iterations/neb3_max1_image04_iter8_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 22:15:33
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- 5 2.77 7 2.77 10 2.77 11 2.77 3 2.77 2 2.77 18 2.77 17 2.77
19 2.77
2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.77 19 2.77
23 2.77
3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 19 2.77 25 2.77
26 2.77
4 0.167 0.917 1.000- 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77
32 2.77
5 0.917 0.417 1.000- 1 2.77 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 24 2.77 20 2.78
18 2.78
6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 8 2.77 5 2.77 7 2.77 24 2.77 29 2.77
32 2.77
7 0.667 0.417 1.000- 14 2.77 3 2.77 5 2.77 1 2.77 13 2.77 6 2.77 18 2.77 29 2.77
25 2.77
8 0.167 0.167 1.000- 2 2.77 4 2.77 6 2.77 5 2.77 15 2.77 16 2.77 24 2.78 22 2.78
23 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 10 2.77 4 2.77 12 2.77 11 2.77 32 2.77 30 2.77
28 2.77
10 0.917 0.667 1.000- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.77 20 2.78 28 2.78
17 2.78
11 0.667 0.917 1.000- 10 2.77 15 2.77 1 2.77 2 2.77 13 2.77 9 2.77 17 2.77 21 2.77
30 2.77
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 16 2.77 9 2.77 14 2.77 26 2.77 28 2.77
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 15 2.77 11 2.77 14 2.77 7 2.77 29 2.77 30 2.77
31 2.77
14 0.417 0.417 1.000- 3 2.77 7 2.77 15 2.77 16 2.77 13 2.77 12 2.77 31 2.77 25 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 13 2.77 2 2.77 14 2.77 16 2.77 8 2.77 21 2.77 31 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 22 2.77 20 2.77
27 2.77
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 21 2.77 28 2.77 30 2.77
20 2.77 11 2.77 1 2.77 10 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 19 2.77 17 2.77 25 2.77 24 2.77 20 2.77
29 2.77 7 2.77 1 2.77 5 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 18 2.77 26 2.77 17 2.77 23 2.77
21 2.77 3 2.77 2 2.77 1 2.77
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 28 2.77 24 2.77 18 2.77 17 2.77 16 2.77
10 2.78 5 2.78 34 2.78 35 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 17 2.77 23 2.77 19 2.77 31 2.77 30 2.77
22 2.77 2 2.77 11 2.77 15 2.77
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 21 2.77 23 2.77
16 2.77 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 19 2.77 26 2.77 21 2.77 24 2.77 22 2.77
32 2.77 4 2.77 2 2.77 8 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 20 2.77 22 2.77 29 2.77 23 2.77 32 2.77 18 2.77
6 2.77 5 2.77 8 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 27 2.77
29 2.77 3 2.77 7 2.77 14 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 27 2.77
32 2.77 4 2.77 3 2.77 12 2.77
27 0.250 0.500 0.078- 43 2.76 22 2.77 20 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77
16 2.77 12 2.78 33 2.78 14 2.78
28 0.000 0.750 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 32 2.77 17 2.77 30 2.77 26 2.77
9 2.77 12 2.77 10 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 30 2.77 32 2.77 48 2.77 31 2.77 24 2.77 25 2.77
18 2.77 13 2.77 6 2.77 7 2.77
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.77 32 2.77 29 2.77 31 2.77 28 2.77 21 2.77
17 2.77 13 2.77 9 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.75 37 2.76 29 2.77 27 2.77 21 2.77 22 2.77 30 2.77 25 2.77
13 2.77 14 2.77 15 2.78 33 2.78
32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 30 2.77 29 2.77 28 2.77 24 2.77 26 2.77
23 2.77 9 2.77 6 2.77 4 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.78 31 2.78 49 2.78 43 2.78
37 2.78 42 2.79 50 2.81 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.80 51 2.84
35 0.085 0.334 0.156- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
24 2.79 58 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.81
37 0.584 0.083 0.155- 30 2.75 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 2.82 56 2.82
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.77
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.155- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.834 0.833 0.155- 28 2.75 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 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.77 64 2.81 62 2.81 60 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 44 2.77 49 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
42 2.78 49 2.79 53 2.80 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.82
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 41 2.77 47 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 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 2.82
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- 32 2.76 42 2.76 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.81
49 0.420 0.415 0.234- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.80 49 2.80
33 2.81
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 2.82
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 55 2.80 43 2.80 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.81 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 53 2.80 34 2.80 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 2.82
57 0.168 0.163 0.235- 63 2.75 59 2.76 61 2.76 51 2.79 50 2.79 46 2.79 39 2.80 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 2.82
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 59 2.77 61 2.77 45 2.80 47 2.81
46 2.82
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 2.81 36 2.81
38 2.81
65 0.474 0.352 0.331- 69 0.98 66 1.55 67 2.18
66 0.395 0.509 0.319- 69 0.96 65 1.55 67 2.17 49 2.64
67 0.251 0.431 0.323- 70 0.99 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.509 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 0.338- 66 0.96 65 0.98
70 0.171 0.421 0.314- 68 0.98 67 0.99
71 0.533 0.466 0.403-
72 0.278 0.601 0.433-
73 0.399 0.470 0.409-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 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)
0.666785040 0.666719520 0.999967940
0.416754160 0.916750100 0.999971220
0.416761510 0.666712890 0.999975280
0.166779540 0.916716590 0.999991350
0.916741950 0.416726610 0.999929920
0.916752400 0.166692930 0.999969090
0.666749280 0.416750990 0.999983150
0.166771080 0.166697860 0.999936540
0.916765530 0.916749010 0.999977980
0.916758350 0.666763400 0.999942180
0.666765100 0.916726790 0.999976060
0.166764360 0.666745570 0.999958560
0.666787680 0.166716690 0.999975880
0.416787760 0.416727980 0.999956000
0.416797770 0.166720820 0.999940920
0.166781070 0.416736270 0.999937390
0.750065100 0.750066970 0.077979810
0.750053780 0.500102980 0.077981970
0.500080630 0.750064830 0.077975590
0.000132730 0.500034800 0.077967250
0.500081260 0.000067400 0.077977130
0.250047520 0.250125200 0.077963490
0.250093060 0.000051050 0.077983750
0.000074240 0.250064210 0.077964910
0.500066400 0.500107880 0.077994240
0.250115100 0.750049890 0.077987440
0.250048720 0.500038790 0.077993670
0.000100590 0.750036280 0.077993860
0.750095820 0.250010060 0.077980120
0.750107620 0.000083830 0.077987620
0.500079970 0.250073360 0.077989170
0.000032580 0.000065150 0.077997140
0.332668620 0.333143060 0.155989120
0.084302420 0.582006200 0.156194980
0.084544170 0.333525770 0.156427120
0.833723380 0.582952740 0.155558560
0.584198690 0.082968880 0.155355960
0.584094700 0.832820750 0.155505770
0.334035580 0.082438660 0.155469190
0.834134540 0.832919680 0.155337660
0.583962150 0.582612590 0.155630610
0.584627950 0.332201790 0.155162770
0.333880650 0.583274880 0.155386240
0.834272650 0.332606790 0.155337750
0.333796200 0.832797820 0.155561000
0.083568890 0.083077250 0.155325930
0.083384710 0.833214140 0.155273210
0.833957170 0.082780760 0.155735760
0.420107670 0.415206800 0.233543940
0.419861840 0.162971350 0.234468130
0.168051550 0.414655630 0.236916310
0.668320190 0.165066100 0.235186090
0.167825370 0.667498260 0.234445480
0.917681150 0.915588410 0.234968450
0.915912450 0.667085310 0.234718920
0.668062380 0.915243150 0.234863910
0.168062920 0.163102870 0.234536470
0.915647790 0.415671540 0.234695450
0.917683540 0.165351070 0.234934330
0.668146200 0.415358850 0.235020230
0.418178310 0.914698660 0.234903980
0.418056310 0.665659190 0.235310830
0.167785710 0.915313620 0.234851040
0.667332580 0.665629740 0.234994210
0.473871530 0.351636610 0.331427090
0.395045890 0.508700490 0.318645580
0.251362790 0.430531700 0.323441650
0.086136020 0.509242160 0.320869540
0.390184080 0.441147690 0.338268520
0.170694640 0.420944450 0.313796740
0.532731410 0.465638740 0.403351500
0.278163180 0.600547260 0.432531940
0.398528550 0.469791250 0.408732800
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)
0.66678504 0.66671952 0.99996794
0.41675416 0.91675010 0.99997122
0.41676151 0.66671289 0.99997528
0.16677954 0.91671659 0.99999135
0.91674195 0.41672661 0.99992992
0.91675240 0.16669293 0.99996909
0.66674928 0.41675099 0.99998315
0.16677108 0.16669786 0.99993654
0.91676553 0.91674901 0.99997798
0.91675835 0.66676340 0.99994218
0.66676510 0.91672679 0.99997606
0.16676436 0.66674557 0.99995856
0.66678768 0.16671669 0.99997588
0.41678776 0.41672798 0.99995600
0.41679777 0.16672082 0.99994092
0.16678107 0.41673627 0.99993739
0.75006510 0.75006697 0.07797981
0.75005378 0.50010298 0.07798197
0.50008063 0.75006483 0.07797559
0.00013273 0.50003480 0.07796725
0.50008126 0.00006740 0.07797713
0.25004752 0.25012520 0.07796349
0.25009306 0.00005105 0.07798375
0.00007424 0.25006421 0.07796491
0.50006640 0.50010788 0.07799424
0.25011510 0.75004989 0.07798744
0.25004872 0.50003879 0.07799367
0.00010059 0.75003628 0.07799386
0.75009582 0.25001006 0.07798012
0.75010762 0.00008383 0.07798762
0.50007997 0.25007336 0.07798917
0.00003258 0.00006515 0.07799714
0.33266862 0.33314306 0.15598912
0.08430242 0.58200620 0.15619498
0.08454417 0.33352577 0.15642712
0.83372338 0.58295274 0.15555856
0.58419869 0.08296888 0.15535596
0.58409470 0.83282075 0.15550577
0.33403558 0.08243866 0.15546919
0.83413454 0.83291968 0.15533766
0.58396215 0.58261259 0.15563061
0.58462795 0.33220179 0.15516277
0.33388065 0.58327488 0.15538624
0.83427265 0.33260679 0.15533775
0.33379620 0.83279782 0.15556100
0.08356889 0.08307725 0.15532593
0.08338471 0.83321414 0.15527321
0.83395717 0.08278076 0.15573576
0.42010767 0.41520680 0.23354394
0.41986184 0.16297135 0.23446813
0.16805155 0.41465563 0.23691631
0.66832019 0.16506610 0.23518609
0.16782537 0.66749826 0.23444548
0.91768115 0.91558841 0.23496845
0.91591245 0.66708531 0.23471892
0.66806238 0.91524315 0.23486391
0.16806292 0.16310287 0.23453647
0.91564779 0.41567154 0.23469545
0.91768354 0.16535107 0.23493433
0.66814620 0.41535885 0.23502023
0.41817831 0.91469866 0.23490398
0.41805631 0.66565919 0.23531083
0.16778571 0.91531362 0.23485104
0.66733258 0.66562974 0.23499421
0.47387153 0.35163661 0.33142709
0.39504589 0.50870049 0.31864558
0.25136279 0.43053170 0.32344165
0.08613602 0.50924216 0.32086954
0.39018408 0.44114769 0.33826852
0.17069464 0.42094445 0.31379674
0.53273141 0.46563874 0.40335150
0.27816318 0.60054726 0.43253194
0.39852855 0.46979125 0.40873280
position of ions in cartesian coordinates (Angst):
11.08850537 6.40153217 29.05147859
9.70247003 8.80221004 29.05157388
8.31648274 6.40146851 29.05169183
6.93084065 8.80188829 29.05215871
12.47392944 4.00121598 29.05037402
11.08799610 1.60050834 29.05151200
9.70242086 4.00145007 29.05192048
2.77305554 1.60055568 29.05056634
15.24604004 8.80219958 29.05177028
13.86017770 6.40195348 29.05073020
12.47418710 8.80198623 29.05171450
5.54497050 6.40178229 29.05120608
8.31679396 1.60073647 29.05170927
6.93099493 4.00122914 29.05113170
5.54520372 1.60077613 29.05069359
4.15924172 4.00130873 29.05059104
12.47385549 7.20179579 2.26550141
11.08806711 4.80175729 2.26556417
9.70229081 7.20177525 2.26537881
2.77338947 4.80110265 2.26513651
5.54472455 0.00064714 2.26542355
4.15880838 2.40158637 2.26502728
2.77303974 0.00049016 2.26561588
1.38704153 2.40100077 2.26506853
8.31650919 4.80180433 2.26592064
6.93086515 7.20163180 2.26572308
5.54420518 4.80114096 2.26590408
4.15890384 7.20150112 2.26590960
9.70215560 2.40048085 2.26551042
8.31683287 0.00080490 2.26572831
6.93060578 2.40108863 2.26577334
0.00072237 0.00062554 2.26600489
5.53502561 3.19868543 4.53185987
4.16097476 5.58815409 4.53784060
2.78621618 3.20236003 4.54458483
12.47497709 5.59724233 4.51935107
6.93688629 0.79662877 4.51346505
11.09249970 7.99635928 4.51781739
4.16041366 0.79153785 4.51675465
13.86521481 7.99730916 4.51293339
9.70401371 5.59397636 4.52144429
8.32325562 3.18964779 4.50785241
6.93505650 5.60033536 4.51434475
11.09328654 3.19353641 4.51293600
8.31733815 7.99613912 4.51942195
1.38705451 0.79766929 4.51259260
5.54335886 8.00013643 4.51106096
9.70489074 0.79482253 4.52449915
6.95936985 3.98662347 6.78501430
5.55838976 1.56477545 6.81186425
4.16179348 3.98133139 6.88298978
8.32463478 1.58488827 6.83272272
5.56090632 6.40900927 6.81120621
15.24975770 8.79105603 6.82639975
13.85258379 6.40504431 6.81915030
12.48034542 8.78774101 6.82336261
2.76744939 1.56603825 6.81384969
12.45594987 3.99108569 6.81846844
11.09088102 1.58762442 6.82540848
9.71019111 3.98808338 6.82790408
9.70688738 8.78251306 6.82452674
8.32499693 6.39135137 6.83634671
6.93421866 8.78841763 6.82298871
11.08853475 6.39106860 6.82714814
7.20304622 3.37625194 9.62875571
7.19979000 4.88430660 9.25742204
5.17346506 4.13376606 9.39675943
3.77793989 4.88950746 9.32203344
6.77141203 4.23569589 9.82751574
4.22595891 4.04171373 9.11655155
8.48758493 4.47084761 11.71833316
6.41307106 5.76617676 12.56609526
7.02271048 4.51071809 11.87467289
--------------------------------------------------------------------------------------------------------
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 4769 (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) : 0.4218461E+04 (-0.2538432E+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 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14396.399539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004092 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627455
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400567.92029672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11045824
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00086317
eigenvalues EBANDS = 2460.54297628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.46088294 eV
energy without entropy = 4218.46001977 energy(sigma->0) = 4218.46059522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4323105E+04 (-0.3930758E+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 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14396.399539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004092 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627455
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400567.92029672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11045824
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00261284
eigenvalues EBANDS = -1862.55826570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.64383504 eV
energy without entropy = -104.64122220 energy(sigma->0) = -104.64296410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3212584E+03 (-0.3007812E+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 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14396.399539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004092 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627455
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400567.92029672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11045824
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01302282
eigenvalues EBANDS = -2183.83231100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.90224469 eV
energy without entropy = -425.91526751 energy(sigma->0) = -425.90658563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8620542E+01 (-0.8479906E+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 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14396.399539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004092 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627455
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400567.92029672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11045824
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01626935
eigenvalues EBANDS = -2192.45609957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52278673 eV
energy without entropy = -434.53905607 energy(sigma->0) = -434.52820984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2938987E+00 (-0.2932156E+00)
number of electron 674.0000014 magnetization 69.8863785
augmentation part 188.3499246 magnetization 53.5857556
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14396.399539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99381E+01 rms(broyden)= 0.99377E+01
rms(prec ) = 0.10013E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627455
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400567.92029672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11045824
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01604842
eigenvalues EBANDS = -2192.74977738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81668547 eV
energy without entropy = -434.83273389 energy(sigma->0) = -434.82203494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9680
total energy-change (2. order) : 0.4347710E+02 (-0.1058250E+02)
number of electron 674.0000016 magnetization 67.5457395
augmentation part 200.0009155 magnetization 51.3196167
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.001295 electrons x Angstroem
Tr[quadrupol] -14381.102851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029331 eV
added-field ion interaction 6.211220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76873E+01 rms(broyden)= 0.76864E+01
rms(prec ) = 0.83798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.83407095
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399706.61305501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.31829061
PAW double counting = 52037.76165037 -50330.01402678
entropy T*S EENTRO = 0.00440640
eigenvalues EBANDS = -2931.84960424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.33958397 eV
energy without entropy = -391.34399037 energy(sigma->0) = -391.34105277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.4555909E+03 (-0.4575574E+02)
number of electron 674.0000013 magnetization 66.1184992
augmentation part 180.8979346 magnetization 44.7533253
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.324014 electrons x Angstroem
Tr[quadrupol] -14398.083675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.569303 eV
added-field ion interaction -307.658509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15086E+02 rms(broyden)= 0.15085E+02
rms(prec ) = 0.20605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5409
0.9400 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1044.42437046
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400666.58267424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.91773824
PAW double counting = 55263.72685433 -53582.39888984
entropy T*S EENTRO = -0.00467160
eigenvalues EBANDS = -2075.23186111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93045004 eV
energy without entropy = -846.92577844 energy(sigma->0) = -846.92889284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9983
total energy-change (2. order) : 0.3543549E+03 (-0.1173823E+02)
number of electron 674.0000015 magnetization 62.8058848
augmentation part 195.0777167 magnetization 51.4622212
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.329565 electrons x Angstroem
Tr[quadrupol] -14404.250735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051716 eV
added-field ion interaction 43.949968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89178E+01 rms(broyden)= 0.89174E+01
rms(prec ) = 0.10047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
1.3451 0.3382 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.55043443
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400457.53453465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.71145785
PAW double counting = 57065.88366509 -55408.11561975
entropy T*S EENTRO = 0.00071070
eigenvalues EBANDS = -2258.29034542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.57554804 eV
energy without entropy = -492.57625873 energy(sigma->0) = -492.57578494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.8068084E+02 (-0.7288661E+01)
number of electron 674.0000015 magnetization 59.7690592
augmentation part 200.5492727 magnetization 49.0228358
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.628717 electrons x Angstroem
Tr[quadrupol] -14379.745909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011564 eV
added-field ion interaction -26.410407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57630E+01 rms(broyden)= 0.57628E+01
rms(prec ) = 0.75755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
1.8104 0.6139 0.3477 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.23021160
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399741.43226700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34058314
PAW double counting = 60310.70602506 -58688.89888147
entropy T*S EENTRO = -0.03205997
eigenvalues EBANDS = -2794.02699864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89470356 eV
energy without entropy = -411.86264359 energy(sigma->0) = -411.88401691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.2637628E+02 (-0.3389934E+01)
number of electron 674.0000015 magnetization 57.9663837
augmentation part 200.2829978 magnetization 43.5700792
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.297711 electrons x Angstroem
Tr[quadrupol] -14403.531323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.154454 eV
added-field ion interaction -82.808449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39532E+01 rms(broyden)= 0.39531E+01
rms(prec ) = 0.55466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.9298 0.5884 0.5884 0.3266 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1270.68927918
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400333.30301117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42090888
PAW double counting = 61473.26899786 -59849.91166615
entropy T*S EENTRO = -0.01782823
eigenvalues EBANDS = -2124.88378372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51841962 eV
energy without entropy = -385.50059139 energy(sigma->0) = -385.51247687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.7209671E+01 (-0.1949227E+01)
number of electron 674.0000016 magnetization 56.6783889
augmentation part 199.8400840 magnetization 38.8187701
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.910490 electrons x Angstroem
Tr[quadrupol] -14413.930553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024253 eV
added-field ion interaction -40.963350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37059E+01 rms(broyden)= 0.37056E+01
rms(prec ) = 0.45188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.1074 0.5695 0.5695 0.3685 0.1207 0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.66457952
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400531.70083523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.72884105
PAW double counting = 61905.45323958 -60283.12027261
entropy T*S EENTRO = -0.00029829
eigenvalues EBANDS = -1961.55268651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.30874877 eV
energy without entropy = -378.30845048 energy(sigma->0) = -378.30864934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10062
total energy-change (2. order) : 0.3008376E+01 (-0.6691185E+00)
number of electron 674.0000015 magnetization 55.4177918
augmentation part 200.5325606 magnetization 39.8661456
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.050050 electrons x Angstroem
Tr[quadrupol] -14406.706555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.251751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27012E+01 rms(broyden)= 0.27007E+01
rms(prec ) = 0.33722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6545
2.0756 0.5853 0.5853 0.4725 0.4725 0.1204 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40035851
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400356.96956331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07300419
PAW double counting = 62380.79172944 -60764.76707506
entropy T*S EENTRO = -0.00464922
eigenvalues EBANDS = -2163.04286095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.30037267 eV
energy without entropy = -375.29572345 energy(sigma->0) = -375.29882293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.2422031E+01 (-0.3075479E+00)
number of electron 674.0000015 magnetization 54.5871052
augmentation part 200.8396436 magnetization 39.0573747
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.360621 electrons x Angstroem
Tr[quadrupol] -14399.629640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003805 eV
added-field ion interaction 10.844696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21661E+01 rms(broyden)= 0.21660E+01
rms(prec ) = 0.27581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6295
2.0756 0.6639 0.6639 0.4705 0.4705 0.1205 0.3213 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.49307338
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400204.53845268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05275305
PAW double counting = 62144.43839274 -60527.10661451
entropy T*S EENTRO = -0.00270796
eigenvalues EBANDS = -2327.43346963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.87834188 eV
energy without entropy = -372.87563392 energy(sigma->0) = -372.87743922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) : 0.5653839E+00 (-0.1411294E+00)
number of electron 674.0000015 magnetization 52.5592524
augmentation part 200.9275975 magnetization 37.0338936
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.538833 electrons x Angstroem
Tr[quadrupol] -14395.403850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008494 eV
added-field ion interaction 21.026983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14148E+01 rms(broyden)= 0.14148E+01
rms(prec ) = 0.16611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
2.0844 0.9044 0.9044 0.4960 0.4960 0.4163 0.1205 0.2711 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.67067160
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400111.96649752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.17842674
PAW double counting = 62105.10708798 -60487.73002458
entropy T*S EENTRO = -0.01584001
eigenvalues EBANDS = -2427.77546596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.31295802 eV
energy without entropy = -372.29711800 energy(sigma->0) = -372.30767801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) :-0.6563673E+01 (-0.1916140E+00)
number of electron 674.0000015 magnetization 50.6200730
augmentation part 201.1246597 magnetization 35.4303337
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.813870 electrons x Angstroem
Tr[quadrupol] -14387.136074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019378 eV
added-field ion interaction 48.757831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15488E+01 rms(broyden)= 0.15487E+01
rms(prec ) = 0.18272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6502
1.9751 0.9778 0.9778 0.6193 0.6193 0.3749 0.3749 0.1205 0.2610 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.39063498
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399942.01717250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19677399
PAW double counting = 62127.77561173 -60511.22493357
entropy T*S EENTRO = -0.01393026
eigenvalues EBANDS = -2626.20229904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87663094 eV
energy without entropy = -378.86270068 energy(sigma->0) = -378.87198752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10604
total energy-change (2. order) :-0.3974794E+01 (-0.1805823E+00)
number of electron 674.0000015 magnetization 48.3783486
augmentation part 200.6426718 magnetization 33.1147150
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.849492 electrons x Angstroem
Tr[quadrupol] -14387.782767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021112 eV
added-field ion interaction 35.684450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10380E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.11425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
1.6406 1.3357 1.3357 0.7114 0.7114 0.5103 0.1205 0.3488 0.3488 0.2725
0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.31552095
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399990.09560053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.78793966
PAW double counting = 62008.43435042 -60388.90693446
entropy T*S EENTRO = -0.00731586
eigenvalues EBANDS = -2569.59806852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85142462 eV
energy without entropy = -382.84410876 energy(sigma->0) = -382.84898600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.4965848E+01 (-0.1653953E+00)
number of electron 674.0000015 magnetization 46.3064177
augmentation part 200.3918175 magnetization 31.7575478
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.901416 electrons x Angstroem
Tr[quadrupol] -14387.978102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023772 eV
added-field ion interaction 32.486612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92550E+00 rms(broyden)= 0.92547E+00
rms(prec ) = 0.96627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
1.8616 1.8616 1.0408 0.6933 0.6933 0.6433 0.3670 0.3670 0.1205 0.2704
0.2334 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.11502263
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400006.71299250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72531585
PAW double counting = 61917.10963113 -60295.96670912
entropy T*S EENTRO = -0.00944900
eigenvalues EBANDS = -2553.29677492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.81727220 eV
energy without entropy = -387.80782320 energy(sigma->0) = -387.81412254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.3207752E+01 (-0.6556289E-01)
number of electron 674.0000015 magnetization 46.0902139
augmentation part 200.7898287 magnetization 32.0770850
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.063431 electrons x Angstroem
Tr[quadrupol] -14385.965492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033085 eV
added-field ion interaction 35.152692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10898E+01 rms(broyden)= 0.10879E+01
rms(prec ) = 0.11634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
1.8155 1.8155 1.0010 0.6895 0.6895 0.7050 0.3738 0.3738 0.1205 0.2673
0.2347 0.1937 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.77178998
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399966.60033293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.54708723
PAW double counting = 61898.10813550 -60277.22756903
entropy T*S EENTRO = -0.00827563
eigenvalues EBANDS = -2596.83454311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02502427 eV
energy without entropy = -391.01674864 energy(sigma->0) = -391.02226572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) : 0.1686239E+01 (-0.1235610E-01)
number of electron 674.0000015 magnetization 43.5492465
augmentation part 200.5386423 magnetization 29.3108492
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.076040 electrons x Angstroem
Tr[quadrupol] -14387.219118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033874 eV
added-field ion interaction 61.253581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74921E+00 rms(broyden)= 0.74880E+00
rms(prec ) = 0.77924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6495
1.9899 1.9899 0.9171 0.6829 0.6829 0.6549 0.3953 0.3953 0.1205 0.2927
0.2927 0.2833 0.1926 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.87188932
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399971.78082381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.95294491
PAW double counting = 61898.92808983 -60278.22706364
entropy T*S EENTRO = -0.01252008
eigenvalues EBANDS = -2617.28998536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.33878511 eV
energy without entropy = -389.32626503 energy(sigma->0) = -389.33461175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12313
total energy-change (2. order) :-0.5529926E+01 (-0.9334755E-01)
number of electron 674.0000015 magnetization 40.4784018
augmentation part 201.0179439 magnetization 27.7720319
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.303898 electrons x Angstroem
Tr[quadrupol] -14384.388928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049739 eV
added-field ion interaction 82.005087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13878E+01 rms(broyden)= 0.13859E+01
rms(prec ) = 0.15179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1820 2.1820 0.9564 0.9564 0.7191 0.7191 0.6367 0.3819 0.3819 0.3432
0.1205 0.2666 0.2170 0.1933 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.60753070
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399896.38377300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.78361081
PAW double counting = 61831.99083204 -60211.47552539
entropy T*S EENTRO = -0.01159370
eigenvalues EBANDS = -2715.59847605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.86871087 eV
energy without entropy = -394.85711717 energy(sigma->0) = -394.86484631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.1662192E+01 (-0.9352440E-01)
number of electron 674.0000015 magnetization 37.9764970
augmentation part 200.9374849 magnetization 25.8823407
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.352143 electrons x Angstroem
Tr[quadrupol] -14383.594769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053488 eV
added-field ion interaction 89.073630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11116E+01 rms(broyden)= 0.11112E+01
rms(prec ) = 0.12313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
2.3351 2.3351 1.1131 1.1131 0.6933 0.6933 0.5695 0.5171 0.3716 0.3716
0.1205 0.2690 0.2437 0.1899 0.1842 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.67232440
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399873.32820818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.39791106
PAW double counting = 61785.53439303 -60165.30675914
entropy T*S EENTRO = -0.01290537
eigenvalues EBANDS = -2745.70634196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.53090244 eV
energy without entropy = -396.51799707 energy(sigma->0) = -396.52660065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) :-0.2511914E+01 (-0.6492761E-01)
number of electron 674.0000015 magnetization 36.5634783
augmentation part 200.6870609 magnetization 24.8606444
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.338301 electrons x Angstroem
Tr[quadrupol] -14383.556227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052398 eV
added-field ion interaction 84.168773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90279E+00 rms(broyden)= 0.90198E+00
rms(prec ) = 0.99665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
2.3637 2.3637 1.1389 1.1389 0.6899 0.6899 0.5498 0.5498 0.3700 0.3700
0.2679 0.1205 0.2333 0.1932 0.1799 0.1799 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.76855733
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399881.00138583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.45152054
PAW double counting = 61711.19276607 -60090.50444202
entropy T*S EENTRO = -0.01309533
eigenvalues EBANDS = -2734.15542087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.04281637 eV
energy without entropy = -399.02972105 energy(sigma->0) = -399.03845127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.2145734E+01 (-0.2544627E-01)
number of electron 674.0000015 magnetization 33.2017103
augmentation part 200.5997397 magnetization 21.9666614
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.281032 electrons x Angstroem
Tr[quadrupol] -14383.736536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048010 eV
added-field ion interaction 76.744882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83941E+00 rms(broyden)= 0.83931E+00
rms(prec ) = 0.93628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
2.7208 2.3908 1.2402 1.2402 0.6680 0.6680 0.6291 0.6291 0.4726 0.4726
0.3700 0.3700 0.1205 0.2643 0.2608 0.2014 0.1962 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.34905479
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399891.23231435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.72143137
PAW double counting = 61667.26105209 -60046.16206944
entropy T*S EENTRO = -0.01435595
eigenvalues EBANDS = -2717.33003302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.18855078 eV
energy without entropy = -401.17419483 energy(sigma->0) = -401.18376546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13294
total energy-change (2. order) :-0.3534401E+01 (-0.1038666E+00)
number of electron 674.0000015 magnetization 27.6659953
augmentation part 200.4875176 magnetization 17.5701263
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.156910 electrons x Angstroem
Tr[quadrupol] -14383.846595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039157 eV
added-field ion interaction 58.953524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84934E+00 rms(broyden)= 0.84931E+00
rms(prec ) = 0.99183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
4.3254 2.3879 1.5509 1.5509 0.7043 0.7043 0.7126 0.7126 0.5166 0.3715
0.3715 0.3557 0.3557 0.1205 0.2561 0.2561 0.1946 0.1946 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.56654920
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399901.45659137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.93294208
PAW double counting = 61613.00932931 -59991.65109990
entropy T*S EENTRO = -0.01405500
eigenvalues EBANDS = -2690.32871003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.72295197 eV
energy without entropy = -404.70889697 energy(sigma->0) = -404.71826697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14189
total energy-change (2. order) :-0.4141032E+01 (-0.2138405E+00)
number of electron 674.0000015 magnetization 26.4197546
augmentation part 200.2237511 magnetization 18.6211294
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.900177 electrons x Angstroem
Tr[quadrupol] -14388.117119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023706 eV
added-field ion interaction 78.100560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77886E+00 rms(broyden)= 0.77881E+00
rms(prec ) = 0.90998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8075
4.4104 2.4470 1.5829 1.5829 0.7067 0.7067 0.7057 0.7057 0.4741 0.3826
0.3826 0.3534 0.3534 0.1205 0.2600 0.2600 0.1943 0.1943 0.1668 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.72903650
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399955.43793082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29464306
PAW double counting = 61506.37048545 -59884.25822544
entropy T*S EENTRO = -0.01952615
eigenvalues EBANDS = -2656.76115015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86398382 eV
energy without entropy = -408.84445768 energy(sigma->0) = -408.85747511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) :-0.8019036E+00 (-0.1163923E-01)
number of electron 674.0000015 magnetization 26.5823182
augmentation part 199.9383252 magnetization 19.8939260
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.846124 electrons x Angstroem
Tr[quadrupol] -14389.578937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020945 eV
added-field ion interaction 86.033442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82706E+00 rms(broyden)= 0.82551E+00
rms(prec ) = 0.91847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8057
4.8850 2.3919 1.5798 1.5798 0.7070 0.7070 0.7258 0.7258 0.5353 0.3772
0.3772 0.3835 0.3257 0.1205 0.2649 0.2649 0.2147 0.1927 0.1927 0.1665
0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.66467977
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399972.78465177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49462395
PAW double counting = 61477.19626451 -59854.86791829
entropy T*S EENTRO = -0.02557554
eigenvalues EBANDS = -2647.56199376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66588740 eV
energy without entropy = -409.64031187 energy(sigma->0) = -409.65736222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) :-0.1922890E+00 (-0.3009396E-02)
number of electron 674.0000015 magnetization 25.8613443
augmentation part 200.0406131 magnetization 18.8156562
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.857581 electrons x Angstroem
Tr[quadrupol] -14389.983157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021516 eV
added-field ion interaction 94.874522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76957E+00 rms(broyden)= 0.76948E+00
rms(prec ) = 0.86031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
5.2464 2.4376 1.6210 1.6210 0.7087 0.7087 0.7527 0.7527 0.4630 0.5402
0.5402 0.3762 0.3762 0.3185 0.3185 0.1205 0.2684 0.2446 0.1667 0.1942
0.1942 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.50518876
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399974.88738212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21752857
PAW double counting = 61486.71275309 -59864.44936227
entropy T*S EENTRO = -0.02620514
eigenvalues EBANDS = -2654.14938108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85817644 eV
energy without entropy = -409.83197131 energy(sigma->0) = -409.84944140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12722
total energy-change (2. order) :-0.4115708E+00 (-0.1794833E-01)
number of electron 674.0000015 magnetization 26.6190526
augmentation part 199.8362862 magnetization 20.2959899
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.689460 electrons x Angstroem
Tr[quadrupol] -14391.354504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013907 eV
added-field ion interaction 78.332316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10242E+01 rms(broyden)= 0.10238E+01
rms(prec ) = 0.10895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
5.1613 2.4826 1.6652 1.6652 0.7644 0.7892 0.7892 0.7039 0.7039 0.5855
0.5855 0.3809 0.3809 0.1205 0.3306 0.2965 0.2965 0.2560 0.2560 0.1946
0.1946 0.1666 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.97059189
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400011.25489456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69103539
PAW double counting = 61479.87754703 -59857.48613427
entropy T*S EENTRO = -0.02534603
eigenvalues EBANDS = -2601.26123043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26974727 eV
energy without entropy = -410.24440124 energy(sigma->0) = -410.26129859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) : 0.5253400E+00 (-0.1366444E-01)
number of electron 674.0000015 magnetization 27.7871465
augmentation part 199.8093894 magnetization 21.0953857
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.530323 electrons x Angstroem
Tr[quadrupol] -14392.318499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008228 eV
added-field ion interaction 60.252144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11715E+01 rms(broyden)= 0.11715E+01
rms(prec ) = 0.12331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8148
5.0439 2.4889 1.6737 1.6737 1.0412 0.7585 0.7585 0.7013 0.7013 0.5682
0.5682 0.3796 0.3796 0.3835 0.3835 0.3636 0.3217 0.1205 0.2656 0.2456
0.1947 0.1947 0.1668 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.89609864
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400044.58450595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79025983
PAW double counting = 61507.19242123 -59884.87493710
entropy T*S EENTRO = -0.02561933
eigenvalues EBANDS = -2549.35680832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74440728 eV
energy without entropy = -409.71878795 energy(sigma->0) = -409.73586750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) : 0.8570841E+00 (-0.1457136E-01)
number of electron 674.0000015 magnetization 29.4308565
augmentation part 199.8103606 magnetization 22.1569465
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.446470 electrons x Angstroem
Tr[quadrupol] -14392.811205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005832 eV
added-field ion interaction 50.725313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12779E+01 rms(broyden)= 0.12779E+01
rms(prec ) = 0.13373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8172
4.9009 2.4587 1.4208 1.6280 1.6280 0.7369 0.7369 0.7067 0.7067 0.6976
0.6976 0.5438 0.5438 0.3733 0.3733 0.3402 0.3402 0.1205 0.2627 0.2506
0.2270 0.1949 0.1949 0.1667 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.37166409
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400063.90161674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15012696
PAW double counting = 61536.15321028 -59913.96127551
entropy T*S EENTRO = -0.02454405
eigenvalues EBANDS = -2519.89357197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88732320 eV
energy without entropy = -408.86277916 energy(sigma->0) = -408.87914185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12549
total energy-change (2. order) : 0.1188467E+01 (-0.2070104E-01)
number of electron 674.0000015 magnetization 31.4640803
augmentation part 199.8170046 magnetization 23.3700437
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.391507 electrons x Angstroem
Tr[quadrupol] -14393.252089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004484 eV
added-field ion interaction 45.648803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13676E+01 rms(broyden)= 0.13676E+01
rms(prec ) = 0.14205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
4.7228 2.4278 1.7847 1.5725 1.5725 0.8903 0.8903 0.7016 0.7016 0.7270
0.7270 0.5814 0.5814 0.3763 0.3763 0.3271 0.3271 0.1205 0.2652 0.2456
0.2259 0.2259 0.1944 0.1944 0.1668 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.29650092
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400081.33739686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.75638538
PAW double counting = 61565.25958512 -59943.17951275
entropy T*S EENTRO = -0.01914251
eigenvalues EBANDS = -2496.69395970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.69885669 eV
energy without entropy = -407.67971417 energy(sigma->0) = -407.69247585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12832
total energy-change (2. order) : 0.1201810E+01 (-0.2263222E-01)
number of electron 674.0000015 magnetization 30.6756953
augmentation part 199.8224749 magnetization 21.7280095
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.354084 electrons x Angstroem
Tr[quadrupol] -14393.465352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003668 eV
added-field ion interaction 42.341794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.15124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
4.8877 2.4198 1.5067 1.5926 1.5926 0.8762 0.8762 0.6999 0.6999 0.7163
0.7163 0.5769 0.5769 0.2874 0.3750 0.3750 0.3299 0.3299 0.1205 0.2637
0.2585 0.2453 0.2051 0.1945 0.1945 0.1667 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.99030851
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400095.20455700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.55456746
PAW double counting = 61595.50011357 -59973.54967761
entropy T*S EENTRO = -0.01116422
eigenvalues EBANDS = -2478.99532105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.49704662 eV
energy without entropy = -406.48588240 energy(sigma->0) = -406.49332521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) :-0.3443017E+00 (-0.2759041E-02)
number of electron 674.0000015 magnetization 22.9536621
augmentation part 199.8235175 magnetization 14.2977613
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.370393 electrons x Angstroem
Tr[quadrupol] -14393.451272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004014 eV
added-field ion interaction 44.292070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14237E+01 rms(broyden)= 0.14237E+01
rms(prec ) = 0.14732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
6.1303 2.2891 1.6772 1.6772 1.3779 1.3779 1.0854 1.0854 0.6968 0.6968
0.7232 0.7232 0.6063 0.6063 0.3767 0.3767 0.3255 0.3255 0.1205 0.3176
0.2664 0.2664 0.2440 0.1667 0.1947 0.1947 0.1793 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.94023930
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400090.21146259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.32244980
PAW double counting = 61585.28762475 -59963.29191730
entropy T*S EENTRO = -0.01367236
eigenvalues EBANDS = -2486.09329365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.84134833 eV
energy without entropy = -406.82767597 energy(sigma->0) = -406.83679088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16236
total energy-change (2. order) :-0.3497581E+01 (-0.1265528E+00)
number of electron 674.0000015 magnetization 17.5928868
augmentation part 200.1167847 magnetization 11.7342002
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.560639 electrons x Angstroem
Tr[quadrupol] -14392.850018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009195 eV
added-field ion interaction 63.696477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86891E+00 rms(broyden)= 0.86740E+00
rms(prec ) = 0.91778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
7.1259 2.2880 1.9733 1.9733 1.5054 1.5054 1.1671 1.1671 0.6973 0.6973
0.7717 0.7717 0.5816 0.5816 0.3724 0.3724 0.3527 0.3527 0.1205 0.3055
0.3055 0.2702 0.2422 0.2422 0.1667 0.1949 0.1949 0.1794 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.33946425
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400029.19567393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33693038
PAW double counting = 61498.74915355 -59876.57457633
entropy T*S EENTRO = -0.02029414
eigenvalues EBANDS = -2568.19261697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33892946 eV
energy without entropy = -410.31863532 energy(sigma->0) = -410.33216475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15168
total energy-change (2. order) :-0.2035398E+01 (-0.3111629E-01)
number of electron 674.0000015 magnetization 11.7222807
augmentation part 200.1552243 magnetization 7.7776787
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.475311 electrons x Angstroem
Tr[quadrupol] -14393.681990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006609 eV
added-field ion interaction 51.165723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86007E+00 rms(broyden)= 0.85991E+00
rms(prec ) = 0.90892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
8.9238 2.2402 2.1477 2.1477 1.5221 1.5221 1.2062 1.2062 0.7963 0.7963
0.6977 0.6977 0.5649 0.5649 0.4122 0.4122 0.3726 0.3726 0.1205 0.3223
0.3223 0.3034 0.2618 0.2618 0.2432 0.1667 0.1947 0.1947 0.1793 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.81129609
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400022.49319189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65303133
PAW double counting = 61459.36916349 -59837.13598772
entropy T*S EENTRO = -0.00925662
eigenvalues EBANDS = -2562.78806564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37432723 eV
energy without entropy = -412.36507061 energy(sigma->0) = -412.37124169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15171
total energy-change (2. order) :-0.1523409E+01 (-0.2726485E-01)
number of electron 674.0000015 magnetization 9.5002510
augmentation part 200.2152756 magnetization 6.6396828
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.492723 electrons x Angstroem
Tr[quadrupol] -14394.021121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007103 eV
added-field ion interaction 50.099807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77744E+00 rms(broyden)= 0.77741E+00
rms(prec ) = 0.83339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
10.5783 2.1040 2.0540 2.0540 1.5216 1.5216 1.3097 1.3097 0.6976 0.6976
0.7792 0.7792 0.6092 0.6092 0.5048 0.5048 0.3742 0.3742 0.1205 0.3424
0.3177 0.3177 0.2891 0.2662 0.2436 0.2436 0.1667 0.1948 0.1948 0.1793
0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.74488705
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399996.58857008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82498913
PAW double counting = 61417.86514884 -59795.57137933
entropy T*S EENTRO = 0.00817300
eigenvalues EBANDS = -2588.39966863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89773628 eV
energy without entropy = -413.90590928 energy(sigma->0) = -413.90046062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13534
total energy-change (2. order) :-0.7443361E+00 (-0.1362081E-01)
number of electron 674.0000015 magnetization 11.2437230
augmentation part 200.2393610 magnetization 8.7370997
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.565351 electrons x Angstroem
Tr[quadrupol] -14393.603911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009351 eV
added-field ion interaction 55.797850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72798E+00 rms(broyden)= 0.72797E+00
rms(prec ) = 0.79652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
11.1412 2.0466 2.0591 2.0591 1.5292 1.5292 1.4504 1.4504 0.6976 0.6976
0.7656 0.7656 0.6604 0.6604 0.5666 0.5666 0.4248 0.3745 0.3745 0.3280
0.3280 0.1205 0.3083 0.2655 0.2521 0.2439 0.1667 0.1947 0.1947 0.1792
0.1902 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.44068137
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399973.97116907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53501184
PAW double counting = 61415.77884770 -59793.64515320
entropy T*S EENTRO = 0.00446281
eigenvalues EBANDS = -2617.00343753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64207236 eV
energy without entropy = -414.64653517 energy(sigma->0) = -414.64355997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13010
total energy-change (2. order) : 0.1176644E+00 (-0.8571119E-02)
number of electron 674.0000015 magnetization 8.5300208
augmentation part 200.2115913 magnetization 5.7701518
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.564389 electrons x Angstroem
Tr[quadrupol] -14393.358145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009319 eV
added-field ion interaction 55.702854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67748E+00 rms(broyden)= 0.67746E+00
rms(prec ) = 0.74842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
14.1951 2.4518 2.4518 1.9805 1.5122 1.5122 1.5043 1.5043 0.9740 0.9740
0.6970 0.6970 0.6847 0.6847 0.5662 0.4640 0.4640 0.3798 0.3798 0.3923
0.3234 0.3234 0.1205 0.3019 0.2632 0.2525 0.2434 0.1948 0.1948 0.1871
0.1793 0.1667 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.34571763
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399979.19504291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37714030
PAW double counting = 61452.67773715 -59830.83967300
entropy T*S EENTRO = 0.00769201
eigenvalues EBANDS = -2611.11666282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52440791 eV
energy without entropy = -414.53209992 energy(sigma->0) = -414.52697192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13816
total energy-change (2. order) :-0.5285365E-01 (-0.1283461E-01)
number of electron 674.0000015 magnetization 4.5592042
augmentation part 199.9473481 magnetization 3.3247620
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.348901 electrons x Angstroem
Tr[quadrupol] -14395.462207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003561 eV
added-field ion interaction 33.394102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56345E+00 rms(broyden)= 0.55880E+00
rms(prec ) = 0.57068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
16.4386 2.5414 2.5414 1.8717 1.5010 1.5010 1.5107 1.5107 0.9987 0.9987
0.6972 0.6972 0.6888 0.6888 0.5114 0.5114 0.4496 0.4496 0.3757 0.3757
0.3500 0.3210 0.3210 0.1205 0.2956 0.2647 0.2515 0.2437 0.1948 0.1948
0.1872 0.1793 0.1667 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.04272341
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -400007.09165362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86115844
PAW double counting = 61473.82413436 -59852.41865008
entropy T*S EENTRO = 0.01141435
eigenvalues EBANDS = -2560.02507215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57726157 eV
energy without entropy = -414.58867592 energy(sigma->0) = -414.58106635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13164
total energy-change (2. order) :-0.3919186E+00 (-0.8118460E-02)
number of electron 674.0000015 magnetization 4.0795396
augmentation part 200.0288738 magnetization 3.4883880
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.313043 electrons x Angstroem
Tr[quadrupol] -14396.032709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002867 eV
added-field ion interaction 28.093999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43700E+00 rms(broyden)= 0.43675E+00
rms(prec ) = 0.44256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
17.5558 2.6422 2.6422 1.4959 1.4959 1.8415 1.5131 1.5131 1.0302 1.0302
0.6973 0.6973 0.6905 0.6905 0.6720 0.6720 0.4129 0.4129 0.4242 0.3772
0.3772 0.1205 0.3273 0.3273 0.3155 0.2927 0.2618 0.2531 0.2424 0.1948
0.1948 0.1871 0.1793 0.1667 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.74331463
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399992.37153579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44276096
PAW double counting = 61469.97268022 -59848.84440649
entropy T*S EENTRO = 0.00659763
eigenvalues EBANDS = -2569.13727503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96918015 eV
energy without entropy = -414.97577778 energy(sigma->0) = -414.97137936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.2172301E+00 (-0.1872972E-02)
number of electron 674.0000015 magnetization 2.8025518
augmentation part 200.0384744 magnetization 2.2899597
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.344228 electrons x Angstroem
Tr[quadrupol] -14395.616878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003467 eV
added-field ion interaction 29.865715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38678E+00 rms(broyden)= 0.38676E+00
rms(prec ) = 0.39398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
19.9762 2.7238 2.7238 1.9296 1.4921 1.4921 1.5699 1.5699 1.1716 1.1716
0.6972 0.6972 0.7680 0.7680 0.6463 0.6463 0.5803 0.4396 0.4396 0.3786
0.3786 0.3784 0.1205 0.3263 0.3263 0.3096 0.2734 0.2651 0.2511 0.2431
0.1948 0.1948 0.1871 0.1793 0.1667 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.51443093
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399978.79564777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18031717
PAW double counting = 61478.88707909 -59857.95665782
entropy T*S EENTRO = 0.00569751
eigenvalues EBANDS = -2584.24031311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18641027 eV
energy without entropy = -415.19210778 energy(sigma->0) = -415.18830944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11641
total energy-change (2. order) :-0.2680231E+00 (-0.3916399E-02)
number of electron 674.0000015 magnetization 1.8957102
augmentation part 200.0794834 magnetization 1.6195611
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.379685 electrons x Angstroem
Tr[quadrupol] -14395.211774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004218 eV
added-field ion interaction 30.676305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29385E+00 rms(broyden)= 0.29383E+00
rms(prec ) = 0.30093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
20.9323 2.7557 2.7557 1.9212 1.4917 1.4917 1.6227 1.6227 1.1979 1.1979
0.8316 0.8316 0.6970 0.6970 0.6512 0.6512 0.5883 0.4451 0.4451 0.4115
0.3777 0.3777 0.3245 0.3245 0.3222 0.1205 0.2890 0.2641 0.2519 0.2436
0.2109 0.1948 0.1948 0.1871 0.1793 0.1667 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.32426954
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399958.58980313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87700691
PAW double counting = 61467.18628290 -59846.35125974
entropy T*S EENTRO = 0.00347035
eigenvalues EBANDS = -2605.12308390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45443335 eV
energy without entropy = -415.45790371 energy(sigma->0) = -415.45559014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11492
total energy-change (2. order) :-0.1097911E+00 (-0.2764036E-02)
number of electron 674.0000015 magnetization 1.2490086
augmentation part 200.1083775 magnetization 1.1547367
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.416759 electrons x Angstroem
Tr[quadrupol] -14394.875513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005081 eV
added-field ion interaction 32.428239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21850E+00 rms(broyden)= 0.21849E+00
rms(prec ) = 0.23248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
21.3529 2.8506 2.8506 1.4917 1.4917 1.7215 1.7215 1.7365 1.1965 1.1965
0.9283 0.9283 0.6970 0.6970 0.6662 0.6662 0.5375 0.5375 0.4453 0.4453
0.3765 0.3765 0.3559 0.3231 0.3231 0.1205 0.3024 0.2668 0.2552 0.2552
0.2419 0.1948 0.1948 0.1871 0.1667 0.1793 0.1677 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.07533976
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399943.12701425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74547262
PAW double counting = 61458.96353389 -59838.20511385
entropy T*S EENTRO = 0.00384856
eigenvalues EBANDS = -2622.23897489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56422443 eV
energy without entropy = -415.56807300 energy(sigma->0) = -415.56550729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11629
total energy-change (2. order) :-0.1259686E+00 (-0.2698869E-02)
number of electron 674.0000015 magnetization 1.0212682
augmentation part 200.1343640 magnetization 1.0464137
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.464163 electrons x Angstroem
Tr[quadrupol] -14394.271591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006303 eV
added-field ion interaction 34.731840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16463E+00 rms(broyden)= 0.16461E+00
rms(prec ) = 0.18683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
21.4978 3.0101 3.0101 1.4918 1.4918 1.8250 1.8250 1.4699 1.2073 1.2073
1.0376 1.0376 0.6972 0.6972 0.6740 0.6740 0.5784 0.5784 0.4376 0.4376
0.4254 0.3780 0.3780 0.1205 0.3276 0.3276 0.3384 0.3043 0.2659 0.2659
0.2512 0.2433 0.1948 0.1948 0.1871 0.1793 0.1667 0.1680 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.37771892
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399924.59622535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57663969
PAW double counting = 61457.79288224 -59837.17161550
entropy T*S EENTRO = 0.00363696
eigenvalues EBANDS = -2642.89191367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69019298 eV
energy without entropy = -415.69382994 energy(sigma->0) = -415.69140530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.1874471E+00 (-0.1895003E-02)
number of electron 674.0000015 magnetization 0.6805267
augmentation part 200.1506049 magnetization 0.7318041
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.497335 electrons x Angstroem
Tr[quadrupol] -14393.493077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007236 eV
added-field ion interaction 34.246284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13464E+00 rms(broyden)= 0.13463E+00
rms(prec ) = 0.15110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
21.8440 3.1265 3.1265 1.9100 1.9100 1.4918 1.4918 1.4156 1.4156 1.2106
1.2106 0.8607 0.8607 0.6973 0.6973 0.7015 0.7015 0.5717 0.5717 0.4366
0.4366 0.3780 0.3780 0.1205 0.3669 0.3260 0.3260 0.3138 0.2859 0.2646
0.2500 0.2500 0.2420 0.1948 0.1948 0.1871 0.1793 0.1667 0.1679 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.89123071
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399908.02883597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31868456
PAW double counting = 61463.37794461 -59842.90193029
entropy T*S EENTRO = 0.00314797
eigenvalues EBANDS = -2658.75656543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87764013 eV
energy without entropy = -415.88078809 energy(sigma->0) = -415.87868945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12282
total energy-change (2. order) :-0.2646765E+00 (-0.2706235E-02)
number of electron 674.0000015 magnetization 0.2748716
augmentation part 200.1641724 magnetization 0.3585478
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.530867 electrons x Angstroem
Tr[quadrupol] -14392.235867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008245 eV
added-field ion interaction 28.635682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13437E+00 rms(broyden)= 0.13436E+00
rms(prec ) = 0.14570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
22.3411 2.9183 2.9183 2.3247 1.4919 1.4919 1.7765 1.7765 1.2805 1.1640
1.1640 0.9983 0.9983 0.6973 0.6973 0.7177 0.7177 0.5934 0.5934 0.4361
0.4361 0.4418 0.3772 0.3772 0.3578 0.3253 0.3253 0.1205 0.3053 0.2804
0.2620 0.2528 0.2436 0.2461 0.1948 0.1948 0.1871 0.1793 0.1667 0.1679
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.27961948
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399888.22401305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93102137
PAW double counting = 61466.69491139 -59846.32998471
entropy T*S EENTRO = 0.00351336
eigenvalues EBANDS = -2672.71606818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14231662 eV
energy without entropy = -416.14582997 energy(sigma->0) = -416.14348773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11089
total energy-change (2. order) :-0.1220761E+00 (-0.7849812E-03)
number of electron 674.0000015 magnetization 0.4300488
augmentation part 200.1656645 magnetization 0.5654643
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.523270 electrons x Angstroem
Tr[quadrupol] -14392.007496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008011 eV
added-field ion interaction 28.225889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13446E+00 rms(broyden)= 0.13446E+00
rms(prec ) = 0.14692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
22.4615 3.3650 2.8966 2.8966 2.0388 1.4918 1.4918 1.6486 1.2194 1.2194
1.2153 1.1111 1.1111 0.6972 0.6972 0.7002 0.7002 0.6976 0.5957 0.5957
0.4364 0.4364 0.3776 0.3776 0.1205 0.3830 0.3258 0.3258 0.3448 0.3034
0.2729 0.2634 0.2514 0.2433 0.2433 0.1948 0.1948 0.1871 0.1793 0.1667
0.1679 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.87006061
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399881.87372790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75366411
PAW double counting = 61462.48276228 -59842.08044288
entropy T*S EENTRO = 0.00345497
eigenvalues EBANDS = -2678.63884762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26439270 eV
energy without entropy = -416.26784768 energy(sigma->0) = -416.26554436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12218
total energy-change (2. order) :-0.1382073E+00 (-0.1976514E-02)
number of electron 674.0000015 magnetization 0.7005417
augmentation part 200.1590274 magnetization 0.7467465
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.505144 electrons x Angstroem
Tr[quadrupol] -14391.543206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007465 eV
added-field ion interaction 27.248127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10289E+00 rms(broyden)= 0.10289E+00
rms(prec ) = 0.10744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
22.4466 4.0801 2.9703 2.9703 2.1868 1.4917 1.4917 1.2818 1.2818 1.3202
1.3202 1.1521 1.1521 0.6972 0.6972 0.7424 0.7059 0.7059 0.6340 0.6340
0.4372 0.4372 0.4469 0.3776 0.3776 0.1205 0.3259 0.3259 0.3503 0.3194
0.3001 0.2726 0.2629 0.2516 0.2432 0.2415 0.1948 0.1948 0.1871 0.1793
0.1667 0.1679 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.89284466
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399875.85440780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48796899
PAW double counting = 61471.82946930 -59851.49166756
entropy T*S EENTRO = 0.00308733
eigenvalues EBANDS = -2683.48857864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40259999 eV
energy without entropy = -416.40568732 energy(sigma->0) = -416.40362910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.8897128E-01 (-0.1285695E-02)
number of electron 674.0000015 magnetization 0.8062647
augmentation part 200.1545794 magnetization 0.7569936
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.486144 electrons x Angstroem
Tr[quadrupol] -14391.148303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006914 eV
added-field ion interaction 24.772781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78038E-01 rms(broyden)= 0.78029E-01
rms(prec ) = 0.79872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
22.5305 4.6646 3.0809 3.0809 2.1804 1.4917 1.4917 1.3364 1.3364 1.3691
1.2036 1.2036 1.0886 0.6973 0.6973 0.7593 0.7593 0.7153 0.7153 0.6592
0.5463 0.4379 0.4379 0.3777 0.3777 0.1205 0.3264 0.3264 0.3516 0.3516
0.3173 0.3009 0.2697 0.2633 0.2515 0.2428 0.2428 0.1948 0.1948 0.1871
0.1793 0.1667 0.1679 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.41804963
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399873.60901536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30447280
PAW double counting = 61483.17308051 -59862.91547677
entropy T*S EENTRO = 0.00270916
eigenvalues EBANDS = -2683.08407496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49157127 eV
energy without entropy = -416.49428043 energy(sigma->0) = -416.49247432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11574
total energy-change (2. order) :-0.5925945E-01 (-0.8364603E-03)
number of electron 674.0000015 magnetization 0.2780538
augmentation part 200.1514449 magnetization 0.1761590
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.459693 electrons x Angstroem
Tr[quadrupol] -14390.964147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006182 eV
added-field ion interaction 23.424900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61224E-01 rms(broyden)= 0.61217E-01
rms(prec ) = 0.63510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
23.1421 3.4522 3.0442 3.0442 1.4900 1.4900 1.7438 1.3596 1.3596 1.1475
1.1475 0.8091 0.7346 0.7346 0.5711 0.5711 0.5814 0.5814 0.5466 0.4167
0.4167 0.3782 0.3215 0.3215 0.1208 0.3471 0.3018 0.3018 0.1649 0.1679
0.2037 0.2037 0.1833 0.1833 0.1856 0.2783 0.2675 0.2515 0.2437 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.07090052
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399873.56190396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18562695
PAW double counting = 61490.44750217 -59870.23914816
entropy T*S EENTRO = 0.00255507
eigenvalues EBANDS = -2681.67504705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55083072 eV
energy without entropy = -416.55338580 energy(sigma->0) = -416.55168241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.6534734E-01 (-0.5475824E-03)
number of electron 674.0000015 magnetization 0.2183560
augmentation part 200.1484123 magnetization 0.2227478
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.438991 electrons x Angstroem
Tr[quadrupol] -14391.052016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005638 eV
added-field ion interaction 22.370001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40960E-01 rms(broyden)= 0.40957E-01
rms(prec ) = 0.43408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
23.2776 4.3400 2.9551 2.9551 1.4538 1.4538 2.0657 1.3357 1.3357 1.2564
1.2564 0.9557 0.7349 0.7349 0.6348 0.6348 0.6386 0.5534 0.5534 0.4243
0.4243 0.3841 0.3237 0.3237 0.1196 0.3501 0.3118 0.3118 0.2946 0.2040
0.2040 0.1649 0.1679 0.1843 0.1843 0.1857 0.2720 0.2522 0.2469 0.2451
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.01654532
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399876.94267481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16772734
PAW double counting = 61479.03032580 -59858.71593884
entropy T*S EENTRO = 0.00289428
eigenvalues EBANDS = -2677.39374088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61617807 eV
energy without entropy = -416.61907234 energy(sigma->0) = -416.61714283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.6204006E-01 (-0.4163400E-03)
number of electron 674.0000015 magnetization 0.2864183
augmentation part 200.1411646 magnetization 0.2758063
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.400462 electrons x Angstroem
Tr[quadrupol] -14391.609716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004692 eV
added-field ion interaction 35.939460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37718E-01 rms(broyden)= 0.37717E-01
rms(prec ) = 0.41428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
23.3916 5.2584 2.9105 2.9105 2.3392 1.4559 1.4559 1.3416 1.3416 1.2125
1.2125 0.9975 0.9975 0.7238 0.7238 0.6919 0.6007 0.6007 0.5491 0.5491
0.4126 0.4126 0.1196 0.3309 0.3309 0.3813 0.3631 0.1649 0.1679 0.1830
0.1830 0.2018 0.2018 0.1866 0.3125 0.3045 0.2948 0.2721 0.2416 0.2439
0.2523 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.58695038
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399875.38207535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08448721
PAW double counting = 61481.88488650 -59861.56689920
entropy T*S EENTRO = 0.00285334
eigenvalues EBANDS = -2692.50710473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67821813 eV
energy without entropy = -416.68107147 energy(sigma->0) = -416.67916924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) :-0.2454877E-01 (-0.1395088E-03)
number of electron 674.0000015 magnetization 0.2215612
augmentation part 200.1367203 magnetization 0.1884573
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.385276 electrons x Angstroem
Tr[quadrupol] -14391.904497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004343 eV
added-field ion interaction 41.473700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26183E-01 rms(broyden)= 0.26182E-01
rms(prec ) = 0.26831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
23.6759 5.8700 2.9507 2.9507 2.4557 1.4536 1.4536 1.3680 1.3680 1.2435
1.2435 1.0745 1.0745 0.7216 0.7216 0.6632 0.6080 0.6080 0.5489 0.5489
0.4156 0.4156 0.4582 0.1135 0.3745 0.3268 0.3268 0.3523 0.3187 0.1649
0.1680 0.1994 0.1994 0.1825 0.1825 0.1865 0.2979 0.2886 0.2721 0.2416
0.2439 0.2523 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.12153943
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399876.66144898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06063868
PAW double counting = 61483.11010291 -59862.77837617
entropy T*S EENTRO = 0.00283393
eigenvalues EBANDS = -2696.77674042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70276689 eV
energy without entropy = -416.70560082 energy(sigma->0) = -416.70371154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.3093994E-01 (-0.1156309E-03)
number of electron 674.0000015 magnetization 0.0808452
augmentation part 200.1355947 magnetization 0.0537296
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.376545 electrons x Angstroem
Tr[quadrupol] -14391.976665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004148 eV
added-field ion interaction 42.780821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19333E-01 rms(broyden)= 0.19331E-01
rms(prec ) = 0.22676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
23.9165 6.1746 3.0051 3.0051 2.3875 1.4488 1.4488 1.5110 1.5110 1.2304
1.2304 1.0415 0.9238 0.7690 0.7690 0.7304 0.7304 0.6396 0.6104 0.6104
0.5092 0.4181 0.4181 0.1049 0.3881 0.3243 0.3243 0.3618 0.3347 0.1649
0.1680 0.1818 0.1818 0.1978 0.1978 0.1865 0.2997 0.2997 0.2873 0.2717
0.2520 0.2470 0.2412 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.42885535
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399877.69191174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03024039
PAW double counting = 61483.82999260 -59863.49630846
entropy T*S EENTRO = 0.00285844
eigenvalues EBANDS = -2697.05611715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73370684 eV
energy without entropy = -416.73656528 energy(sigma->0) = -416.73465965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10659
total energy-change (2. order) :-0.2432596E-01 (-0.4611339E-04)
number of electron 674.0000015 magnetization 0.0568579
augmentation part 200.1367650 magnetization 0.0537553
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.369631 electrons x Angstroem
Tr[quadrupol] -14391.966101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003997 eV
added-field ion interaction 43.098162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11308E-01 rms(broyden)= 0.11307E-01
rms(prec ) = 0.12161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
16.0562 5.8313 2.4121 2.4121 2.4931 1.4471 1.4471 1.6412 1.3390 1.3390
0.8937 0.8937 0.7298 0.7298 0.6584 0.6584 0.6064 0.6064 0.5757 0.4044
0.4044 0.4062 0.3382 0.3382 0.3638 0.1214 0.1408 0.3226 0.3015 0.1648
0.1679 0.1800 0.1871 0.2051 0.2883 0.2227 0.2716 0.2420 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.74634764
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399877.44143091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00762166
PAW double counting = 61484.08765906 -59863.76096512
entropy T*S EENTRO = 0.00276122
eigenvalues EBANDS = -2697.61871006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75803279 eV
energy without entropy = -416.76079401 energy(sigma->0) = -416.75895320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.3282443E-01 (-0.4066228E-04)
number of electron 674.0000015 magnetization 0.0499023
augmentation part 200.1355480 magnetization 0.0474513
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.364121 electrons x Angstroem
Tr[quadrupol] -14391.863601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003879 eV
added-field ion interaction 42.455639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14624E-01 rms(broyden)= 0.14623E-01
rms(prec ) = 0.17729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
16.4440 6.2698 2.4802 2.4802 2.5736 1.4523 1.4523 1.8805 1.5820 1.1853
0.9289 0.9289 0.7412 0.7412 0.6119 0.6119 0.6751 0.6537 0.5816 0.4065
0.4065 0.0998 0.4047 0.3817 0.3377 0.3377 0.3504 0.1398 0.3175 0.2979
0.1648 0.1679 0.1801 0.2014 0.1867 0.2212 0.2729 0.2605 0.2422 0.2476
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.10394273
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399877.46328782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97658564
PAW double counting = 61483.87969573 -59863.54636101
entropy T*S EENTRO = 0.00273754
eigenvalues EBANDS = -2696.96285375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79085723 eV
energy without entropy = -416.79359476 energy(sigma->0) = -416.79176974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.3607935E-01 (-0.2576995E-04)
number of electron 674.0000015 magnetization 0.0833194
augmentation part 200.1340329 magnetization 0.0803792
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.367684 electrons x Angstroem
Tr[quadrupol] -14391.751076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003955 eV
added-field ion interaction 41.774085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72508E-02 rms(broyden)= 0.72501E-02
rms(prec ) = 0.78899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
16.6336 7.3898 2.7717 2.5820 2.5820 1.4651 1.4651 1.9280 1.6861 1.1720
1.0043 1.0043 0.7536 0.7536 0.7323 0.6548 0.6548 0.5807 0.5807 0.5148
0.4047 0.4047 0.1009 0.4071 0.3671 0.3374 0.3374 0.1396 0.3239 0.3199
0.2937 0.1649 0.1678 0.1807 0.1871 0.2016 0.2149 0.2715 0.2563 0.2416
0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.42231259
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399877.52009545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95018806
PAW double counting = 61483.16683660 -59862.82456304
entropy T*S EENTRO = 0.00284117
eigenvalues EBANDS = -2696.24314022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82693658 eV
energy without entropy = -416.82977775 energy(sigma->0) = -416.82788363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11141
total energy-change (2. order) :-0.3281853E-01 (-0.3376546E-04)
number of electron 674.0000015 magnetization 0.0259497
augmentation part 200.1315118 magnetization 0.0122817
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.365315 electrons x Angstroem
Tr[quadrupol] -14391.583779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003904 eV
added-field ion interaction 39.324963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88062E-02 rms(broyden)= 0.88057E-02
rms(prec ) = 0.91648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
16.5085 8.4862 2.9241 2.5867 2.5867 1.4629 1.4629 1.8906 1.8906 1.1000
1.1000 0.9943 0.9943 0.7481 0.7481 0.6598 0.6598 0.5908 0.5908 0.5844
0.4039 0.4039 0.1058 0.4140 0.3702 0.3702 0.3377 0.3377 0.1396 0.3168
0.3063 0.1648 0.1678 0.1807 0.1870 0.2044 0.2044 0.2806 0.2722 0.2536
0.2424 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.97324087
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399878.85545841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92568114
PAW double counting = 61483.64653520 -59863.30090518
entropy T*S EENTRO = 0.00269179
eigenvalues EBANDS = -2692.47022424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85975510 eV
energy without entropy = -416.86244689 energy(sigma->0) = -416.86065237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) :-0.1655894E-01 (-0.2907511E-04)
number of electron 674.0000015 magnetization -0.0187148
augmentation part 200.1323663 magnetization -0.0245196
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.364840 electrons x Angstroem
Tr[quadrupol] -14391.388146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003894 eV
added-field ion interaction 37.096716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71386E-02 rms(broyden)= 0.71378E-02
rms(prec ) = 0.93539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
17.6117 8.7541 3.0149 2.5948 2.5948 1.4583 1.4583 2.0075 2.0075 1.4025
1.1068 0.9940 0.9940 0.8249 0.7457 0.7457 0.6573 0.6573 0.5713 0.5713
0.5909 0.4046 0.4046 0.0914 0.4143 0.3363 0.3363 0.3614 0.3614 0.1393
0.3171 0.3051 0.1649 0.1678 0.2023 0.1807 0.1898 0.1867 0.2748 0.2694
0.2537 0.2414 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.74500466
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399878.14636360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91029335
PAW double counting = 61482.73119310 -59862.39040071
entropy T*S EENTRO = 0.00274043
eigenvalues EBANDS = -2690.94746498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87631404 eV
energy without entropy = -416.87905447 energy(sigma->0) = -416.87722751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9508
total energy-change (2. order) :-0.6378636E-02 (-0.1393040E-04)
number of electron 674.0000015 magnetization -0.0467936
augmentation part 200.1338501 magnetization -0.0459541
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.363466 electrons x Angstroem
Tr[quadrupol] -14391.313446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003865 eV
added-field ion interaction 35.872634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68542E-02 rms(broyden)= 0.68537E-02
rms(prec ) = 0.87196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
11.9704 5.1998 2.9093 2.6602 2.6602 1.9391 1.4715 1.1619 1.1619 0.9558
0.9558 0.7634 0.7634 0.7203 0.7203 0.6725 0.5605 0.4102 0.4102 0.4660
0.4660 0.0779 0.4343 0.3772 0.3772 0.3454 0.3087 0.2944 0.1649 0.1669
0.1785 0.1785 0.1911 0.2054 0.2180 0.2743 0.2691 0.2495 0.2428 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.52095150
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399878.04258525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90323060
PAW double counting = 61482.04649371 -59861.71052477
entropy T*S EENTRO = 0.00275524
eigenvalues EBANDS = -2689.82169742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88269268 eV
energy without entropy = -416.88544791 energy(sigma->0) = -416.88361109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8159
total energy-change (2. order) :-0.2689319E-02 (-0.4503469E-05)
number of electron 674.0000015 magnetization -0.0102253
augmentation part 200.1348155 magnetization -0.0042217
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.363832 electrons x Angstroem
Tr[quadrupol] -14391.270316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003873 eV
added-field ion interaction 34.823141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65330E-02 rms(broyden)= 0.65327E-02
rms(prec ) = 0.69275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
11.9870 5.8740 2.8621 2.5992 2.5992 1.9823 1.5929 1.2089 1.2089 0.9788
0.9788 0.7576 0.7576 0.6966 0.6966 0.6565 0.6167 0.6167 0.4066 0.4066
0.4933 0.0701 0.4346 0.3718 0.3718 0.3615 0.1649 0.1669 0.1790 0.1790
0.1897 0.2040 0.2173 0.3096 0.3043 0.2495 0.2425 0.2416 0.2829 0.2747
0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.47145044
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399878.17524963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89934121
PAW double counting = 61481.53713319 -59861.20373215
entropy T*S EENTRO = 0.00275269
eigenvalues EBANDS = -2688.63576147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88538199 eV
energy without entropy = -416.88813468 energy(sigma->0) = -416.88629956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7431
total energy-change (2. order) :-0.1595608E-02 (-0.3426950E-05)
number of electron 674.0000015 magnetization 0.0225297
augmentation part 200.1339075 magnetization 0.0214638
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.361820 electrons x Angstroem
Tr[quadrupol] -14391.283823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003830 eV
added-field ion interaction 34.630612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44971E-02 rms(broyden)= 0.44970E-02
rms(prec ) = 0.47769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
11.9762 6.7002 2.8437 2.5694 2.5694 2.0822 1.7880 1.2902 1.2902 0.9998
0.9998 0.9835 0.6798 0.6798 0.7111 0.7111 0.6352 0.6352 0.4100 0.4100
0.4581 0.4581 0.0691 0.3800 0.3800 0.3706 0.3480 0.3058 0.3058 0.1648
0.1757 0.1757 0.1682 0.1891 0.2050 0.2024 0.2737 0.2688 0.2502 0.2502
0.2430 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.27896480
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399878.90676619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89808827
PAW double counting = 61481.82717012 -59861.49468853
entropy T*S EENTRO = 0.00278555
eigenvalues EBANDS = -2687.71121535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88697760 eV
energy without entropy = -416.88976315 energy(sigma->0) = -416.88790612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7759
total energy-change (2. order) :-0.2113667E-02 (-0.4567422E-05)
number of electron 674.0000015 magnetization 0.0218331
augmentation part 200.1331634 magnetization 0.0143403
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.359426 electrons x Angstroem
Tr[quadrupol] -14391.254099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003779 eV
added-field ion interaction 33.329121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33210E-02 rms(broyden)= 0.33206E-02
rms(prec ) = 0.38410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
11.9863 6.9251 2.7532 2.7532 2.5098 2.5098 1.6904 1.3268 1.3268 1.1478
1.0257 1.0257 0.6908 0.6908 0.7123 0.7006 0.7006 0.5925 0.5925 0.4100
0.4100 0.4910 0.4497 0.0693 0.3811 0.3811 0.3598 0.1646 0.1666 0.1758
0.1758 0.1894 0.1894 0.2022 0.3130 0.3020 0.3020 0.2736 0.2688 0.2482
0.2482 0.2426 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.97752381
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399879.96160293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89653604
PAW double counting = 61481.91838018 -59861.58679957
entropy T*S EENTRO = 0.00275985
eigenvalues EBANDS = -2685.35457238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88909127 eV
energy without entropy = -416.89185112 energy(sigma->0) = -416.89001122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6904
total energy-change (2. order) :-0.9730821E-03 (-0.1438166E-05)
number of electron 674.0000015 magnetization 0.0174271
augmentation part 200.1327989 magnetization 0.0101369
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.356706 electrons x Angstroem
Tr[quadrupol] -14391.214873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003722 eV
added-field ion interaction 32.012545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23894E-02 rms(broyden)= 0.23892E-02
rms(prec ) = 0.26063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
12.0284 7.0632 3.1549 2.7017 2.4798 2.4798 1.3259 1.3259 1.7003 1.3542
1.0597 1.0597 0.6766 0.6766 0.7843 0.6700 0.6700 0.6905 0.6905 0.4122
0.4122 0.4985 0.4985 0.4508 0.0706 0.3766 0.3766 0.3525 0.1647 0.1702
0.1702 0.1758 0.1995 0.1855 0.1869 0.3151 0.3052 0.2829 0.2744 0.2689
0.2477 0.2477 0.2430 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.66100507
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399880.61253955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89621979
PAW double counting = 61481.81395728 -59861.48262238
entropy T*S EENTRO = 0.00276398
eigenvalues EBANDS = -2683.38753226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89006435 eV
energy without entropy = -416.89282833 energy(sigma->0) = -416.89098568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6471
total energy-change (2. order) :-0.6408036E-03 (-0.9979947E-06)
number of electron 674.0000015 magnetization 0.0058666
augmentation part 200.1325979 magnetization -0.0003104
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.354977 electrons x Angstroem
Tr[quadrupol] -14391.170776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003686 eV
added-field ion interaction 30.798326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20880E-02 rms(broyden)= 0.20878E-02
rms(prec ) = 0.22089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
11.2530 4.2302 4.2302 2.4543 2.1107 1.7044 1.7044 1.1880 0.9621 0.9621
0.7973 0.7973 0.8399 0.6242 0.6242 0.7342 0.6577 0.6577 0.4953 0.4953
0.5067 0.0702 0.1065 0.3730 0.3691 0.1675 0.1648 0.1849 0.1849 0.1909
0.2170 0.3330 0.3249 0.3095 0.2422 0.2485 0.2578 0.2667 0.2773 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.44682240
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399881.03896112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89640151
PAW double counting = 61481.56647418 -59861.23465107
entropy T*S EENTRO = 0.00276336
eigenvalues EBANDS = -2681.74823814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89070516 eV
energy without entropy = -416.89346851 energy(sigma->0) = -416.89162627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6560
total energy-change (2. order) :-0.4407054E-03 (-0.9967991E-06)
number of electron 674.0000015 magnetization 0.0057011
augmentation part 200.1326026 magnetization 0.0020305
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.352883 electrons x Angstroem
Tr[quadrupol] -14391.131010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003643 eV
added-field ion interaction 29.563702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17900E-02 rms(broyden)= 0.17899E-02
rms(prec ) = 0.19076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
11.2508 4.5258 4.2994 2.5265 2.1481 2.1481 1.4636 1.4636 1.0354 1.0354
0.7394 0.7394 0.8850 0.7292 0.7292 0.6245 0.6245 0.6424 0.5624 0.4998
0.4998 0.5086 0.0665 0.1083 0.3763 0.3588 0.1675 0.1648 0.1849 0.1849
0.1908 0.2170 0.3230 0.3230 0.3047 0.2421 0.2484 0.2656 0.2759 0.2735
0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.21224126
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399881.46987206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89603921
PAW double counting = 61481.35492679 -59861.02307089
entropy T*S EENTRO = 0.00275660
eigenvalues EBANDS = -2680.08285049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89114586 eV
energy without entropy = -416.89390246 energy(sigma->0) = -416.89206473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5456
total energy-change (2. order) :-0.3049178E-03 (-0.5753318E-06)
number of electron 674.0000015 magnetization 0.0040789
augmentation part 200.1324537 magnetization 0.0009227
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.351300 electrons x Angstroem
Tr[quadrupol] -14391.089784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003610 eV
added-field ion interaction 28.382961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15395E-02 rms(broyden)= 0.15393E-02
rms(prec ) = 0.16362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
11.2501 5.4231 3.9017 2.8036 2.2529 2.2529 1.5589 1.5589 1.0685 1.0685
0.7547 0.7547 0.9081 0.8058 0.6237 0.6237 0.7124 0.6593 0.6593 0.4918
0.4918 0.5080 0.0661 0.1127 0.3709 0.3709 0.1649 0.1673 0.2013 0.1837
0.1837 0.1908 0.3554 0.3271 0.3097 0.2421 0.2488 0.2514 0.2840 0.2711
0.2758 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.03153263
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399881.85456070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89614739
PAW double counting = 61481.24711822 -59860.91494679
entropy T*S EENTRO = 0.00276415
eigenvalues EBANDS = -2678.51818941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89145078 eV
energy without entropy = -416.89421493 energy(sigma->0) = -416.89237216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5506
total energy-change (2. order) :-0.2153460E-03 (-0.5789910E-06)
number of electron 674.0000015 magnetization 0.0016409
augmentation part 200.1323886 magnetization -0.0007202
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.349993 electrons x Angstroem
Tr[quadrupol] -14390.942054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003584 eV
added-field ion interaction 25.144591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12333E-02 rms(broyden)= 0.12331E-02
rms(prec ) = 0.13175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
11.2345 5.8905 3.8799 3.2090 2.4426 2.1747 1.5909 1.5909 1.0384 1.0384
0.8139 0.8139 0.9344 0.8874 0.7172 0.7172 0.6159 0.6159 0.6286 0.5060
0.5060 0.5099 0.0667 0.4360 0.1091 0.3662 0.3662 0.3565 0.1649 0.1673
0.1896 0.1838 0.1838 0.2029 0.3272 0.3090 0.2420 0.2478 0.2478 0.2595
0.2679 0.2779 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.79318967
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399882.18354164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89613567
PAW double counting = 61481.18319930 -59860.85100381
entropy T*S EENTRO = 0.00275930
eigenvalues EBANDS = -2674.95108833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89166612 eV
energy without entropy = -416.89442542 energy(sigma->0) = -416.89258589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4702
total energy-change (2. order) :-0.1631534E-03 (-0.2675094E-06)
number of electron 674.0000015 magnetization -0.0007944
augmentation part 200.1323804 magnetization -0.0023346
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.349044 electrons x Angstroem
Tr[quadrupol] -14390.791821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003564 eV
added-field ion interaction 21.952176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10917E-02 rms(broyden)= 0.10915E-02
rms(prec ) = 0.11691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
11.2388 6.4448 3.6644 3.6644 2.4970 2.1115 1.6038 1.6038 1.2072 1.0637
1.0637 0.7910 0.7910 0.9161 0.7454 0.7454 0.6028 0.6028 0.6125 0.6125
0.5099 0.5099 0.5088 0.0668 0.1107 0.3813 0.3813 0.3561 0.1649 0.1670
0.1750 0.1840 0.1891 0.1955 0.3295 0.3223 0.3083 0.2423 0.2476 0.2476
0.2787 0.2729 0.2666 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.60079441
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399882.39963521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89596356
PAW double counting = 61481.16046031 -59860.82849542
entropy T*S EENTRO = 0.00276262
eigenvalues EBANDS = -2671.54236327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89182928 eV
energy without entropy = -416.89459189 energy(sigma->0) = -416.89275015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4634
total energy-change (2. order) :-0.1553815E-03 (-0.2383648E-06)
number of electron 674.0000015 magnetization 0.0042876
augmentation part 200.1323457 magnetization 0.0035910
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.348167 electrons x Angstroem
Tr[quadrupol] -14390.590153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003546 eV
added-field ion interaction 17.741791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94237E-03 rms(broyden)= 0.94211E-03
rms(prec ) = 0.10286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
10.0827 5.6973 4.6403 3.0494 2.2804 1.8166 1.3022 1.3022 1.1507 0.8135
0.8135 0.9482 0.9482 0.8406 0.8406 0.6570 0.6570 0.5428 0.5428 0.0561
0.5010 0.4062 0.4062 0.1598 0.1645 0.1700 0.1835 0.1977 0.1977 0.3741
0.3573 0.3340 0.3041 0.2889 0.2419 0.2460 0.2582 0.2763 0.2683 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.39042706
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399882.62430648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89564283
PAW double counting = 61481.15481251 -59860.82320651
entropy T*S EENTRO = 0.00275954
eigenvalues EBANDS = -2667.10679734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89198466 eV
energy without entropy = -416.89474420 energy(sigma->0) = -416.89290451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5417
total energy-change (2. order) :-0.1468492E-03 (-0.4813429E-06)
number of electron 674.0000015 magnetization 0.0001174
augmentation part 200.1321316 magnetization -0.0014170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.346963 electrons x Angstroem
Tr[quadrupol] -14390.441133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003522 eV
added-field ion interaction 14.574792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72344E-03 rms(broyden)= 0.72307E-03
rms(prec ) = 0.78999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
10.0722 5.7255 4.2420 3.4316 2.1504 2.1504 1.4637 1.2998 1.1208 0.8056
0.8056 0.9462 0.9462 0.9403 0.8352 0.6437 0.6437 0.5895 0.5643 0.0545
0.4939 0.4398 0.4398 0.3904 0.1643 0.1643 0.1720 0.1842 0.1953 0.1953
0.3579 0.3504 0.3335 0.2419 0.2453 0.2905 0.2905 0.2582 0.2675 0.2711
0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.22345266
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399882.88902617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89561616
PAW double counting = 61481.16781839 -59860.83612893
entropy T*S EENTRO = 0.00275965
eigenvalues EBANDS = -2663.67530699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89213151 eV
energy without entropy = -416.89489115 energy(sigma->0) = -416.89305139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3514
total energy-change (2. order) :-0.1040216E-03 (-0.7232718E-07)
number of electron 674.0000015 magnetization 0.0010223
augmentation part 200.1321420 magnetization 0.0006016
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.346734 electrons x Angstroem
Tr[quadrupol] -14390.867134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003517 eV
added-field ion interaction 22.841433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63204E-03 rms(broyden)= 0.63166E-03
rms(prec ) = 0.71861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
10.1256 5.7126 4.4169 3.5293 2.2124 2.2124 1.4742 1.4119 0.8394 0.8394
1.1188 0.9990 0.9397 0.9397 0.8220 0.6902 0.6379 0.6379 0.0511 0.5378
0.4753 0.4753 0.4420 0.4420 0.1670 0.1645 0.1757 0.1833 0.1964 0.1964
0.3667 0.3573 0.3422 0.3229 0.2409 0.2456 0.2580 0.2904 0.2851 0.2693
0.2693 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.49009865
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399882.98492290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89538106
PAW double counting = 61481.11655720 -59860.78478418
entropy T*S EENTRO = 0.00275898
eigenvalues EBANDS = -2671.84600808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89223553 eV
energy without entropy = -416.89499451 energy(sigma->0) = -416.89315519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3229
total energy-change (2. order) :-0.7792732E-04 (-0.5398825E-07)
number of electron 674.0000015 magnetization 0.0006719
augmentation part 200.1321087 magnetization 0.0000983
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.346713 electrons x Angstroem
Tr[quadrupol] -14391.080174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003517 eV
added-field ion interaction 26.977902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66038E-03 rms(broyden)= 0.66002E-03
rms(prec ) = 0.85408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
10.1374 5.4156 5.4156 3.4219 2.2342 2.2342 1.5726 1.3805 0.8676 0.8676
1.1247 1.1247 0.9406 0.9406 0.8468 0.8468 0.6389 0.6389 0.5944 0.0407
0.5484 0.4748 0.4517 0.4517 0.3920 0.1645 0.1645 0.1708 0.1764 0.1936
0.1936 0.3348 0.3573 0.3581 0.2317 0.2908 0.2908 0.2438 0.2517 0.2781
0.2738 0.2681 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.62656754
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399883.05788666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89510901
PAW double counting = 61481.12629055 -59860.79458343
entropy T*S EENTRO = 0.00276059
eigenvalues EBANDS = -2675.90925477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89231346 eV
energy without entropy = -416.89507404 energy(sigma->0) = -416.89323365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3019
total energy-change (2. order) :-0.3357013E-04 (-0.3208575E-07)
number of electron 674.0000015 magnetization 0.0011262
augmentation part 200.1320848 magnetization 0.0006694
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.346654 electrons x Angstroem
Tr[quadrupol] -14391.185620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003516 eV
added-field ion interaction 29.041861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48991E-03 rms(broyden)= 0.48943E-03
rms(prec ) = 0.59957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
10.1487 5.8291 5.8291 3.2685 2.2535 2.2535 1.8998 1.3965 1.2108 1.2108
0.8776 0.8776 0.9570 0.9570 0.8777 0.8777 0.6655 0.6332 0.6332 0.5486
0.0478 0.5032 0.4530 0.4530 0.3902 0.3902 0.3566 0.3511 0.3367 0.1651
0.1646 0.1732 0.1732 0.1838 0.1938 0.2023 0.2902 0.2902 0.2437 0.2503
0.2737 0.2764 0.2653 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.69052793
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399883.08727864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89494212
PAW double counting = 61481.12729362 -59860.79565420
entropy T*S EENTRO = 0.00275980
eigenvalues EBANDS = -2677.94362138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89234703 eV
energy without entropy = -416.89510682 energy(sigma->0) = -416.89326696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3098
total energy-change (2. order) :-0.3219804E-04 (-0.4070132E-07)
number of electron 674.0000015 magnetization -0.0008373
augmentation part 200.1320363 magnetization -0.0013389
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.346263 electrons x Angstroem
Tr[quadrupol] -14390.661788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003508 eV
added-field ion interaction 18.677905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34377E-03 rms(broyden)= 0.34307E-03
rms(prec ) = 0.37030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
8.2025 5.1919 4.4258 2.4161 2.4161 1.7420 1.6315 1.6315 1.0599 1.0599
1.0702 0.9841 0.9064 0.7327 0.6505 0.6130 0.6130 0.6203 0.6203 0.5803
0.0319 0.4566 0.3873 0.3873 0.3615 0.3615 0.1602 0.1707 0.1644 0.1833
0.1943 0.2125 0.3208 0.2465 0.2481 0.2648 0.2689 0.2775 0.2828 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.32657991
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399883.13921439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89476756
PAW double counting = 61481.13259228 -59860.80104073
entropy T*S EENTRO = 0.00275899
eigenvalues EBANDS = -2667.52750656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89237923 eV
energy without entropy = -416.89513821 energy(sigma->0) = -416.89329889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.9741067E-05 (-0.3990366E-07)
number of electron 674.0000015 magnetization -0.0008373
augmentation part 200.1320363 magnetization -0.0013389
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.345886 electrons x Angstroem
Tr[quadrupol] -14390.298476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003500 eV
added-field ion interaction 11.433560 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08224220
Ewald energy TEWEN = 350084.26805041
-Hartree energ DENC = -399883.22582768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89471694
PAW double counting = 61481.11287783 -59860.78136856
entropy T*S EENTRO = 0.00275925
eigenvalues EBANDS = -2660.19647267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89238897 eV
energy without entropy = -416.89514822 energy(sigma->0) = -416.89330872
--------------------------------------------------------------------------------------------------------
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 -74.0681 2 -74.0668 3 -74.0688 4 -74.0664 5 -74.0622
6 -74.0483 7 -74.0665 8 -74.0625 9 -74.0497 10 -74.0635
11 -74.0670 12 -74.0648 13 -74.0493 14 -74.0629 15 -74.0629
16 -74.0483 17 -74.5741 18 -74.5664 19 -74.5736 20 -74.5566
21 -74.5724 22 -74.5571 23 -74.5677 24 -74.5377 25 -74.5732
26 -74.5749 27 -74.5593 28 -74.5448 29 -74.5879 30 -74.5838
31 -74.5411 32 -74.5843 33 -74.5345 34 -74.5292 35 -74.5500
36 -74.5409 37 -74.5386 38 -74.5437 39 -74.5448 40 -74.5383
41 -74.5384 42 -74.5457 43 -74.5440 44 -74.5437 45 -74.5422
46 -74.5481 47 -74.5441 48 -74.5368 49 -74.0710 50 -74.0107
51 -74.3441 52 -74.0187 53 -74.0122 54 -74.0317 55 -74.0064
56 -74.0477 57 -74.0115 58 -74.0115 59 -74.0282 60 -74.0421
61 -74.0403 62 -74.0262 63 -74.0477 64 -74.0402 65 -41.7081
66 -41.7026 67 -40.3431 68 -40.8389 69 -78.4346 70 -77.4127
71 -75.7580 72 -75.4269 73 -94.1999
E-fermi : -0.3740 XC(G=0): -5.1517 alpha+bet : -5.3668
Fermi energy: -0.3739941444
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2580 1.00000
2 -21.8693 1.00000
3 -21.7285 1.00000
4 -19.3306 1.00000
5 -10.9112 1.00000
6 -10.5224 1.00000
7 -10.0065 1.00000
8 -9.8572 1.00000
9 -8.6479 1.00000
10 -8.1768 1.00000
11 -8.1721 1.00000
12 -8.1711 1.00000
13 -8.1663 1.00000
14 -8.1600 1.00000
15 -8.1586 1.00000
16 -7.8341 1.00000
17 -7.5207 1.00000
18 -7.4694 1.00000
19 -7.2621 1.00000
20 -7.2363 1.00000
21 -7.2324 1.00000
22 -7.1716 1.00000
23 -7.0926 1.00000
24 -7.0895 1.00000
25 -7.0884 1.00000
26 -7.0785 1.00000
27 -7.0770 1.00000
28 -7.0760 1.00000
29 -7.0736 1.00000
30 -7.0725 1.00000
31 -6.9025 1.00000
32 -6.6307 1.00000
33 -6.6281 1.00000
34 -6.6203 1.00000
35 -6.3354 1.00000
36 -6.3299 1.00000
37 -6.3294 1.00000
38 -6.3263 1.00000
39 -6.3252 1.00000
40 -6.3242 1.00000
41 -6.3222 1.00000
42 -6.3191 1.00000
43 -6.3190 1.00000
44 -6.3162 1.00000
45 -6.3153 1.00000
46 -6.3145 1.00000
47 -6.3118 1.00000
48 -6.3108 1.00000
49 -6.3070 1.00000
50 -6.2275 1.00000
51 -6.2214 1.00000
52 -6.2178 1.00000
53 -6.1874 1.00000
54 -6.1813 1.00000
55 -6.1701 1.00000
56 -6.1657 1.00000
57 -6.1615 1.00000
58 -6.1577 1.00000
59 -6.0613 1.00000
60 -5.9654 1.00000
61 -5.9607 1.00000
62 -5.9596 1.00000
63 -5.9545 1.00000
64 -5.9466 1.00000
65 -5.9004 1.00000
66 -5.8448 1.00000
67 -5.8410 1.00000
68 -5.8362 1.00000
69 -5.8345 1.00000
70 -5.8331 1.00000
71 -5.8115 1.00000
72 -5.7281 1.00000
73 -5.5362 1.00000
74 -5.4923 1.00000
75 -5.4887 1.00000
76 -5.4869 1.00000
77 -5.4847 1.00000
78 -5.4838 1.00000
79 -5.4814 1.00000
80 -5.4202 1.00000
81 -5.4008 1.00000
82 -5.3953 1.00000
83 -5.3409 1.00000
84 -5.3359 1.00000
85 -5.3326 1.00000
86 -5.3321 1.00000
87 -5.3308 1.00000
88 -5.3064 1.00000
89 -5.2958 1.00000
90 -5.2942 1.00000
91 -5.2899 1.00000
92 -5.2873 1.00000
93 -5.2835 1.00000
94 -5.2803 1.00000
95 -4.9912 1.00000
96 -4.8970 1.00000
97 -4.8857 1.00000
98 -4.8828 1.00000
99 -4.8803 1.00000
100 -4.8741 1.00000
101 -4.8477 1.00000
102 -4.8314 1.00000
103 -4.8303 1.00000
104 -4.8246 1.00000
105 -4.8221 1.00000
106 -4.8205 1.00000
107 -4.8197 1.00000
108 -4.8184 1.00000
109 -4.8137 1.00000
110 -4.8135 1.00000
111 -4.8099 1.00000
112 -4.8074 1.00000
113 -4.7555 1.00000
114 -4.6808 1.00000
115 -4.6760 1.00000
116 -4.6714 1.00000
117 -4.6696 1.00000
118 -4.6667 1.00000
119 -4.6000 1.00000
120 -4.4034 1.00000
121 -4.3924 1.00000
122 -4.3881 1.00000
123 -4.3850 1.00000
124 -4.3812 1.00000
125 -4.3781 1.00000
126 -4.3759 1.00000
127 -4.3738 1.00000
128 -4.3347 1.00000
129 -4.2875 1.00000
130 -4.2828 1.00000
131 -4.2700 1.00000
132 -4.2390 1.00000
133 -4.2364 1.00000
134 -4.2234 1.00000
135 -4.2229 1.00000
136 -4.2192 1.00000
137 -4.2176 1.00000
138 -4.2010 1.00000
139 -4.0856 1.00000
140 -4.0728 1.00000
141 -4.0702 1.00000
142 -4.0658 1.00000
143 -4.0643 1.00000
144 -4.0615 1.00000
145 -4.0570 1.00000
146 -4.0527 1.00000
147 -4.0345 1.00000
148 -3.9497 1.00000
149 -3.9476 1.00000
150 -3.9000 1.00000
151 -3.8494 1.00000
152 -3.8453 1.00000
153 -3.8411 1.00000
154 -3.8366 1.00000
155 -3.8251 1.00000
156 -3.8185 1.00000
157 -3.7705 1.00000
158 -3.7638 1.00000
159 -3.7596 1.00000
160 -3.6078 1.00000
161 -3.5950 1.00000
162 -3.5947 1.00000
163 -3.5922 1.00000
164 -3.5887 1.00000
165 -3.5801 1.00000
166 -3.5161 1.00000
167 -3.5043 1.00000
168 -3.5018 1.00000
169 -3.4982 1.00000
170 -3.4869 1.00000
171 -3.4816 1.00000
172 -3.4788 1.00000
173 -3.4760 1.00000
174 -3.4325 1.00000
175 -3.4286 1.00000
176 -3.4170 1.00000
177 -3.4100 1.00000
178 -3.4058 1.00000
179 -3.4035 1.00000
180 -3.4011 1.00000
181 -3.3998 1.00000
182 -3.3978 1.00000
183 -3.3966 1.00000
184 -3.3937 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.68565
E6 (eV) : -19.9108
E8 (eV) : -17.7748
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385686.19082384914.05282************ -174.72867 340.60569 172.84846
Hartree395798.86828395207.47017************ -70.98357 231.37608 188.04667
E(xc) -2991.05836 -2991.78583 -3010.34640 -0.47939 0.46821 -0.15682
Local ************************799466.41441 220.92844 -565.85290 -369.81645
n-local 312.71215 310.74505 250.76728 0.11146 0.13622 -0.64489
augment 3335.93147 3337.15558 3448.36008 1.38494 -0.93417 0.67507
Kinetic 9855.58743 9861.35460 10165.32497 26.24315 -8.35319 11.06100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65657 -39.59084 -26.57794 0.00002 -0.01843 -0.03409
-------------------------------------------------------------------------------------
Total -65.02169 -67.15947 8.68791 2.47636 -2.57249 1.97895
in kB -33.68494 -34.79243 4.50083 1.28290 -1.33270 1.02521
external pressure = -21.33 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)
-----------------------------------------------------------------------------------
11.08851 6.40153 29.05148 -0.008865 0.008567 -0.214775
9.70247 8.80221 29.05157 -0.001593 -0.004924 -0.216741
8.31648 6.40147 29.05169 0.005876 0.008124 -0.212836
6.93084 8.80189 29.05216 -0.003105 0.005008 -0.249246
12.47393 4.00122 29.05037 -0.011528 -0.004899 -0.203620
11.08800 1.60051 29.05151 -0.023852 -0.006404 -0.250468
9.70242 4.00145 29.05192 -0.002868 -0.002860 -0.246628
2.77306 1.60056 29.05057 -0.012107 0.000687 -0.206842
15.24604 8.80220 29.05177 -0.003635 0.024834 -0.242095
13.86018 6.40195 29.05073 -0.005537 0.017410 -0.205454
12.47419 8.80199 29.05171 0.000333 0.005633 -0.244280
5.54497 6.40178 29.05121 0.000489 0.014955 -0.204099
8.31679 1.60074 29.05171 0.018144 -0.007339 -0.249300
6.93099 4.00123 29.05113 0.011005 -0.001412 -0.204349
5.54520 1.60078 29.05069 0.009734 -0.006092 -0.205299
4.15924 4.00131 29.05059 -0.003767 0.002580 -0.230879
12.47386 7.20180 2.26550 -0.003768 -0.029931 0.161399
11.08807 4.80176 2.26556 0.018845 0.005221 0.152728
9.70229 7.20178 2.26538 0.003109 -0.009616 0.216620
2.77339 4.80110 2.26514 0.050313 -0.048814 0.291771
5.54472 0.00065 2.26542 -0.020375 -0.006648 0.155704
4.15881 2.40159 2.26503 -0.024281 0.047719 0.268806
2.77304 0.00049 2.26562 0.021251 0.002681 0.141801
1.38704 2.40100 2.26507 0.101094 0.047914 0.226158
8.31651 4.80180 2.26592 0.007119 0.012366 0.143083
6.93087 7.20163 2.26572 0.013629 -0.002991 0.149537
5.54421 4.80114 2.26590 -0.057881 -0.036769 0.244340
4.15890 7.20150 2.26591 -0.002234 -0.090082 0.186870
9.70216 2.40048 2.26551 0.026688 -0.029579 0.151247
8.31683 0.00080 2.26573 0.016065 0.009456 0.153532
6.93061 2.40109 2.26577 -0.073912 0.026271 0.179256
0.00072 0.00063 2.26600 0.003021 0.014628 0.138059
5.53503 3.19869 4.53186 0.011745 0.002567 0.052965
4.16097 5.58815 4.53784 0.002922 0.003884 0.060275
2.78622 3.20236 4.54458 -0.001849 -0.000376 0.057026
12.47498 5.59724 4.51935 0.002241 -0.004424 0.075522
6.93689 0.79663 4.51347 -0.002200 0.007323 0.074845
11.09250 7.99636 4.51782 0.007496 0.008183 0.064611
4.16041 0.79154 4.51675 0.001763 0.010607 0.077409
13.86521 7.99731 4.51293 0.001852 -0.000375 0.074367
9.70401 5.59398 4.52144 0.001642 -0.011400 0.061945
8.32326 3.18965 4.50785 -0.011354 0.003250 0.082696
6.93506 5.60034 4.51434 -0.005534 -0.013320 0.081077
11.09329 3.19354 4.51294 -0.002072 -0.000790 0.077380
8.31734 7.99614 4.51942 -0.010405 0.007850 0.064421
1.38705 0.79767 4.51259 -0.000225 0.004123 0.071444
5.54336 8.00014 4.51106 -0.003060 -0.003279 0.075890
9.70489 0.79482 4.52450 0.001255 0.005519 0.063807
6.95937 3.98662 6.78501 -0.010930 0.007812 -0.014799
5.55839 1.56478 6.81186 -0.008995 0.023526 -0.011353
4.16179 3.98133 6.88299 0.019709 -0.009417 -0.169234
8.32463 1.58489 6.83272 -0.000933 0.008677 -0.022105
5.56091 6.40901 6.81121 -0.006441 -0.029464 -0.004734
15.24976 8.79106 6.82640 0.004284 0.007688 -0.035460
13.85258 6.40504 6.81915 0.010608 -0.018309 -0.023082
12.48035 8.78774 6.82336 -0.004077 0.000118 -0.036793
2.76745 1.56604 6.81385 0.012726 0.021489 -0.014163
12.45595 3.99109 6.81847 0.023612 -0.002423 -0.024011
11.09088 1.58762 6.82541 -0.007979 -0.004394 -0.028693
9.71019 3.98808 6.82790 -0.012209 0.003529 -0.031249
9.70689 8.78251 6.82453 -0.005371 0.001515 -0.036204
8.32500 6.39135 6.83635 -0.008264 -0.010018 -0.012754
6.93422 8.78842 6.82299 0.003254 -0.003284 -0.038783
11.08853 6.39107 6.82715 -0.001161 -0.002298 -0.036604
7.20305 3.37625 9.62876 0.168922 -0.055351 -0.114703
7.19979 4.88431 9.25742 0.684047 0.872732 -0.997148
5.17347 4.13377 9.39676 0.154401 0.090548 -0.008311
3.77794 4.88951 9.32203 0.055123 -0.103143 0.044889
6.77141 4.23570 9.82752 -1.002299 -0.768251 -1.382286
4.22596 4.04171 9.11655 -0.659593 0.030138 -0.027257
8.48758 4.47085 11.71833 -0.802046 0.301239 0.187860
6.41307 5.76618 12.56610 1.621914 -2.911451 -2.284365
7.02271 4.51072 11.87467 -0.269924 2.563756 4.631662
-----------------------------------------------------------------------------------
total drift: -0.000874 0.000235 -0.004362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5780358955 eV
energy without entropy= -454.5807951458 energy(sigma->0) = -454.57895565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.377 0.217 7.204 7.798
5 0.376 0.217 7.204 7.798
6 0.377 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
16 0.377 0.217 7.204 7.799
17 0.367 0.277 7.199 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.199 7.843
20 0.366 0.275 7.199 7.840
21 0.367 0.277 7.199 7.843
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.844
24 0.366 0.276 7.203 7.844
25 0.367 0.277 7.199 7.844
26 0.368 0.278 7.199 7.844
27 0.366 0.276 7.199 7.841
28 0.366 0.276 7.202 7.845
29 0.368 0.278 7.197 7.843
30 0.367 0.278 7.197 7.843
31 0.366 0.276 7.203 7.845
32 0.368 0.278 7.197 7.843
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 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
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 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.203 7.794
53 0.375 0.214 7.212 7.801
54 0.376 0.214 7.201 7.791
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 0.212 7.208 7.795
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.201 7.793
61 0.376 0.215 7.201 7.791
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.791
64 0.376 0.215 7.200 7.791
65 1.144 0.612 0.351 2.106
66 1.170 0.662 0.368 2.200
67 1.154 0.728 0.345 2.227
68 1.162 0.617 0.347 2.126
69 0.148 0.646 0.000 0.794
70 0.147 0.641 0.000 0.788
71 0.155 0.622 0.000 0.777
72 0.157 0.610 0.000 0.767
73 0.533 0.674 0.092 1.298
--------------------------------------------------
tot 29.50 21.55 462.37 513.42
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): 6651.067
User time (sec): 5330.653
System time (sec): 1320.413
Elapsed time (sec): 6657.249
Maximum memory used (kb): 219516.
Average memory used (kb): N/A
Minor page faults: 193668
Major page faults: 0
Voluntary context switches: 3854