(prec ) = 0.56983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
6.4428 2.2803 1.5025 1.5025 1.2820 1.2820 0.7357 0.7357 0.7697 0.7697
0.5285 0.3665 0.3665 0.3862 0.3862 0.3658 0.3040 0.1360 0.2458 0.2290
0.2022 0.1848 0.1904 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75744427
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400035.25578515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78446960
PAW double counting = 62255.15195423 -60633.17304968
entropy T*S EENTRO = -0.01404860
eigenvalues EBANDS = -2430.35675590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06643516 eV
energy without entropy = -411.05238656 energy(sigma->0) = -411.06175229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13214
total energy-change (2. order) :-0.5270513E+00 (-0.7136603E-02)
number of electron 674.0000015 magnetization 10.7383419
augmentation part 199.9507292 magnetization 7.8417798
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.184745 electrons x Angstroem
Tr[quadrupol] -14405.851870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000999 eV
added-field ion interaction 6.103575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51426E+00 rms(broyden)= 0.51426E+00
rms(prec ) = 0.54661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
8.6212 2.2750 1.6998 1.6998 1.4759 1.4759 0.7416 0.7416 0.6253 0.6253
0.7379 0.6490 0.6490 0.3664 0.3664 0.3728 0.1360 0.3135 0.2833 0.2492
0.2284 0.2023 0.1849 0.1904 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.75475905
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400039.96526865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31512382
PAW double counting = 62252.14222192 -60630.18369016
entropy T*S EENTRO = -0.00496444
eigenvalues EBANDS = -2423.69100402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59348642 eV
energy without entropy = -411.58852198 energy(sigma->0) = -411.59183160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16059
total energy-change (2. order) :-0.1291519E+01 (-0.3861712E-01)
number of electron 674.0000015 magnetization 5.7800798
augmentation part 199.9606234 magnetization 4.0377500
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.021167 electrons x Angstroem
Tr[quadrupol] -14407.663614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.509846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49108E+00 rms(broyden)= 0.49107E+00
rms(prec ) = 0.52306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
12.4530 2.1427 1.7416 1.7416 1.3567 1.3567 0.7437 0.7437 0.8790 0.8790
0.6983 0.6339 0.6339 0.3665 0.3665 0.3895 0.3643 0.1360 0.2964 0.2662
0.2399 0.2285 0.2023 0.1849 0.1904 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16201490
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400054.85937537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.17867554
PAW double counting = 62200.86924099 -60578.82612915
entropy T*S EENTRO = 0.00905947
eigenvalues EBANDS = -2403.45782761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88500517 eV
energy without entropy = -412.89406463 energy(sigma->0) = -412.88802499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15893
total energy-change (2. order) :-0.8867859E+00 (-0.2155329E-01)
number of electron 674.0000015 magnetization 6.0565581
augmentation part 199.9769981 magnetization 5.3072297
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117682 electrons x Angstroem
Tr[quadrupol] -14409.848345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -2.483471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50802E+00 rms(broyden)= 0.50801E+00
rms(prec ) = 0.55329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
13.3181 2.0781 1.6429 1.6429 1.5254 1.5254 0.9528 0.9528 0.7421 0.7421
0.6207 0.6207 0.6493 0.3665 0.3665 0.4536 0.3868 0.3141 0.2977 0.1360
0.2447 0.2286 0.2023 0.1849 0.1910 0.1910 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16830657
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400079.19315926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37127210
PAW double counting = 62155.38839939 -60533.42892082
entropy T*S EENTRO = 0.01088366
eigenvalues EBANDS = -2376.12790881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77179110 eV
energy without entropy = -413.78267476 energy(sigma->0) = -413.77541898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14239
total energy-change (2. order) :-0.3759725E+00 (-0.7962247E-02)
number of electron 674.0000015 magnetization 5.4344007
augmentation part 199.9479654 magnetization 4.5196259
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.150366 electrons x Angstroem
Tr[quadrupol] -14410.481881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction -3.173219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38443E+00 rms(broyden)= 0.38443E+00
rms(prec ) = 0.44008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
15.2208 2.0082 1.7656 1.7656 1.6339 1.6339 1.0604 1.0604 0.7404 0.7404
0.6741 0.6741 0.5590 0.5590 0.5020 0.3664 0.3664 0.3687 0.1360 0.3018
0.2729 0.2492 0.2286 0.2023 0.1849 0.1904 0.1743 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47830172
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400088.70874698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96662393
PAW double counting = 62159.81896546 -60538.01568875
entropy T*S EENTRO = 0.00409187
eigenvalues EBANDS = -2365.73064690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14776357 eV
energy without entropy = -414.15185544 energy(sigma->0) = -414.14912753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13720
total energy-change (2. order) :-0.5799127E+00 (-0.5363950E-02)
number of electron 674.0000015 magnetization 2.4898159
augmentation part 199.9315118 magnetization 1.6771312
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.215919 electrons x Angstroem
Tr[quadrupol] -14411.270992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001364 eV
added-field ion interaction -4.556597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35078E+00 rms(broyden)= 0.35078E+00
rms(prec ) = 0.40954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
18.7639 1.9904 1.6772 1.6772 1.8123 1.8123 1.2227 1.2227 0.7415 0.7415
0.7250 0.7250 0.5929 0.5673 0.5673 0.3664 0.3664 0.3587 0.3587 0.1360
0.2952 0.2705 0.2465 0.2286 0.2023 0.1849 0.1904 0.1731 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09422194
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400094.22320787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28458643
PAW double counting = 62170.11825536 -60548.58879469
entropy T*S EENTRO = 0.00611275
eigenvalues EBANDS = -2358.45818622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72767623 eV
energy without entropy = -414.73378898 energy(sigma->0) = -414.72971381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14024
total energy-change (2. order) :-0.4978228E+00 (-0.6976594E-02)
number of electron 674.0000015 magnetization 1.3855166
augmentation part 199.9895883 magnetization 1.1819992
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.297740 electrons x Angstroem
Tr[quadrupol] -14411.781317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002593 eV
added-field ion interaction -16.055129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33073E+00 rms(broyden)= 0.33073E+00
rms(prec ) = 0.38829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
20.6784 1.9950 1.9950 1.6748 1.6748 1.8055 1.3327 1.3327 0.7427 0.7427
0.7769 0.7769 0.6331 0.5724 0.5724 0.3664 0.3664 0.4106 0.3838 0.1360
0.2983 0.2870 0.2491 0.2491 0.2286 0.2023 0.1849 0.1904 0.1729 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.59445974
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400087.10609003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50682842
PAW double counting = 62160.05511031 -60538.89727569
entropy T*S EENTRO = 0.00573011
eigenvalues EBANDS = -2353.42359792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22549900 eV
energy without entropy = -415.23122911 energy(sigma->0) = -415.22740904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.3350179E+00 (-0.3010443E-02)
number of electron 674.0000015 magnetization 1.2581661
augmentation part 200.0211833 magnetization 1.2914822
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.303686 electrons x Angstroem
Tr[quadrupol] -14411.916685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002698 eV
added-field ion interaction -11.845320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29262E+00 rms(broyden)= 0.29261E+00
rms(prec ) = 0.34443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
21.3029 2.2344 2.2344 1.6506 1.6506 1.5796 1.3989 1.3989 0.7426 0.7426
0.8067 0.8067 0.6374 0.5799 0.5799 0.3664 0.3664 0.4430 0.3800 0.1360
0.3114 0.2970 0.2676 0.2486 0.2286 0.2023 0.1904 0.1850 0.1861 0.1728
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.80416403
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400074.55746976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98761740
PAW double counting = 62171.45729448 -60550.58155809
entropy T*S EENTRO = 0.00627772
eigenvalues EBANDS = -2369.71617877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56051692 eV
energy without entropy = -415.56679464 energy(sigma->0) = -415.56260950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.3021152E+00 (-0.1158117E-02)
number of electron 674.0000015 magnetization 1.6495638
augmentation part 200.0349834 magnetization 1.7018683
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.276776 electrons x Angstroem
Tr[quadrupol] -14411.645802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002241 eV
added-field ion interaction -8.318282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23648E+00 rms(broyden)= 0.23648E+00
rms(prec ) = 0.28449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
21.4675 2.3903 2.3903 1.6116 1.6116 1.4712 1.4712 1.5003 0.7419 0.7419
0.8388 0.8388 0.6061 0.6061 0.5995 0.4698 0.4698 0.3664 0.3664 0.3734
0.1360 0.3097 0.2942 0.2617 0.2480 0.2286 0.2023 0.1849 0.1904 0.1732
0.1709 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.33165971
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400062.19398183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57517081
PAW double counting = 62190.39581138 -60569.71658692
entropy T*S EENTRO = 0.00539836
eigenvalues EBANDS = -2385.29943970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86263213 eV
energy without entropy = -415.86803049 energy(sigma->0) = -415.86443158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.2316882E+00 (-0.8694022E-03)
number of electron 674.0000015 magnetization 1.7699412
augmentation part 200.0415503 magnetization 1.7219532
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.229040 electrons x Angstroem
Tr[quadrupol] -14411.031759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001535 eV
added-field ion interaction -6.200253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20360E+00 rms(broyden)= 0.20359E+00
rms(prec ) = 0.24490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
22.0728 2.5264 2.5264 1.5897 1.5897 1.5133 1.5133 1.4694 0.9408 0.9408
0.7410 0.7410 0.6661 0.6661 0.5632 0.5473 0.5473 0.3664 0.3664 0.3731
0.3378 0.1360 0.2990 0.2823 0.2521 0.2521 0.2286 0.2023 0.1849 0.1904
0.1730 0.1690 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45039494
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400047.53033559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27458908
PAW double counting = 62207.71017964 -60587.14349916
entropy T*S EENTRO = 0.00428401
eigenvalues EBANDS = -2401.89926934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09432036 eV
energy without entropy = -416.09860437 energy(sigma->0) = -416.09574836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11214
total energy-change (2. order) :-0.1391651E+00 (-0.1054172E-02)
number of electron 674.0000015 magnetization 1.5754746
augmentation part 200.0612962 magnetization 1.4756174
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.163691 electrons x Angstroem
Tr[quadrupol] -14410.149433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000784 eV
added-field ion interaction -3.942806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17532E+00 rms(broyden)= 0.17532E+00
rms(prec ) = 0.21173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
22.5081 2.5517 2.5517 1.5996 1.5996 1.5757 1.4671 1.4671 1.0436 1.0436
0.7412 0.7412 0.7039 0.7039 0.5590 0.5590 0.5656 0.3664 0.3664 0.3840
0.3840 0.1360 0.3166 0.2991 0.2738 0.2286 0.2536 0.2445 0.2023 0.1849
0.1904 0.1731 0.1692 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70859250
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400024.58388697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03350010
PAW double counting = 62219.16509237 -60598.67118434
entropy T*S EENTRO = 0.00349314
eigenvalues EBANDS = -2426.92842839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23348551 eV
energy without entropy = -416.23697865 energy(sigma->0) = -416.23464989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.6647084E-01 (-0.5752612E-03)
number of electron 674.0000015 magnetization 1.4214213
augmentation part 200.0822332 magnetization 1.3375771
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.116880 electrons x Angstroem
Tr[quadrupol] -14409.407611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -2.815274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15487E+00 rms(broyden)= 0.15487E+00
rms(prec ) = 0.18780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
22.7752 2.5399 2.5399 1.9612 1.6160 1.6160 1.4689 1.4689 1.0935 1.0935
0.7419 0.7419 0.7708 0.7708 0.5784 0.5784 0.5655 0.4813 0.3664 0.3664
0.3760 0.3624 0.1360 0.3003 0.2890 0.2594 0.2469 0.2286 0.2023 0.2210
0.1849 0.1904 0.1730 0.1691 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83650865
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -400004.49730988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87895565
PAW double counting = 62219.62432571 -60599.12855247
entropy T*S EENTRO = 0.00333729
eigenvalues EBANDS = -2448.05655736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29995635 eV
energy without entropy = -416.30329364 energy(sigma->0) = -416.30106878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.5961670E-01 (-0.4340812E-03)
number of electron 674.0000015 magnetization 1.3685149
augmentation part 200.0987597 magnetization 1.2932746
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.076339 electrons x Angstroem
Tr[quadrupol] -14408.667240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -3.433137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13625E+00 rms(broyden)= 0.13625E+00
rms(prec ) = 0.16288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
22.8536 2.5318 2.5066 2.5066 1.6223 1.6223 1.5553 1.5553 1.0509 1.0509
0.7420 0.7420 0.8308 0.8308 0.5850 0.5850 0.5493 0.5493 0.3664 0.3664
0.4011 0.3800 0.1360 0.3006 0.3006 0.2722 0.2474 0.2474 0.2286 0.2023
0.1904 0.1849 0.1734 0.1750 0.1687 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21887474
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399986.04093143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74937664
PAW double counting = 62218.88441352 -60598.36781528
entropy T*S EENTRO = 0.00297884
eigenvalues EBANDS = -2465.84580615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35957305 eV
energy without entropy = -416.36255190 energy(sigma->0) = -416.36056600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.1053461E+00 (-0.7939274E-03)
number of electron 674.0000015 magnetization 1.4574808
augmentation part 200.1213947 magnetization 1.3530987
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.003255 electrons x Angstroem
Tr[quadrupol] -14407.447318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.156086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10039E+00 rms(broyden)= 0.10039E+00
rms(prec ) = 0.11772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
22.7572 3.0865 2.3957 2.3957 1.6191 1.6191 1.6849 1.6849 1.0938 1.0938
0.7419 0.7419 0.9053 0.9053 0.6009 0.6009 0.6041 0.6041 0.5299 0.3664
0.3664 0.3693 0.3693 0.1360 0.3048 0.2921 0.2634 0.2286 0.2515 0.2427
0.2023 0.1849 0.1904 0.1731 0.1696 0.1670 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80826774
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399955.03082418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54148044
PAW double counting = 62222.17477527 -60601.64449314
entropy T*S EENTRO = 0.00310292
eigenvalues EBANDS = -2500.35656430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46491918 eV
energy without entropy = -416.46802210 energy(sigma->0) = -416.46595349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11906
total energy-change (2. order) :-0.1173672E+00 (-0.8063797E-03)
number of electron 674.0000015 magnetization 1.3926503
augmentation part 200.1397434 magnetization 1.2283595
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.091246 electrons x Angstroem
Tr[quadrupol] -14406.134461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction 4.103570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75684E-01 rms(broyden)= 0.75681E-01
rms(prec ) = 0.84194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
22.7770 3.6969 2.0344 2.0344 1.9356 1.9356 1.6227 1.6227 1.3043 1.3043
0.9101 0.9101 0.7418 0.7418 0.6441 0.6441 0.6061 0.6061 0.5462 0.3664
0.3664 0.3918 0.3918 0.3399 0.1360 0.3026 0.2912 0.2652 0.2286 0.2453
0.2453 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75550859
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399923.31097981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33953006
PAW double counting = 62231.43322010 -60610.94244955
entropy T*S EENTRO = 0.00291679
eigenvalues EBANDS = -2535.89936861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58228636 eV
energy without entropy = -416.58520315 energy(sigma->0) = -416.58325862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12574
total energy-change (2. order) :-0.1058566E+00 (-0.1216854E-02)
number of electron 674.0000015 magnetization 1.0842395
augmentation part 200.1655286 magnetization 0.8858352
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.206817 electrons x Angstroem
Tr[quadrupol] -14404.303511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001251 eV
added-field ion interaction 8.066927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61743E-01 rms(broyden)= 0.61739E-01
rms(prec ) = 0.64120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
22.9076 4.1353 2.5181 2.5181 2.0682 1.6272 1.6272 1.4069 1.4069 1.4222
0.9108 0.9108 0.7418 0.7418 0.7589 0.7589 0.5861 0.5861 0.5845 0.5462
0.3664 0.3664 0.3776 0.3776 0.1360 0.3257 0.3023 0.2886 0.2641 0.2286
0.2479 0.2429 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.71785766
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399881.06911330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13400809
PAW double counting = 62243.13681028 -60622.73642225
entropy T*S EENTRO = 0.00282180
eigenvalues EBANDS = -2581.91344131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68814296 eV
energy without entropy = -416.69096476 energy(sigma->0) = -416.68908356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11809
total energy-change (2. order) :-0.7346298E-01 (-0.7451940E-03)
number of electron 674.0000015 magnetization 0.7765628
augmentation part 200.1861447 magnetization 0.6187317
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.277127 electrons x Angstroem
Tr[quadrupol] -14403.038233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002247 eV
added-field ion interaction 9.982520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58360E-01 rms(broyden)= 0.58358E-01
rms(prec ) = 0.60546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
23.0179 4.8699 2.5416 2.5416 2.4769 1.6263 1.6263 1.4698 1.4698 1.3642
0.9282 0.9282 0.7418 0.7418 0.8117 0.8117 0.5879 0.5879 0.6083 0.5547
0.3664 0.3664 0.4437 0.3733 0.3733 0.1360 0.3044 0.3044 0.2872 0.2635
0.2286 0.2478 0.2426 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.63245582
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399852.60162529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00153429
PAW double counting = 62246.90913852 -60626.58070155
entropy T*S EENTRO = 0.00284541
eigenvalues EBANDS = -2612.16458922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76160594 eV
energy without entropy = -416.76445136 energy(sigma->0) = -416.76255441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.6306857E-01 (-0.6458380E-03)
number of electron 674.0000015 magnetization 0.4767284
augmentation part 200.1981187 magnetization 0.3663969
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.327406 electrons x Angstroem
Tr[quadrupol] -14401.983409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003136 eV
added-field ion interaction 10.816789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50786E-01 rms(broyden)= 0.50785E-01
rms(prec ) = 0.52701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
23.2006 6.5260 2.7844 2.4489 2.4489 1.6222 1.6222 1.5105 1.5105 1.3296
0.9605 0.9605 0.7418 0.7418 0.9370 0.7094 0.7094 0.6489 0.5933 0.5933
0.5492 0.3664 0.3664 0.3819 0.3819 0.1360 0.3260 0.3050 0.2910 0.2660
0.2660 0.2286 0.2470 0.2430 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667
0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.46583559
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.24846084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90137052
PAW double counting = 62253.71063974 -60633.46162716
entropy T*S EENTRO = 0.00255289
eigenvalues EBANDS = -2635.23432132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82467451 eV
energy without entropy = -416.82722740 energy(sigma->0) = -416.82552547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.9051819E-01 (-0.5612538E-03)
number of electron 674.0000015 magnetization 0.1653033
augmentation part 200.2004496 magnetization 0.1038622
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.361545 electrons x Angstroem
Tr[quadrupol] -14401.154287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003824 eV
added-field ion interaction 11.944666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43362E-01 rms(broyden)= 0.43361E-01
rms(prec ) = 0.46018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
23.5097 7.6837 2.5830 2.5247 2.5247 1.6199 1.6199 1.5489 1.5489 1.1709
1.1709 1.0030 1.0030 0.7418 0.7418 0.7606 0.7606 0.5927 0.5927 0.5980
0.5809 0.4769 0.3664 0.3664 0.3783 0.3681 0.3283 0.1360 0.3011 0.2885
0.2664 0.2286 0.2494 0.2494 0.2425 0.2023 0.1904 0.1849 0.1730 0.1694
0.1667 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.59302415
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399813.07141996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78728878
PAW double counting = 62265.79367117 -60645.62808956
entropy T*S EENTRO = 0.00217151
eigenvalues EBANDS = -2653.43117485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91519270 eV
energy without entropy = -416.91736421 energy(sigma->0) = -416.91591654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.6451643E-01 (-0.3449883E-03)
number of electron 674.0000015 magnetization -0.0387649
augmentation part 200.1974530 magnetization -0.0402423
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.364818 electrons x Angstroem
Tr[quadrupol] -14400.821731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003894 eV
added-field ion interaction 12.052799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35010E-01 rms(broyden)= 0.35010E-01
rms(prec ) = 0.38108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
23.7791 8.0488 2.6670 2.6670 2.2450 1.6188 1.6188 1.7216 1.7216 1.2992
1.2992 0.7418 0.7418 0.9110 0.9110 0.8704 0.8704 0.6468 0.6468 0.5961
0.5961 0.5446 0.3664 0.3664 0.3805 0.3805 0.3628 0.1360 0.3134 0.3016
0.2899 0.2640 0.2286 0.2491 0.2438 0.2438 0.2023 0.1849 0.1904 0.1730
0.1694 0.1667 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.70108747
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399806.68422730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71441423
PAW double counting = 62270.70581901 -60650.56459742
entropy T*S EENTRO = 0.00201318
eigenvalues EBANDS = -2659.89355438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97970913 eV
energy without entropy = -416.98172232 energy(sigma->0) = -416.98038019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.4186299E-01 (-0.2351731E-03)
number of electron 674.0000015 magnetization -0.0682205
augmentation part 200.1909424 magnetization -0.0238660
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.340344 electrons x Angstroem
Tr[quadrupol] -14400.945188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003389 eV
added-field ion interaction 11.244231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25719E-01 rms(broyden)= 0.25718E-01
rms(prec ) = 0.27815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
23.7753 8.1855 2.5263 2.3167 2.3167 2.2463 2.2463 1.6185 1.6185 1.3679
1.3679 0.9542 0.9542 0.7418 0.7418 0.9088 0.9088 0.6665 0.6665 0.5942
0.5942 0.5290 0.5290 0.3664 0.3664 0.3857 0.3747 0.3421 0.1360 0.3071
0.3028 0.2882 0.2646 0.2286 0.2477 0.2434 0.2434 0.2023 0.1849 0.1904
0.1730 0.1694 0.1667 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.89302511
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399810.59116845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68491976
PAW double counting = 62267.93597473 -60647.76341799
entropy T*S EENTRO = 0.00211229
eigenvalues EBANDS = -2655.22235363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02157213 eV
energy without entropy = -417.02368441 energy(sigma->0) = -417.02227622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11554
total energy-change (2. order) :-0.4483664E-01 (-0.2242181E-03)
number of electron 674.0000015 magnetization 0.0143600
augmentation part 200.1813282 magnetization 0.0649841
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.315929 electrons x Angstroem
Tr[quadrupol] -14401.056373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002920 eV
added-field ion interaction 10.437602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20558E-01 rms(broyden)= 0.20557E-01
rms(prec ) = 0.22235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
23.7044 7.5321 2.9594 2.2196 2.2196 1.6142 1.6142 1.3833 1.3833 1.3654
0.8903 0.8903 0.8335 0.8335 0.5960 0.5960 0.5756 0.5756 0.4694 0.4694
0.3717 0.3717 0.3651 0.3651 0.3464 0.1537 0.1638 0.1732 0.1694 0.1667
0.1900 0.1900 0.2972 0.2972 0.2857 0.2645 0.2249 0.2494 0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.08686432
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399815.18782109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66291863
PAW double counting = 62266.58742124 -60646.37900163
entropy T*S EENTRO = 0.00220181
eigenvalues EBANDS = -2649.87832811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06640877 eV
energy without entropy = -417.06861058 energy(sigma->0) = -417.06714270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.1952183E-01 (-0.1661388E-03)
number of electron 674.0000015 magnetization 0.0895958
augmentation part 200.1689572 magnetization 0.1182870
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.288300 electrons x Angstroem
Tr[quadrupol] -14401.343143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002432 eV
added-field ion interaction 10.384984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13011E-01 rms(broyden)= 0.13008E-01
rms(prec ) = 0.13855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
23.5351 8.3341 2.9812 2.3050 2.3050 1.6154 1.6154 1.4768 1.4768 1.2011
0.9813 0.9813 0.8578 0.8578 0.5894 0.5894 0.6015 0.6015 0.4984 0.4984
0.4295 0.4295 0.3821 0.3623 0.3623 0.1417 0.3178 0.1638 0.1733 0.1666
0.1694 0.1897 0.1897 0.3008 0.2869 0.2244 0.2748 0.2646 0.2429 0.2429
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.03473436
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399823.58432556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68483818
PAW double counting = 62260.49637895 -60640.20558814
entropy T*S EENTRO = 0.00240101
eigenvalues EBANDS = -2641.55370547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08593059 eV
energy without entropy = -417.08833160 energy(sigma->0) = -417.08673093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11026
total energy-change (2. order) :-0.2518859E-01 (-0.7530146E-04)
number of electron 674.0000015 magnetization 0.0872126
augmentation part 200.1660671 magnetization 0.0919600
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.285437 electrons x Angstroem
Tr[quadrupol] -14401.803089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002384 eV
added-field ion interaction 20.501527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94520E-02 rms(broyden)= 0.94515E-02
rms(prec ) = 0.10420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
23.5045 9.3482 2.9156 2.3527 2.3527 1.6179 1.6179 1.5202 1.5202 1.5081
1.0214 1.0214 0.8796 0.8796 0.7256 0.5795 0.5795 0.5729 0.5729 0.4533
0.4533 0.4481 0.3982 0.1413 0.3746 0.3624 0.3406 0.1638 0.1666 0.1695
0.1733 0.1897 0.1897 0.3129 0.2981 0.2872 0.2243 0.2425 0.2425 0.2495
0.2607 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.15132622
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399823.78029692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66661207
PAW double counting = 62259.05026685 -60638.73611475
entropy T*S EENTRO = 0.00242976
eigenvalues EBANDS = -2651.50467848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11111918 eV
energy without entropy = -417.11354894 energy(sigma->0) = -417.11192910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.3814312E-01 (-0.7171249E-04)
number of electron 674.0000015 magnetization 0.0809322
augmentation part 200.1658631 magnetization 0.0772952
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.272949 electrons x Angstroem
Tr[quadrupol] -14401.552808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002180 eV
added-field ion interaction 15.532687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13804E-01 rms(broyden)= 0.13804E-01
rms(prec ) = 0.19406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
23.5085 10.3782 2.8654 2.4839 2.4839 1.6240 1.6240 1.9673 1.4359 1.4359
1.0494 1.0494 0.8858 0.8858 0.7385 0.5920 0.5920 0.5375 0.5375 0.5937
0.5937 0.4887 0.1372 0.3915 0.3722 0.3722 0.3324 0.3324 0.1638 0.1733
0.1666 0.1695 0.1889 0.1897 0.2996 0.2996 0.2809 0.2232 0.2653 0.2424
0.2424 0.2495 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.18269014
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399823.26584955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62487223
PAW double counting = 62256.31161242 -60635.98322633
entropy T*S EENTRO = 0.00245521
eigenvalues EBANDS = -2647.06115249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14926230 eV
energy without entropy = -417.15171751 energy(sigma->0) = -417.15008070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.3780778E-01 (-0.4699229E-04)
number of electron 674.0000015 magnetization 0.0817569
augmentation part 200.1680148 magnetization 0.0729375
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.265906 electrons x Angstroem
Tr[quadrupol] -14401.451930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002069 eV
added-field ion interaction 13.545144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12417E-01 rms(broyden)= 0.12417E-01
rms(prec ) = 0.17433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
23.4573 11.0617 2.8716 2.5800 2.5800 2.1291 1.6161 1.6161 1.4660 1.4660
1.1375 1.1375 0.8737 0.8737 0.7660 0.5696 0.5696 0.6118 0.6118 0.6189
0.6189 0.4464 0.4464 0.1369 0.3902 0.3652 0.3652 0.3337 0.3337 0.1638
0.1666 0.1694 0.1733 0.1897 0.1886 0.2987 0.2965 0.2840 0.2234 0.2651
0.2423 0.2423 0.2501 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.19525759
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399822.86488597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58368569
PAW double counting = 62253.98128593 -60633.64891489
entropy T*S EENTRO = 0.00251365
eigenvalues EBANDS = -2645.47534815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18707008 eV
energy without entropy = -417.18958373 energy(sigma->0) = -417.18790796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10726
total energy-change (2. order) :-0.2339401E-01 (-0.2874476E-04)
number of electron 674.0000015 magnetization 0.0173661
augmentation part 200.1691330 magnetization 0.0044978
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.259879 electrons x Angstroem
Tr[quadrupol] -14401.588982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001976 eV
added-field ion interaction 15.564297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76980E-02 rms(broyden)= 0.76977E-02
rms(prec ) = 0.94572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
19.9305 7.6419 2.3902 2.2270 2.2270 1.4272 1.4272 1.4673 1.4673 1.1040
1.1040 0.8646 0.8646 0.7734 0.6367 0.6367 0.6271 0.6271 0.4841 0.4057
0.4057 0.3831 0.3629 0.3363 0.1907 0.1907 0.1911 0.1638 0.1738 0.1666
0.1698 0.3104 0.3011 0.2836 0.2836 0.2652 0.2427 0.2427 0.2453 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.21450333
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399823.60998740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56092176
PAW double counting = 62253.13532715 -60632.80579667
entropy T*S EENTRO = 0.00249894
eigenvalues EBANDS = -2646.74726727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21046409 eV
energy without entropy = -417.21296303 energy(sigma->0) = -417.21129707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9622
total energy-change (2. order) : 0.5770431E-02 (-0.8469439E-05)
number of electron 674.0000015 magnetization -0.0145370
augmentation part 200.1689702 magnetization -0.0102267
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.253790 electrons x Angstroem
Tr[quadrupol] -14401.713959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001884 eV
added-field ion interaction 15.199602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53491E-02 rms(broyden)= 0.53486E-02
rms(prec ) = 0.56748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
19.9343 8.4921 2.3571 2.3571 2.2151 1.4989 1.4989 1.9182 1.4472 1.1427
1.1427 0.8647 0.8647 0.7643 0.6153 0.6153 0.6506 0.6182 0.5185 0.5185
0.4015 0.4015 0.3643 0.3643 0.1505 0.1639 0.1663 0.1677 0.1720 0.1926
0.1920 0.3349 0.3093 0.2994 0.2853 0.2766 0.2652 0.2421 0.2421 0.2462
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.84989999
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399826.08372989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56892721
PAW double counting = 62254.30906470 -60633.99325538
entropy T*S EENTRO = 0.00249434
eigenvalues EBANDS = -2643.89743069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20469366 eV
energy without entropy = -417.20718799 energy(sigma->0) = -417.20552510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9229
total energy-change (2. order) :-0.1026714E-01 (-0.8823725E-05)
number of electron 674.0000015 magnetization -0.0426014
augmentation part 200.1690861 magnetization -0.0336350
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.248424 electrons x Angstroem
Tr[quadrupol] -14401.829603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001805 eV
added-field ion interaction 17.101888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35898E-02 rms(broyden)= 0.35895E-02
rms(prec ) = 0.44248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
19.9329 9.1599 2.5560 2.5560 2.1105 2.1105 1.5260 1.5260 1.4185 1.1405
1.1405 0.8429 0.8429 0.7770 0.7770 0.6358 0.6358 0.6108 0.6108 0.4784
0.4784 0.3953 0.3953 0.3622 0.3569 0.1509 0.1639 0.1663 0.1678 0.1724
0.1942 0.1910 0.3259 0.3070 0.2993 0.2857 0.2750 0.2652 0.2423 0.2423
0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.75226492
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399826.41015251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55907406
PAW double counting = 62254.62436552 -60634.31063180
entropy T*S EENTRO = 0.00250887
eigenvalues EBANDS = -2645.47172592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21496079 eV
energy without entropy = -417.21746967 energy(sigma->0) = -417.21579708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8479
total energy-change (2. order) :-0.3091389E-02 (-0.6235439E-05)
number of electron 674.0000015 magnetization -0.0279470
augmentation part 200.1695369 magnetization -0.0145074
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.244525 electrons x Angstroem
Tr[quadrupol] -14401.919809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001749 eV
added-field ion interaction 18.292601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37177E-02 rms(broyden)= 0.37176E-02
rms(prec ) = 0.42816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
19.7769 9.8711 2.8759 2.4758 2.2646 1.4838 1.4838 1.9637 1.3604 1.2605
1.0137 1.0137 0.9868 0.9868 0.7796 0.6325 0.6325 0.6308 0.6308 0.4967
0.4967 0.3981 0.3981 0.3786 0.3638 0.1505 0.1639 0.1664 0.1679 0.1722
0.1933 0.1918 0.3362 0.3181 0.2991 0.2976 0.2851 0.2728 0.2653 0.2424
0.2424 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.94303415
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399826.87710652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55621889
PAW double counting = 62254.80688996 -60634.49388291
entropy T*S EENTRO = 0.00253453
eigenvalues EBANDS = -2646.19507635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21805218 eV
energy without entropy = -417.22058672 energy(sigma->0) = -417.21889703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7718
total energy-change (2. order) :-0.9342748E-03 (-0.3059817E-05)
number of electron 674.0000015 magnetization -0.0083266
augmentation part 200.1692097 magnetization 0.0015578
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.240951 electrons x Angstroem
Tr[quadrupol] -14401.988618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001699 eV
added-field ion interaction 18.744180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22497E-02 rms(broyden)= 0.22495E-02
rms(prec ) = 0.24864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
19.7870 10.5135 3.2506 2.3238 2.3238 1.4727 1.4727 1.9178 1.4787 1.4787
1.1627 1.1627 0.8765 0.8765 0.7698 0.6303 0.6303 0.6445 0.6445 0.5161
0.5161 0.4937 0.3896 0.3896 0.1463 0.3672 0.3561 0.1638 0.1664 0.1679
0.1725 0.1919 0.1919 0.3328 0.3089 0.2995 0.2893 0.2782 0.2651 0.2626
0.2424 0.2424 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.39466358
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399827.82232328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55814579
PAW double counting = 62255.03880666 -60634.72504321
entropy T*S EENTRO = 0.00252968
eigenvalues EBANDS = -2645.70510174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21898646 eV
energy without entropy = -417.22151614 energy(sigma->0) = -417.21982968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6927
total energy-change (2. order) :-0.3679167E-03 (-0.1547562E-05)
number of electron 674.0000015 magnetization -0.0073055
augmentation part 200.1689174 magnetization -0.0019962
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.238780 electrons x Angstroem
Tr[quadrupol] -14402.047824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001668 eV
added-field ion interaction 19.287694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12596E-02 rms(broyden)= 0.12593E-02
rms(prec ) = 0.13742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
11.6845 9.1018 3.1214 2.4446 2.2273 1.3242 1.3242 1.6082 1.1897 1.1897
1.2391 0.9720 0.6287 0.6287 0.7149 0.7149 0.6713 0.5140 0.5140 0.1214
0.4286 0.4050 0.1637 0.1725 0.1665 0.1692 0.1916 0.3712 0.3604 0.3491
0.3280 0.3058 0.2915 0.2763 0.2638 0.2424 0.2424 0.2468 0.2468 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.93820883
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399828.51128854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55997406
PAW double counting = 62255.05207126 -60634.73665312
entropy T*S EENTRO = 0.00252338
eigenvalues EBANDS = -2645.56352631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21935437 eV
energy without entropy = -417.22187775 energy(sigma->0) = -417.22019550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6470
total energy-change (2. order) :-0.4131402E-03 (-0.6605088E-06)
number of electron 674.0000015 magnetization -0.0112371
augmentation part 200.1689133 magnetization -0.0068377
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.237326 electrons x Angstroem
Tr[quadrupol] -14402.060789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001648 eV
added-field ion interaction 19.170287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93165E-03 rms(broyden)= 0.93135E-03
rms(prec ) = 0.10117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
11.7172 9.2468 3.2991 2.4346 2.2526 1.3255 1.3255 1.5780 1.5780 1.2599
1.2599 0.9817 0.6231 0.6231 0.7150 0.7150 0.6696 0.5632 0.5142 0.5142
0.4290 0.1253 0.4010 0.3695 0.3604 0.1913 0.1637 0.1723 0.1665 0.1693
0.3411 0.3214 0.3039 0.2918 0.2741 0.2644 0.2478 0.2478 0.2426 0.2426
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.82082181
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399828.87483935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56033724
PAW double counting = 62254.96989028 -60634.65302457
entropy T*S EENTRO = 0.00251891
eigenvalues EBANDS = -2645.08480789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21976751 eV
energy without entropy = -417.22228642 energy(sigma->0) = -417.22060715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6392
total energy-change (2. order) :-0.5444871E-03 (-0.6939588E-06)
number of electron 674.0000015 magnetization -0.0010701
augmentation part 200.1690557 magnetization 0.0037286
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.236036 electrons x Angstroem
Tr[quadrupol] -14402.070032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001630 eV
added-field ion interaction 19.066034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89600E-03 rms(broyden)= 0.89570E-03
rms(prec ) = 0.94661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
11.4301 9.9677 3.4294 2.4455 2.2579 1.8720 1.8720 1.2962 1.2962 1.2412
1.2412 0.9953 0.6435 0.6435 0.7749 0.7003 0.7003 0.6750 0.5106 0.5106
0.4292 0.1251 0.4033 0.3732 0.3613 0.3613 0.1910 0.1637 0.1664 0.1722
0.1693 0.3374 0.3127 0.2982 0.2918 0.2734 0.2641 0.2476 0.2476 0.2426
0.2426 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.71658666
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399829.12837945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55991355
PAW double counting = 62254.87354912 -60634.55574627
entropy T*S EENTRO = 0.00251850
eigenvalues EBANDS = -2644.72809019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22031200 eV
energy without entropy = -417.22283051 energy(sigma->0) = -417.22115150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5313
total energy-change (2. order) :-0.3699876E-03 (-0.5635592E-06)
number of electron 674.0000015 magnetization -0.0026568
augmentation part 200.1688950 magnetization -0.0005910
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.234958 electrons x Angstroem
Tr[quadrupol] -14402.043093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001615 eV
added-field ion interaction 18.277921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51259E-03 rms(broyden)= 0.51208E-03
rms(prec ) = 0.56957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
11.9170 9.7601 3.6444 2.5343 2.2378 2.1366 1.2957 1.2957 1.6558 1.4135
1.1553 1.1553 0.9154 0.6389 0.6389 0.6996 0.6996 0.6412 0.6412 0.5071
0.5071 0.4263 0.4052 0.1318 0.3700 0.3548 0.3451 0.1911 0.1637 0.1665
0.1688 0.1722 0.3181 0.3105 0.2934 0.2891 0.2726 0.2644 0.2473 0.2459
0.2459 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.92848805
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399829.43894586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56057130
PAW double counting = 62254.89642881 -60634.57736644
entropy T*S EENTRO = 0.00251800
eigenvalues EBANDS = -2643.63171191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22068199 eV
energy without entropy = -417.22319999 energy(sigma->0) = -417.22152132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4217
total energy-change (2. order) :-0.2703994E-03 (-0.2527453E-06)
number of electron 674.0000015 magnetization -0.0040631
augmentation part 200.1689524 magnetization -0.0021283
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.234415 electrons x Angstroem
Tr[quadrupol] -14401.939561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001608 eV
added-field ion interaction 16.137444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54832E-03 rms(broyden)= 0.54785E-03
rms(prec ) = 0.66296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
11.9971 9.7345 3.8698 2.5078 2.3281 2.2283 1.2920 1.2920 1.6389 1.6389
1.1582 1.1582 1.0422 0.7685 0.6346 0.6346 0.7009 0.7009 0.6455 0.5174
0.5174 0.4463 0.4267 0.1301 0.3850 0.3638 0.3638 0.1909 0.1638 0.1723
0.1665 0.1686 0.3342 0.3187 0.3090 0.2921 0.2886 0.2724 0.2644 0.2472
0.2457 0.2457 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.78801923
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399829.55368942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56034441
PAW double counting = 62254.89058207 -60634.57154762
entropy T*S EENTRO = 0.00251946
eigenvalues EBANDS = -2641.37651659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22095239 eV
energy without entropy = -417.22347185 energy(sigma->0) = -417.22179221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3805
total energy-change (2. order) :-0.1703382E-03 (-0.1460128E-06)
number of electron 674.0000015 magnetization -0.0029644
augmentation part 200.1689254 magnetization -0.0009559
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.233979 electrons x Angstroem
Tr[quadrupol] -14401.907403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001602 eV
added-field ion interaction 15.409361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54455E-03 rms(broyden)= 0.54409E-03
rms(prec ) = 0.67080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
10.7243 3.7261 3.2697 2.4427 2.1848 1.2860 1.2860 1.7313 1.5078 1.1036
1.0037 1.0037 0.8194 0.7825 0.6835 0.5941 0.5941 0.6261 0.5592 0.4845
0.4845 0.0969 0.3845 0.3845 0.1737 0.1636 0.1666 0.1702 0.3726 0.3367
0.3231 0.3121 0.2943 0.2921 0.2774 0.2651 0.2508 0.2425 0.2425 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.05994132
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399829.67526005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56039399
PAW double counting = 62254.93950718 -60634.62077085
entropy T*S EENTRO = 0.00251648
eigenvalues EBANDS = -2640.52678686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22112273 eV
energy without entropy = -417.22363921 energy(sigma->0) = -417.22196155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4219
total energy-change (2. order) :-0.9910399E-04 (-0.1542319E-06)
number of electron 674.0000015 magnetization -0.0043713
augmentation part 200.1688652 magnetization -0.0027664
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.233343 electrons x Angstroem
Tr[quadrupol] -14401.914318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001593 eV
added-field ion interaction 15.367439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39492E-03 rms(broyden)= 0.39428E-03
rms(prec ) = 0.46029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
10.7324 4.0716 3.0967 2.9847 2.0168 1.9201 1.2770 1.2770 1.6759 1.1442
1.0728 1.0728 0.7836 0.7836 0.7521 0.6102 0.6102 0.6413 0.5613 0.0966
0.4882 0.4882 0.4577 0.1737 0.1636 0.1666 0.1701 0.3900 0.3813 0.3350
0.3363 0.3232 0.3077 0.2949 0.2906 0.2773 0.2651 0.2507 0.2423 0.2428
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.01802888
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399829.88410211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56080698
PAW double counting = 62254.98017703 -60634.66163427
entropy T*S EENTRO = 0.00251493
eigenvalues EBANDS = -2640.27634934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22122183 eV
energy without entropy = -417.22373676 energy(sigma->0) = -417.22206014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) :-0.1034065E-03 (-0.9442309E-07)
number of electron 674.0000015 magnetization -0.0042086
augmentation part 200.1688507 magnetization -0.0024963
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.232698 electrons x Angstroem
Tr[quadrupol] -14402.059415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001584 eV
added-field ion interaction 18.102119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45371E-03 rms(broyden)= 0.45315E-03
rms(prec ) = 0.54818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
10.7363 4.6927 3.1131 3.0219 2.0647 2.0159 1.7288 1.3046 1.3046 1.1303
1.0691 1.0691 0.8560 0.8560 0.7396 0.6229 0.6229 0.6114 0.5829 0.5829
0.4848 0.4848 0.0950 0.4015 0.4015 0.3778 0.1739 0.1700 0.1666 0.1636
0.3367 0.3231 0.3094 0.2936 0.2936 0.2844 0.2762 0.2651 0.2507 0.2422
0.2422 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.75271730
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.00168052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56094525
PAW double counting = 62254.98983628 -60634.67141742
entropy T*S EENTRO = 0.00251649
eigenvalues EBANDS = -2642.89357869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22132524 eV
energy without entropy = -417.22384173 energy(sigma->0) = -417.22216407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3188
total energy-change (2. order) :-0.5927368E-04 (-0.4754785E-07)
number of electron 674.0000015 magnetization -0.0023010
augmentation part 200.1688543 magnetization -0.0007732
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.232317 electrons x Angstroem
Tr[quadrupol] -14402.133046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001579 eV
added-field ion interaction 19.458807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31673E-03 rms(broyden)= 0.31593E-03
rms(prec ) = 0.34128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
10.7699 4.7761 3.1604 3.1604 2.0706 2.0706 1.4114 1.4114 1.7591 1.1722
1.1722 0.9932 0.8882 0.8882 0.8613 0.7094 0.6175 0.6175 0.6003 0.6003
0.0745 0.4801 0.4801 0.4106 0.4106 0.1747 0.1636 0.1665 0.1689 0.3783
0.3686 0.3307 0.3239 0.3082 0.2928 0.2928 0.2811 0.2653 0.2727 0.2479
0.2415 0.2415 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.10941083
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.09575852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56103941
PAW double counting = 62254.96843537 -60634.65011184
entropy T*S EENTRO = 0.00251511
eigenvalues EBANDS = -2644.15625093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22138451 eV
energy without entropy = -417.22389962 energy(sigma->0) = -417.22222288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.7480878E-04 (-0.6920868E-07)
number of electron 674.0000015 magnetization -0.0004797
augmentation part 200.1688699 magnetization 0.0004908
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.232996 electrons x Angstroem
Tr[quadrupol] -14401.606656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001588 eV
added-field ion interaction 9.088043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91963E-03 rms(broyden)= 0.91931E-03
rms(prec ) = 0.13221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
10.9976 4.9399 3.2888 3.2888 2.1121 2.0400 2.0400 1.3806 1.3806 1.2994
1.2994 1.0014 1.0014 0.8839 0.8839 0.7335 0.0137 0.6563 0.6563 0.5494
0.5494 0.5436 0.5436 0.4729 0.4061 0.4061 0.1742 0.1634 0.1665 0.1688
0.3782 0.2195 0.3340 0.3194 0.3194 0.3114 0.2960 0.2911 0.2764 0.2651
0.2497 0.2421 0.2427 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73863688
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.15944449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56118821
PAW double counting = 62254.94690482 -60634.62844870
entropy T*S EENTRO = 0.00251978
eigenvalues EBANDS = -2633.72215190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22145932 eV
energy without entropy = -417.22397910 energy(sigma->0) = -417.22229925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2644
total energy-change (2. order) :-0.4006286E-04 (-0.1605686E-07)
number of electron 674.0000015 magnetization 0.0009239
augmentation part 200.1688375 magnetization 0.0014115
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.233053 electrons x Angstroem
Tr[quadrupol] -14401.394019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001589 eV
added-field ion interaction 4.918181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64806E-03 rms(broyden)= 0.64768E-03
rms(prec ) = 0.93829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
9.7619 3.9830 3.9830 2.3799 2.3799 2.1514 1.8809 1.4412 1.2632 1.1007
1.1007 0.8439 0.8439 0.0206 0.6506 0.6506 0.7093 0.6782 0.5804 0.5536
0.5129 0.4458 0.1702 0.1635 0.1666 0.3986 0.3881 0.3658 0.2137 0.3301
0.3209 0.3209 0.3038 0.2938 0.2780 0.2742 0.2493 0.2414 0.2435 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.56877430
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.14274115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56116119
PAW double counting = 62254.92849895 -60634.60989916
entropy T*S EENTRO = 0.00251711
eigenvalues EBANDS = -2629.56914669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22149938 eV
energy without entropy = -417.22401649 energy(sigma->0) = -417.22233842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2597
total energy-change (2. order) : 0.2450906E-04 (-0.1079795E-07)
number of electron 674.0000015 magnetization 0.0006946
augmentation part 200.1688356 magnetization 0.0008579
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.232976 electrons x Angstroem
Tr[quadrupol] -14401.288532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001588 eV
added-field ion interaction 2.831215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21559E-03 rms(broyden)= 0.21439E-03
rms(prec ) = 0.27839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
9.9778 4.0950 4.0950 3.1964 2.3279 2.1020 1.9351 1.4271 1.2625 1.1432
1.1432 0.8397 0.8397 0.7696 0.6363 0.6363 0.6784 0.6784 0.0223 0.5878
0.4815 0.4815 0.4172 0.3909 0.1635 0.1699 0.1666 0.1902 0.3656 0.3479
0.3298 0.3255 0.3074 0.2963 0.2780 0.2780 0.2719 0.2493 0.2416 0.2437
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48180946
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.13619935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56103114
PAW double counting = 62254.88212193 -60634.56340091
entropy T*S EENTRO = 0.00251529
eigenvalues EBANDS = -2627.48868851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22147487 eV
energy without entropy = -417.22399017 energy(sigma->0) = -417.22231330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.6006343E-04 (-0.1327602E-07)
number of electron 674.0000015 magnetization 0.0005338
augmentation part 200.1688255 magnetization 0.0006419
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.232629 electrons x Angstroem
Tr[quadrupol] -14401.253381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001583 eV
added-field ion interaction 2.132924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17729E-03 rms(broyden)= 0.17584E-03
rms(prec ) = 0.24075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
10.1588 4.1803 4.1803 3.4812 2.2398 2.0594 2.0594 1.4087 1.2726 1.1793
1.1793 0.8512 0.8512 0.8123 0.6685 0.6685 0.7333 0.6816 0.0184 0.5903
0.4969 0.4969 0.4179 0.1635 0.1698 0.1666 0.3906 0.3721 0.3634 0.1886
0.3288 0.3257 0.3120 0.2963 0.2839 0.2773 0.2733 0.2316 0.2541 0.2429
0.2429 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78352282
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.13410901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56095232
PAW double counting = 62254.86713289 -60634.54840525
entropy T*S EENTRO = 0.00251596
eigenvalues EBANDS = -2626.79248073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22153494 eV
energy without entropy = -417.22405089 energy(sigma->0) = -417.22237359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.2823392E-04 (-0.9703080E-08)
number of electron 674.0000015 magnetization 0.0004957
augmentation part 200.1688281 magnetization 0.0005924
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.232441 electrons x Angstroem
Tr[quadrupol] -14401.253431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction 2.131195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23803E-03 rms(broyden)= 0.23698E-03
rms(prec ) = 0.34501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
10.1690 5.4369 3.7693 3.7693 2.1653 2.1653 2.0052 1.4042 1.4042 1.2202
1.2202 0.9484 0.8269 0.8269 0.0179 0.7363 0.6684 0.6684 0.6822 0.5905
0.5598 0.4692 0.4692 0.4177 0.1634 0.1666 0.1706 0.1804 0.1890 0.3873
0.3704 0.3550 0.3313 0.3313 0.3079 0.2960 0.2861 0.2785 0.2740 0.2501
0.2455 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78179682
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.13105547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56091391
PAW double counting = 62254.85798614 -60634.53929623
entropy T*S EENTRO = 0.00251422
eigenvalues EBANDS = -2626.79375864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22156317 eV
energy without entropy = -417.22407739 energy(sigma->0) = -417.22240124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.2874928E-04 (-0.2068354E-07)
number of electron 674.0000015 magnetization 0.0002699
augmentation part 200.1688247 magnetization 0.0003207
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.232184 electrons x Angstroem
Tr[quadrupol] -14401.289375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction 2.821596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30573E-03 rms(broyden)= 0.30491E-03
rms(prec ) = 0.44762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
10.2019 6.3388 3.7725 3.7725 2.2686 2.0336 2.0336 1.9763 1.3720 1.2162
1.2162 1.0738 0.8364 0.8364 0.6734 0.6734 0.7347 0.7347 0.6923 0.0179
0.5907 0.5310 0.4968 0.4248 0.4121 0.1636 0.1666 0.1707 0.1707 0.1889
0.3851 0.3719 0.3433 0.3328 0.3172 0.2499 0.2426 0.2426 0.2454 0.3072
0.2965 0.2731 0.2785 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47220122
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.14336450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56090274
PAW double counting = 62254.84298300 -60634.52429138
entropy T*S EENTRO = 0.00251521
eigenvalues EBANDS = -2627.47187429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22159192 eV
energy without entropy = -417.22410713 energy(sigma->0) = -417.22243032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2657
total energy-change (2. order) :-0.2489025E-04 (-0.2345865E-07)
number of electron 674.0000015 magnetization 0.0001256
augmentation part 200.1688328 magnetization 0.0001723
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.231970 electrons x Angstroem
Tr[quadrupol] -14401.360834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001574 eV
added-field ion interaction 4.203221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16955E-03 rms(broyden)= 0.16807E-03
rms(prec ) = 0.24846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
8.7654 5.9303 3.7198 2.4298 2.4298 2.2285 1.7527 1.5545 1.3564 1.1654
1.0290 0.9366 0.8253 0.8253 0.0142 0.7248 0.6897 0.6403 0.5670 0.5670
0.5501 0.4356 0.4172 0.1652 0.1681 0.1728 0.1859 0.3866 0.3508 0.2422
0.2456 0.2478 0.2517 0.3421 0.3299 0.3157 0.3054 0.2971 0.2763 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85382914
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.16373706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56091656
PAW double counting = 62254.84017080 -60634.52154030
entropy T*S EENTRO = 0.00251511
eigenvalues EBANDS = -2628.83310714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22161681 eV
energy without entropy = -417.22413192 energy(sigma->0) = -417.22245518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1340760E-04 (-0.2111002E-07)
number of electron 674.0000015 magnetization 0.0000043
augmentation part 200.1688353 magnetization 0.0000617
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.231859 electrons x Angstroem
Tr[quadrupol] -14401.396006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001573 eV
added-field ion interaction 4.892992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76789E-04 rms(broyden)= 0.73469E-04
rms(prec ) = 0.10548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
8.7860 6.4699 3.7949 2.4868 2.4868 2.2283 1.8139 1.4806 1.4806 1.2900
1.0314 0.9135 0.9135 0.0143 0.8325 0.7332 0.7332 0.6920 0.6239 0.5597
0.5597 0.4900 0.4267 0.1652 0.1679 0.1727 0.1873 0.3988 0.3716 0.3489
0.2422 0.2458 0.2479 0.2514 0.3300 0.3196 0.3147 0.3052 0.2967 0.2763
0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.54360210
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.15972567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56090704
PAW double counting = 62254.84733020 -60634.52875856
entropy T*S EENTRO = 0.00251569
eigenvalues EBANDS = -2629.52683709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22163022 eV
energy without entropy = -417.22414591 energy(sigma->0) = -417.22246878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.5636051E-05 (-0.1269574E-07)
number of electron 674.0000015 magnetization 0.0000043
augmentation part 200.1688353 magnetization 0.0000617
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.231798 electrons x Angstroem
Tr[quadrupol] -14401.466130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001572 eV
added-field ion interaction 6.274918 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.92552868
Ewald energy TEWEN = 350006.08870275
-Hartree energ DENC = -399830.15665231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56088814
PAW double counting = 62254.84808260 -60634.52951321
entropy T*S EENTRO = 0.00251524
eigenvalues EBANDS = -2630.91182107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22163585 eV
energy without entropy = -417.22415109 energy(sigma->0) = -417.22247427
--------------------------------------------------------------------------------------------------------
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 -74.0141 2 -74.0127 3 -74.0149 4 -74.0109 5 -74.0092
6 -73.9934 7 -74.0114 8 -74.0090 9 -73.9946 10 -74.0097
11 -74.0117 12 -74.0106 13 -73.9941 14 -74.0087 15 -74.0090
16 -73.9937 17 -74.5177 18 -74.5102 19 -74.5178 20 -74.5013
21 -74.5159 22 -74.5022 23 -74.5116 24 -74.4815 25 -74.5168
26 -74.5193 27 -74.5034 28 -74.4885 29 -74.5317 30 -74.5265
31 -74.4844 32 -74.5274 33 -74.4827 34 -74.4745 35 -74.4958
36 -74.4865 37 -74.4841 38 -74.4895 39 -74.4901 40 -74.4840
41 -74.4844 42 -74.4933 43 -74.4906 44 -74.4896 45 -74.4880
46 -74.4936 47 -74.4900 48 -74.4818 49 -74.0276 50 -73.9597
51 -74.2971 52 -73.9673 53 -73.9621 54 -73.9817 55 -73.9564
56 -73.9970 57 -73.9608 58 -73.9618 59 -73.9775 60 -73.9913
61 -73.9908 62 -73.9753 63 -73.9979 64 -73.9903 65 -41.5276
66 -41.3197 67 -40.0657 68 -40.8057 69 -78.1930 70 -77.3398
71 -75.7753 72 -75.9673 73 -94.1575
E-fermi : -0.3216 XC(G=0): -5.1554 alpha+bet : -5.3745
Fermi energy: -0.3215500854
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1937 1.00000
2 -22.5342 1.00000
3 -21.6766 1.00000
4 -20.4353 1.00000
5 -10.4249 1.00000
6 -10.1883 1.00000
7 -9.9478 1.00000
8 -9.6928 1.00000
9 -8.5962 1.00000
10 -8.1186 1.00000
11 -8.1134 1.00000
12 -8.1118 1.00000
13 -8.1080 1.00000
14 -8.1017 1.00000
15 -8.1005 1.00000
16 -7.7922 1.00000
17 -7.4670 1.00000
18 -7.4159 1.00000
19 -7.2077 1.00000
20 -7.1778 1.00000
21 -7.1737 1.00000
22 -7.1214 1.00000
23 -7.0346 1.00000
24 -7.0321 1.00000
25 -7.0313 1.00000
26 -7.0261 1.00000
27 -7.0240 1.00000
28 -7.0223 1.00000
29 -7.0209 1.00000
30 -7.0189 1.00000
31 -6.8613 1.00000
32 -6.5728 1.00000
33 -6.5693 1.00000
34 -6.5629 1.00000
35 -6.2847 1.00000
36 -6.2777 1.00000
37 -6.2770 1.00000
38 -6.2693 1.00000
39 -6.2675 1.00000
40 -6.2654 1.00000
41 -6.2637 1.00000
42 -6.2604 1.00000
43 -6.2590 1.00000
44 -6.2583 1.00000
45 -6.2581 1.00000
46 -6.2560 1.00000
47 -6.2551 1.00000
48 -6.2531 1.00000
49 -6.2498 1.00000
50 -6.1869 1.00000
51 -6.1710 1.00000
52 -6.1686 1.00000
53 -6.1489 1.00000
54 -6.1231 1.00000
55 -6.1124 1.00000
56 -6.1077 1.00000
57 -6.1038 1.00000
58 -6.1010 1.00000
59 -6.0872 1.00000
60 -6.0279 1.00000
61 -5.9297 1.00000
62 -5.9104 1.00000
63 -5.9062 1.00000
64 -5.9053 1.00000
65 -5.9003 1.00000
66 -5.8914 1.00000
67 -5.8178 1.00000
68 -5.7871 1.00000
69 -5.7842 1.00000
70 -5.7800 1.00000
71 -5.7782 1.00000
72 -5.7768 1.00000
73 -5.7285 1.00000
74 -5.4420 1.00000
75 -5.4338 1.00000
76 -5.4319 1.00000
77 -5.4306 1.00000
78 -5.4291 1.00000
79 -5.4266 1.00000
80 -5.3725 1.00000
81 -5.3500 1.00000
82 -5.3451 1.00000
83 -5.2878 1.00000
84 -5.2805 1.00000
85 -5.2770 1.00000
86 -5.2768 1.00000
87 -5.2760 1.00000
88 -5.2564 1.00000
89 -5.2411 1.00000
90 -5.2402 1.00000
91 -5.2358 1.00000
92 -5.2329 1.00000
93 -5.2286 1.00000
94 -5.2257 1.00000
95 -4.9615 1.00000
96 -4.8468 1.00000
97 -4.8346 1.00000
98 -4.8319 1.00000
99 -4.8283 1.00000
100 -4.8225 1.00000
101 -4.7966 1.00000
102 -4.7771 1.00000
103 -4.7755 1.00000
104 -4.7696 1.00000
105 -4.7674 1.00000
106 -4.7652 1.00000
107 -4.7641 1.00000
108 -4.7629 1.00000
109 -4.7585 1.00000
110 -4.7583 1.00000
111 -4.7546 1.00000
112 -4.7509 1.00000
113 -4.7109 1.00000
114 -4.6277 1.00000
115 -4.6218 1.00000
116 -4.6180 1.00000
117 -4.6152 1.00000
118 -4.6134 1.00000
119 -4.5493 1.00000
120 -4.3536 1.00000
121 -4.3440 1.00000
122 -4.3385 1.00000
123 -4.3340 1.00000
124 -4.3287 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.67459
E6 (eV) : -19.9055
E8 (eV) : -17.7691
% 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 385593.19607384815.91797************ -207.42253 352.09090 160.63395
Hartree395727.89019395128.18012************ -78.31342 230.36642 188.76081
E(xc) -2991.71800 -2992.47106 -3011.06050 -0.51945 0.45677 -0.17828
Local ************************799253.72812 257.37099 -574.36185 -360.35584
n-local 312.01917 310.85829 249.35687 -0.52381 0.73789 -0.95538
augment 3336.22096 3337.45051 3448.97807 1.35937 -0.91018 0.66621
Kinetic 9858.65893 9865.44920 10170.27220 28.05646 -8.05174 12.13697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64444 -39.57970 -26.56968 -0.00046 -0.01908 -0.03436
-------------------------------------------------------------------------------------
Total -62.66824 -62.60914 9.11463 0.00714 0.30912 0.67408
in kB -32.46572 -32.43510 4.72190 0.00370 0.16014 0.34921
external pressure = -20.06 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08704 6.40117 29.05027 -0.007435 0.007135 -0.207630
9.70121 8.80148 29.05025 -0.001648 -0.003507 -0.209804
8.31540 6.40117 29.05031 0.004760 0.007028 -0.205489
6.92949 8.80152 29.05002 -0.002198 0.004017 -0.239470
12.47281 4.00069 29.05021 -0.011639 -0.003774 -0.201474
11.08682 1.60024 29.04994 -0.023987 -0.007367 -0.241190
9.70120 4.00073 29.05002 -0.002567 -0.001736 -0.237581
2.77181 1.60030 29.05020 -0.010523 -0.001143 -0.204095
15.24466 8.80176 29.05004 -0.002902 0.024459 -0.233419
13.85878 6.40131 29.05024 -0.005296 0.016996 -0.202522
12.47296 8.80154 29.05002 0.000067 0.004957 -0.235373
5.54367 6.40127 29.05030 0.001254 0.014546 -0.200823
8.31557 1.60026 29.04998 0.018472 -0.007756 -0.239415
6.92964 4.00072 29.05028 0.011017 -0.000926 -0.201880
5.54376 1.60027 29.05024 0.009172 -0.006752 -0.202333
4.15777 4.00076 29.05004 -0.002895 0.002370 -0.222430
12.47280 7.20095 2.26512 -0.006652 -0.027062 0.181035
11.08716 4.80096 2.26506 0.015357 0.008658 0.174061
9.70119 7.20112 2.26558 0.002680 -0.009841 0.229226
2.77238 4.80034 2.26632 0.049823 -0.046641 0.305678
11.08684 9.60153 2.26506 -0.018862 -0.007493 0.175777
4.15750 2.40099 2.26611 -0.021944 0.049261 0.285504
2.77206 0.00004 2.26496 0.020531 0.000008 0.163504
1.38685 2.40086 2.26567 0.089932 0.042732 0.240954
8.31539 4.80103 2.26499 0.007750 0.015150 0.163113
6.92963 7.20116 2.26503 0.016105 -0.003657 0.169154
5.54297 4.80046 2.26595 -0.056725 -0.035254 0.261129
4.15770 7.20041 2.26539 -0.002092 -0.080123 0.204072
9.70137 2.40008 2.26501 0.022615 -0.031198 0.170184
8.31552 0.00020 2.26504 0.017788 0.011837 0.171388
6.92881 2.40067 2.26531 -0.065609 0.022718 0.197817
11.08695 0.00022 2.26494 -0.001988 0.015608 0.157981
5.53386 3.19811 4.53527 0.000084 0.004836 0.013491
4.15989 5.58849 4.54114 0.001926 -0.003197 0.021904
2.78492 3.20190 4.54944 0.001830 0.001944 0.016901
12.47347 5.59683 4.52300 0.003802 -0.004487 0.032924
6.93560 0.79635 4.51641 -0.000974 0.006160 0.034784
11.09141 7.99607 4.52070 0.006224 0.006792 0.025578
4.15908 0.79096 4.52048 0.001122 0.010126 0.035197
13.86399 7.99714 4.51554 0.001868 0.000128 0.035125
9.70274 5.59326 4.52416 0.001303 -0.009078 0.024128
8.32198 3.18918 4.51024 -0.004931 -0.001302 0.035010
6.93407 5.60022 4.51689 -0.005944 -0.008831 0.033198
11.09202 3.19310 4.51618 -0.001071 -0.002523 0.037278
8.31592 7.99587 4.52212 -0.007838 0.006348 0.026262
1.38592 0.79731 4.51568 -0.001321 0.004651 0.031842
5.54211 8.00001 4.51329 -0.003443 -0.000943 0.036843
9.70374 0.79452 4.52698 0.001925 0.005317 0.026063
6.95756 3.98602 6.78150 -0.009870 0.013610 0.034790
5.55674 1.56502 6.81326 -0.008173 0.017675 0.001925
4.15967 3.98151 6.88478 0.008544 -0.004579 -0.138851
8.32307 1.58479 6.83369 0.001112 0.004974 -0.010594
5.55926 6.40886 6.81142 -0.005240 -0.026087 0.010528
15.24844 8.79106 6.82694 0.003549 0.008017 -0.021144
13.85126 6.40496 6.81990 0.007534 -0.013473 -0.009322
12.47887 8.78771 6.82413 -0.003738 -0.000540 -0.022409
2.76620 1.56618 6.81592 0.009656 0.017077 -0.001628
12.45459 3.99079 6.82003 0.017966 -0.002000 -0.009986
11.08937 1.58740 6.82648 -0.007729 -0.004494 -0.015141
9.70866 3.98795 6.82879 -0.008866 0.003348 -0.016769
9.70537 8.78236 6.82531 -0.004653 0.001107 -0.020580
8.32352 6.39101 6.83730 -0.007674 -0.009097 0.002985
6.93296 8.78819 6.82347 0.001756 -0.002325 -0.023167
11.08705 6.39080 6.82785 -0.001586 -0.000923 -0.020901
7.21952 3.38617 9.60964 0.159463 -0.196899 -0.035999
7.21586 4.89038 9.25192 0.273358 0.392467 -0.549579
5.18276 4.14018 9.39127 -0.299544 0.007321 -0.126006
3.78633 4.90640 9.32087 -0.017474 -0.003857 0.040893
6.77630 4.23212 9.82991 -0.667776 -0.120646 -1.823452
4.21654 4.05164 9.11690 -0.021992 -0.004498 0.102101
8.47413 4.46571 11.73283 0.908293 0.583941 0.107338
6.43942 5.70847 12.51026 0.032415 1.167308 -0.198704
7.04613 4.55250 11.90649 -0.396255 -1.816616 2.511496
-----------------------------------------------------------------------------------
total drift: 0.000088 0.000357 -0.002898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8962263046 eV
energy without entropy= -454.8987415423 energy(sigma->0) = -454.89706472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.797
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 0.278 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 7.836
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 0.366 0.273 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 7.838
41 0.365 0.271 7.199 7.835
42 0.366 0.274 7.199 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 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.617 0.353 2.119
66 1.152 0.638 0.353 2.143
67 1.132 0.706 0.331 2.170
68 1.167 0.622 0.349 2.137
69 0.148 0.644 0.000 0.793
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.625 0.000 0.780
73 0.525 0.695 0.121 1.341
--------------------------------------------------
tot 29.46 21.54 462.37 513.37
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): 6515.473
User time (sec): 5185.276
System time (sec): 1330.197
Elapsed time (sec): 6520.615
Maximum memory used (kb): 218144.
Average memory used (kb): N/A
Minor page faults: 170168
Major page faults: 0
Voluntary context switches: 3867