iterations/neb3_max1_image02_iter12_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 2024.10.03 05:29:05
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 12 2.77 14 2.77 5 2.77 15 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 1 2.78 5 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 35 2.78 5 2.78 10 2.78
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 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 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.77 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 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 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 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 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 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 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 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 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 0.337- 66 0.98 65 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.00
71 0.532 0.466 0.404-
72 0.282 0.597 0.431-
73 0.399 0.471 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666672070 0.666697180 0.999824370
0.416688790 0.916679590 0.999823580
0.416691350 0.666694890 0.999827880
0.166685200 0.916689050 0.999805020
0.916664340 0.416672180 0.999819260
0.916645160 0.166654480 0.999797700
0.666683250 0.416684110 0.999804500
0.166671520 0.166671130 0.999819340
0.916654350 0.916748340 0.999806030
0.916656440 0.666734090 0.999821160
0.666684810 0.916693650 0.999804260
0.166675240 0.666722760 0.999826710
0.666745990 0.166659750 0.999801050
0.416722150 0.416679230 0.999825460
0.416728180 0.166663200 0.999821480
0.166686370 0.416689900 0.999804010
0.750031710 0.749948320 0.078067080
0.750031760 0.500046000 0.078061920
0.500034600 0.749990190 0.078104620
0.000194170 0.499891620 0.078164700
0.499985890 0.999996730 0.078062240
0.249900480 0.250152330 0.078147770
0.250063880 0.000011160 0.078054060
0.000154370 0.250120160 0.078112540
0.500010890 0.500063100 0.078055890
0.250064600 0.750001800 0.078058840
0.249930950 0.499920990 0.078134980
0.000115690 0.749810410 0.078088800
0.750107360 0.249923270 0.078058610
0.750046980 0.000048990 0.078061450
0.499848930 0.250072610 0.078083100
0.999979970 0.000053870 0.078053000
0.332599690 0.333098860 0.156093710
0.084207200 0.582029610 0.156300280
0.084465490 0.333489030 0.156576400
0.833634730 0.582907270 0.155681380
0.584103390 0.082953240 0.155460640
0.584025010 0.832804930 0.155603360
0.333949740 0.082404110 0.155595820
0.834048820 0.832903610 0.155432210
0.583904180 0.582534810 0.155722300
0.584541130 0.332159110 0.155251730
0.333807230 0.583247040 0.155477540
0.834193980 0.332564330 0.155451970
0.333681590 0.832784010 0.155653140
0.083490650 0.083052820 0.155432830
0.083289150 0.833200330 0.155357710
0.833878170 0.082762400 0.155822250
0.419970090 0.415174970 0.233460690
0.419695830 0.163021500 0.234508820
0.167898630 0.414661400 0.236891350
0.668199360 0.165065830 0.235207780
0.167718470 0.667442840 0.234455210
0.917576390 0.915601210 0.234971860
0.915834020 0.667054930 0.234734530
0.667944230 0.915238680 0.234873630
0.167958900 0.163142220 0.234594890
0.915581340 0.415642270 0.234734830
0.917568720 0.165323470 0.234956450
0.668016170 0.415352270 0.235036220
0.418059700 0.914686620 0.234914880
0.417952760 0.665613220 0.235338800
0.167701870 0.915289790 0.234851760
0.667227100 0.665604320 0.235002660
0.475127890 0.352171850 0.330844020
0.396098490 0.509992070 0.318155720
0.251428660 0.431141830 0.323227240
0.086057020 0.510736600 0.320853950
0.389939630 0.440531200 0.337346160
0.169443030 0.421855590 0.313860310
0.532341270 0.466015720 0.403832820
0.282476260 0.596584220 0.430742520
0.399070760 0.471394230 0.411069640
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66667207 0.66669718 0.99982437
0.41668879 0.91667959 0.99982358
0.41669135 0.66669489 0.99982788
0.16668520 0.91668905 0.99980502
0.91666434 0.41667218 0.99981926
0.91664516 0.16665448 0.99979770
0.66668325 0.41668411 0.99980450
0.16667152 0.16667113 0.99981934
0.91665435 0.91674834 0.99980603
0.91665644 0.66673409 0.99982116
0.66668481 0.91669365 0.99980426
0.16667524 0.66672276 0.99982671
0.66674599 0.16665975 0.99980105
0.41672215 0.41667923 0.99982546
0.41672818 0.16666320 0.99982148
0.16668637 0.41668990 0.99980401
0.75003171 0.74994832 0.07806708
0.75003176 0.50004600 0.07806192
0.50003460 0.74999019 0.07810462
0.00019417 0.49989162 0.07816470
0.49998589 0.99999673 0.07806224
0.24990048 0.25015233 0.07814777
0.25006388 0.00001116 0.07805406
0.00015437 0.25012016 0.07811254
0.50001089 0.50006310 0.07805589
0.25006460 0.75000180 0.07805884
0.24993095 0.49992099 0.07813498
0.00011569 0.74981041 0.07808880
0.75010736 0.24992327 0.07805861
0.75004698 0.00004899 0.07806145
0.49984893 0.25007261 0.07808310
0.99997997 0.00005387 0.07805300
0.33259969 0.33309886 0.15609371
0.08420720 0.58202961 0.15630028
0.08446549 0.33348903 0.15657640
0.83363473 0.58290727 0.15568138
0.58410339 0.08295324 0.15546064
0.58402501 0.83280493 0.15560336
0.33394974 0.08240411 0.15559582
0.83404882 0.83290361 0.15543221
0.58390418 0.58253481 0.15572230
0.58454113 0.33215911 0.15525173
0.33380723 0.58324704 0.15547754
0.83419398 0.33256433 0.15545197
0.33368159 0.83278401 0.15565314
0.08349065 0.08305282 0.15543283
0.08328915 0.83320033 0.15535771
0.83387817 0.08276240 0.15582225
0.41997009 0.41517497 0.23346069
0.41969583 0.16302150 0.23450882
0.16789863 0.41466140 0.23689135
0.66819936 0.16506583 0.23520778
0.16771847 0.66744284 0.23445521
0.91757639 0.91560121 0.23497186
0.91583402 0.66705493 0.23473453
0.66794423 0.91523868 0.23487363
0.16795890 0.16314222 0.23459489
0.91558134 0.41564227 0.23473483
0.91756872 0.16532347 0.23495645
0.66801617 0.41535227 0.23503622
0.41805970 0.91468662 0.23491488
0.41795276 0.66561322 0.23533880
0.16770187 0.91528979 0.23485176
0.66722710 0.66560432 0.23500266
0.47512789 0.35217185 0.33084402
0.39609849 0.50999207 0.31815572
0.25142866 0.43114183 0.32322724
0.08605702 0.51073660 0.32085395
0.38993963 0.44053120 0.33734616
0.16944303 0.42185559 0.31386031
0.53234127 0.46601572 0.40383282
0.28247626 0.59658422 0.43074252
0.39907076 0.47139423 0.41106964
position of ions in cartesian coordinates (Angst):
11.08712906 6.40131767 29.04730754
9.70135442 8.80153305 29.04728458
8.31560512 6.40129569 29.04740951
6.92964206 8.80162388 29.04674537
12.47276727 4.00069337 29.04715908
11.08659400 1.60013916 29.04653271
9.70131805 4.00080792 29.04673026
2.77180355 1.60029903 29.04716140
15.24480370 8.80219315 29.04677471
13.85888538 6.40167207 29.04721428
12.47311323 8.80166804 29.04672329
5.54385600 6.40156328 29.04737552
8.31601611 1.60018976 29.04663003
6.92999728 4.00076106 29.04733920
5.54411277 1.60022289 29.04722357
4.15793474 4.00086351 29.04671603
12.47282758 7.20065658 2.26803682
11.08750712 4.80121020 2.26788691
9.70136673 7.20105860 2.26912744
2.77327694 4.79972791 2.27087291
11.08672544 9.60150565 2.26789620
4.15732857 2.40184686 2.27038106
2.77249510 0.00010715 2.26765855
1.38824009 2.40153798 2.26935754
8.31564553 4.80137438 2.26771172
6.93003869 7.20117007 2.26779742
5.54224646 4.80000991 2.27000948
4.15781916 7.19933243 2.26866783
9.70180244 2.39964754 2.26779074
8.31596744 0.00047038 2.26787325
6.92804011 2.40108143 2.26850224
11.08697656 0.00051723 2.26762776
5.53401638 3.19826105 4.53489846
4.16004885 5.58837886 4.54089982
2.78514020 3.20200728 4.54892177
12.47374219 5.59680575 4.52291928
6.93574301 0.79647861 4.51650625
11.09163937 7.99620739 4.52065261
4.15927044 0.79120612 4.52043356
13.86417538 7.99715487 4.51568029
9.70293985 5.59322956 4.52410811
8.32205647 3.18923800 4.51043691
6.93408818 5.60006806 4.51699724
11.09217897 3.19312874 4.51625437
8.31599094 7.99600653 4.52209884
1.38605164 0.79743473 4.51569831
5.54222285 8.00000384 4.51351589
9.70391311 0.79464625 4.52701190
6.95766808 3.98631786 6.78259569
5.55682723 1.56525697 6.81304639
4.16013006 3.98138680 6.88226463
8.32329366 1.58488568 6.83335286
5.55941392 6.40847716 6.81148889
15.24866721 8.79117894 6.82649882
13.85154585 6.40475262 6.81960381
12.47901074 8.78769810 6.82364500
2.76651427 1.56641607 6.81554693
12.45505090 3.99080465 6.81961252
11.08945503 1.58735942 6.82605112
9.70871302 3.98802021 6.82836863
9.70550563 8.78239747 6.82484341
8.32359406 6.39090999 6.83715931
6.93315705 8.78818883 6.82300962
11.08722440 6.39082454 6.82739363
7.21994245 3.38139107 9.61181612
7.21861989 4.89670776 9.24319042
5.17757759 4.13962425 9.39053030
3.78534838 4.90385639 9.32158051
6.76528436 4.22977664 9.80071896
4.21713330 4.05046208 9.11839841
8.48534927 4.47446720 11.73231666
6.43892084 5.72812549 12.51410830
7.03760795 4.52610916 11.94256372
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4764 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4220363E+04 (-0.2538530E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.102720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004254 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792539
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400388.75576364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20160852
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00081495
eigenvalues EBANDS = 2458.75474098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.36263400 eV
energy without entropy = 4220.36181905 energy(sigma->0) = 4220.36236235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325188E+04 (-0.3928684E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.102720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004254 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792539
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400388.75576364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20160852
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00264028
eigenvalues EBANDS = -1866.43003216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.82559437 eV
energy without entropy = -104.82295409 energy(sigma->0) = -104.82471427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3215497E+03 (-0.3010533E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.102720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004254 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792539
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400388.75576364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20160852
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00960153
eigenvalues EBANDS = -2187.99199465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.37531505 eV
energy without entropy = -426.38491658 energy(sigma->0) = -426.37851556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8538355E+01 (-0.8396321E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.102720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004254 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792539
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400388.75576364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20160852
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01644153
eigenvalues EBANDS = -2196.53718919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91366959 eV
energy without entropy = -434.93011112 energy(sigma->0) = -434.91915010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2919234E+00 (-0.2912543E+00)
number of electron 674.0000015 magnetization 69.8851794
augmentation part 188.3633234 magnetization 53.5912759
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.102720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10050E+02 rms(broyden)= 0.10050E+02
rms(prec ) = 0.10124E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792539
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400388.75576364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20160852
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01622562
eigenvalues EBANDS = -2196.82889672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.20559303 eV
energy without entropy = -435.22181865 energy(sigma->0) = -435.21100157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.4570964E+02 (-0.1068346E+02)
number of electron 674.0000016 magnetization 67.2688631
augmentation part 199.7039729 magnetization 50.9679046
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.919805 electrons x Angstroem
Tr[quadrupol] -14387.870892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024751 eV
added-field ion interaction 19.410270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74229E+01 rms(broyden)= 0.74221E+01
rms(prec ) = 0.80081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.03769792
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399533.64133407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.39979403
PAW double counting = 52143.75588804 -50435.97340363
entropy T*S EENTRO = 0.01244211
eigenvalues EBANDS = -2940.74841795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.49594946 eV
energy without entropy = -389.50839157 energy(sigma->0) = -389.50009683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.4490336E+03 (-0.4786353E+02)
number of electron 674.0000014 magnetization 65.7892300
augmentation part 181.1486732 magnetization 44.7980126
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -7.041790 electrons x Angstroem
Tr[quadrupol] -14410.022305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.450690 eV
added-field ion interaction -127.589851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15206E+02 rms(broyden)= 0.15206E+02
rms(prec ) = 0.20567E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
1.0136 0.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.61163872
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400446.91098925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.45731597
PAW double counting = 55844.60568272 -54167.42197556
entropy T*S EENTRO = -0.00210297
eigenvalues EBANDS = -2288.53054833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.52959460 eV
energy without entropy = -838.52749163 energy(sigma->0) = -838.52889361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.3436927E+03 (-0.1137410E+02)
number of electron 674.0000015 magnetization 62.7565437
augmentation part 195.0491054 magnetization 51.2540447
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.498425 electrons x Angstroem
Tr[quadrupol] -14407.780751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065687 eV
added-field ion interaction 36.091393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90913E+01 rms(broyden)= 0.90910E+01
rms(prec ) = 0.10250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
1.3797 0.3346 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.67788613
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400227.82604704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.91489110
PAW double counting = 57769.14062870 -56116.18514672
entropy T*S EENTRO = 0.00136738
eigenvalues EBANDS = -2304.22181267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.83684903 eV
energy without entropy = -494.83821641 energy(sigma->0) = -494.83730483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.8123099E+02 (-0.7201264E+01)
number of electron 674.0000015 magnetization 59.8771262
augmentation part 200.5491581 magnetization 50.0500504
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.580773 electrons x Angstroem
Tr[quadrupol] -14384.737323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009868 eV
added-field ion interaction -17.454253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57369E+01 rms(broyden)= 0.57367E+01
rms(prec ) = 0.76428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
1.7507 0.6562 0.3526 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.18805888
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399525.76332698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81648904
PAW double counting = 60745.61845003 -59125.09772316
entropy T*S EENTRO = -0.03099277
eigenvalues EBANDS = -2844.99819812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60585899 eV
energy without entropy = -413.57486622 energy(sigma->0) = -413.59552807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.3214183E+02 (-0.3795364E+01)
number of electron 674.0000015 magnetization 57.9487475
augmentation part 200.1213963 magnetization 43.2499597
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.199008 electrons x Angstroem
Tr[quadrupol] -14410.409504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.141469 eV
added-field ion interaction -66.087864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37802E+01 rms(broyden)= 0.37800E+01
rms(prec ) = 0.52099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.9062 0.5917 0.5917 0.3371 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.42284694
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400151.69023172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.97891526
PAW double counting = 61491.81569578 -59866.20081533
entropy T*S EENTRO = -0.01725268
eigenvalues EBANDS = -2147.43457311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.46403076 eV
energy without entropy = -381.44677809 energy(sigma->0) = -381.45827987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) :-0.1425095E+01 (-0.2011079E+01)
number of electron 674.0000016 magnetization 56.4763727
augmentation part 200.4498644 magnetization 40.2735032
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.428015 electrons x Angstroem
Tr[quadrupol] -14417.447759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005360 eV
added-field ion interaction -15.417412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41637E+01 rms(broyden)= 0.41630E+01
rms(prec ) = 0.53246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
2.1429 0.5832 0.4593 0.4593 0.1247 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.22940809
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400274.90204593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.91078171
PAW double counting = 62087.19200363 -60464.66219371
entropy T*S EENTRO = -0.01377612
eigenvalues EBANDS = -2073.30468705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88912527 eV
energy without entropy = -382.87534915 energy(sigma->0) = -382.88453323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) : 0.9621107E+01 (-0.5996592E+00)
number of electron 674.0000016 magnetization 55.4869622
augmentation part 200.5801157 magnetization 39.9675021
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.031869 electrons x Angstroem
Tr[quadrupol] -14411.428911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.338100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26419E+01 rms(broyden)= 0.26418E+01
rms(prec ) = 0.32658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
2.0430 0.5938 0.5938 0.4757 0.4757 0.1244 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31404998
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400152.77933408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03055991
PAW double counting = 62709.31193621 -61094.00475409
entropy T*S EENTRO = -0.00987950
eigenvalues EBANDS = -2190.79198071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.26801818 eV
energy without entropy = -373.25813868 energy(sigma->0) = -373.26472502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.7414225E+00 (-0.3093071E+00)
number of electron 674.0000016 magnetization 54.6271579
augmentation part 200.9576847 magnetization 38.3853493
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.294967 electrons x Angstroem
Tr[quadrupol] -14405.363556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002545 eV
added-field ion interaction 15.025326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19745E+01 rms(broyden)= 0.19744E+01
rms(prec ) = 0.24817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
2.0631 0.6638 0.6638 0.1245 0.4311 0.4311 0.3839 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.67496072
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -400003.80488088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02798025
PAW double counting = 62382.48951260 -60764.68434351
entropy T*S EENTRO = -0.00080537
eigenvalues EBANDS = -2356.89040362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.52659572 eV
energy without entropy = -372.52579035 energy(sigma->0) = -372.52632726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.1404767E+01 (-0.1538682E+00)
number of electron 674.0000016 magnetization 52.6473723
augmentation part 200.9788284 magnetization 37.2051471
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.383657 electrons x Angstroem
Tr[quadrupol] -14401.140838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004306 eV
added-field ion interaction 18.398390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12933E+01 rms(broyden)= 0.12932E+01
rms(prec ) = 0.13881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
2.1280 0.8936 0.8936 0.5511 0.4305 0.4305 0.1245 0.2721 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.04626386
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399917.07246686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12688321
PAW double counting = 62396.79773016 -60779.29184261
entropy T*S EENTRO = -0.01363302
eigenvalues EBANDS = -2445.18568175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.93136292 eV
energy without entropy = -373.91772990 energy(sigma->0) = -373.92681858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) :-0.7158578E+01 (-0.1705788E+00)
number of electron 674.0000015 magnetization 50.3701601
augmentation part 201.0440846 magnetization 35.3845335
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.513067 electrons x Angstroem
Tr[quadrupol] -14395.358822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007701 eV
added-field ion interaction 21.542687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17692E+01 rms(broyden)= 0.17691E+01
rms(prec ) = 0.21721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
2.0083 0.9629 0.9629 0.6129 0.6129 0.3948 0.3948 0.1245 0.2491 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.18716602
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399815.19590770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.69974035
PAW double counting = 62556.57067246 -60940.56976879
entropy T*S EENTRO = -0.01470441
eigenvalues EBANDS = -2551.42852298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08994096 eV
energy without entropy = -381.07523655 energy(sigma->0) = -381.08503949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.2934043E+01 (-0.1665765E+00)
number of electron 674.0000015 magnetization 48.0582575
augmentation part 200.5984160 magnetization 32.6888755
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.525998 electrons x Angstroem
Tr[quadrupol] -14396.242741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008094 eV
added-field ion interaction 14.238695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13174E+01 rms(broyden)= 0.13174E+01
rms(prec ) = 0.16104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6804
1.6858 1.6858 0.9273 0.7175 0.7175 0.3845 0.3845 0.3879 0.1245 0.2736
0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.88278037
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399867.83722437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03630158
PAW double counting = 62474.48082448 -60855.56783584
entropy T*S EENTRO = -0.01827315
eigenvalues EBANDS = -2495.66194078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02398362 eV
energy without entropy = -384.00571047 energy(sigma->0) = -384.01789257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.4659853E+01 (-0.1766155E+00)
number of electron 674.0000015 magnetization 45.7185619
augmentation part 200.2102536 magnetization 30.7402638
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.460033 electrons x Angstroem
Tr[quadrupol] -14397.886229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006191 eV
added-field ion interaction 11.080454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93663E+00 rms(broyden)= 0.93660E+00
rms(prec ) = 0.10416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
1.9230 1.9230 0.9729 0.6819 0.6819 0.6670 0.3733 0.3733 0.1245 0.2667
0.2296 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.72644231
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399921.81370052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.63823322
PAW double counting = 62365.81354680 -60744.51005458
entropy T*S EENTRO = -0.00248151
eigenvalues EBANDS = -2442.19720678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68383696 eV
energy without entropy = -388.68135545 energy(sigma->0) = -388.68300979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.2717369E+01 (-0.7725407E-01)
number of electron 674.0000015 magnetization 43.8664544
augmentation part 200.2028013 magnetization 29.4692475
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.581991 electrons x Angstroem
Tr[quadrupol] -14396.995707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009909 eV
added-field ion interaction 12.281523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68319E+00 rms(broyden)= 0.68317E+00
rms(prec ) = 0.76147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
2.0311 2.0311 0.9634 0.6786 0.6786 0.6958 0.4053 0.4053 0.3802 0.1245
0.2557 0.2557 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.92379312
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399906.93352366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.68234626
PAW double counting = 62387.72424315 -60767.03675185
entropy T*S EENTRO = -0.00398194
eigenvalues EBANDS = -2458.41871502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.40120585 eV
energy without entropy = -391.39722391 energy(sigma->0) = -391.39987853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.2892335E+01 (-0.5821967E-01)
number of electron 674.0000015 magnetization 41.8529453
augmentation part 200.3224535 magnetization 28.2172324
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.716609 electrons x Angstroem
Tr[quadrupol] -14396.206150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015024 eV
added-field ion interaction 32.227107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67724E+00 rms(broyden)= 0.67723E+00
rms(prec ) = 0.76063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
2.1499 2.1499 0.7206 0.7206 0.8252 0.8252 0.5854 0.3980 0.3980 0.1245
0.2974 0.2668 0.2263 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.86426294
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399865.88041494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.47558572
PAW double counting = 62355.26721029 -60735.09383739
entropy T*S EENTRO = -0.00863908
eigenvalues EBANDS = -2519.57909284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.29354121 eV
energy without entropy = -394.28490213 energy(sigma->0) = -394.29066152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.2448382E+01 (-0.5632525E-01)
number of electron 674.0000015 magnetization 39.1050774
augmentation part 200.4354433 magnetization 26.3782712
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.824339 electrons x Angstroem
Tr[quadrupol] -14395.093837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019880 eV
added-field ion interaction 39.531448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63799E+00 rms(broyden)= 0.63798E+00
rms(prec ) = 0.69967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.2256 2.2256 1.0036 1.0036 0.7303 0.7303 0.5120 0.5120 0.3801 0.3801
0.1245 0.2638 0.2422 0.2147 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.16374776
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399829.25264270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.72881901
PAW double counting = 62272.13316679 -60651.81327835
entropy T*S EENTRO = -0.01656738
eigenvalues EBANDS = -2564.34655275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.74192353 eV
energy without entropy = -396.72535615 energy(sigma->0) = -396.73640107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11626
total energy-change (2. order) :-0.2777124E+01 (-0.8016297E-01)
number of electron 674.0000015 magnetization 35.7856776
augmentation part 200.4900595 magnetization 24.2274375
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.939962 electrons x Angstroem
Tr[quadrupol] -14394.254112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025848 eV
added-field ion interaction 50.685198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63328E+00 rms(broyden)= 0.63327E+00
rms(prec ) = 0.68705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7499
2.3050 2.3050 1.2954 1.2954 0.6898 0.6898 0.6395 0.6395 0.3839 0.3839
0.1245 0.3457 0.2540 0.2540 0.1916 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.31152965
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399796.74082145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.87906525
PAW double counting = 62186.65758145 -60566.06965020
entropy T*S EENTRO = -0.01712678
eigenvalues EBANDS = -2609.20100957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.51904756 eV
energy without entropy = -399.50192077 energy(sigma->0) = -399.51333863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.2959396E+01 (-0.8685804E-01)
number of electron 674.0000015 magnetization 30.4360014
augmentation part 200.4133383 magnetization 19.9954776
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.001060 electrons x Angstroem
Tr[quadrupol] -14393.277709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029318 eV
added-field ion interaction 48.006139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66084E+00 rms(broyden)= 0.66084E+00
rms(prec ) = 0.74460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
3.8453 2.2629 1.4803 1.4803 0.6995 0.6995 0.6727 0.6727 0.5443 0.3851
0.3851 0.1245 0.3066 0.2602 0.2441 0.1912 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.62900151
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399780.95968127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.78752641
PAW double counting = 62140.17010586 -60519.44351314
entropy T*S EENTRO = -0.01565897
eigenvalues EBANDS = -2623.30760816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.47844366 eV
energy without entropy = -402.46278469 energy(sigma->0) = -402.47322400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12865
total energy-change (2. order) :-0.4217806E+01 (-0.1764021E+00)
number of electron 674.0000015 magnetization 25.1169521
augmentation part 200.2283436 magnetization 17.0058637
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.963597 electrons x Angstroem
Tr[quadrupol] -14393.232495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027164 eV
added-field ion interaction 43.334569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76524E+00 rms(broyden)= 0.76523E+00
rms(prec ) = 0.87814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
5.0655 2.3992 1.5288 1.5288 0.7105 0.7105 0.6792 0.6792 0.6021 0.3821
0.3821 0.1245 0.3288 0.2588 0.2360 0.2360 0.1909 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.95958486
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399780.08045949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.73500800
PAW double counting = 62044.07961393 -60422.88539792
entropy T*S EENTRO = -0.02995508
eigenvalues EBANDS = -2621.13602850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.69625011 eV
energy without entropy = -406.66629503 energy(sigma->0) = -406.68626509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12614
total energy-change (2. order) :-0.2827061E+01 (-0.1347948E+00)
number of electron 674.0000015 magnetization 23.9456497
augmentation part 200.0987901 magnetization 18.2629837
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.896578 electrons x Angstroem
Tr[quadrupol] -14395.932594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023517 eV
added-field ion interaction 75.096455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67679E+00 rms(broyden)= 0.67678E+00
rms(prec ) = 0.73836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
5.1247 2.4112 1.5352 1.5352 0.7111 0.7111 0.6817 0.6817 0.5957 0.3820
0.3820 0.1245 0.3289 0.2591 0.2374 0.2292 0.1907 0.1966 0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.72511795
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399790.80920709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51094730
PAW double counting = 61916.19937752 -60294.29187171
entropy T*S EENTRO = -0.02636419
eigenvalues EBANDS = -2643.49269528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52331140 eV
energy without entropy = -409.49694721 energy(sigma->0) = -409.51452334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.7114346E+00 (-0.8512103E-02)
number of electron 674.0000015 magnetization 24.5942336
augmentation part 200.0649902 magnetization 19.4635923
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.838325 electrons x Angstroem
Tr[quadrupol] -14395.040177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020560 eV
added-field ion interaction 47.705916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64920E+00 rms(broyden)= 0.64919E+00
rms(prec ) = 0.70763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
5.0971 2.3910 1.5204 1.5204 0.7109 0.7109 0.6786 0.6786 0.6113 0.3402
0.3815 0.3815 0.3390 0.1245 0.2589 0.2475 0.2475 0.1974 0.1901 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.33753569
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399795.88747068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90987051
PAW double counting = 61889.59721939 -60267.52825589
entropy T*S EENTRO = -0.02255850
eigenvalues EBANDS = -2611.30247060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23474598 eV
energy without entropy = -410.21218749 energy(sigma->0) = -410.22722648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.3780797E+00 (-0.1894808E-02)
number of electron 674.0000015 magnetization 25.1793576
augmentation part 200.0801342 magnetization 19.7134082
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.887324 electrons x Angstroem
Tr[quadrupol] -14396.110720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023034 eV
added-field ion interaction 76.968787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64311E+00 rms(broyden)= 0.64311E+00
rms(prec ) = 0.69727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8393
5.0202 2.3821 1.5083 1.5083 0.9608 0.7122 0.7122 0.6817 0.6817 0.5943
0.3795 0.3795 0.1245 0.3377 0.2859 0.2859 0.2600 0.2399 0.2036 0.1914
0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.59793243
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399791.77961577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23078365
PAW double counting = 61900.20008274 -60278.18975070
entropy T*S EENTRO = -0.02589690
eigenvalues EBANDS = -2644.55158581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85666627 eV
energy without entropy = -409.83076937 energy(sigma->0) = -409.84803397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) : 0.2206149E+00 (-0.1014921E-02)
number of electron 674.0000015 magnetization 27.4821909
augmentation part 200.0920731 magnetization 21.6905731
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.928360 electrons x Angstroem
Tr[quadrupol] -14396.692804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025214 eV
added-field ion interaction 94.377816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63324E+00 rms(broyden)= 0.63324E+00
rms(prec ) = 0.68555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
4.9044 2.4289 2.3397 1.4933 1.4933 0.7169 0.7169 0.6989 0.6989 0.5347
0.5020 0.5020 0.3855 0.3855 0.1245 0.3242 0.2569 0.2569 0.2449 0.2010
0.1911 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.00478209
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399787.50034731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42104371
PAW double counting = 61905.25707635 -60283.25147954
entropy T*S EENTRO = -0.02846534
eigenvalues EBANDS = -2666.20004540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63605134 eV
energy without entropy = -409.60758600 energy(sigma->0) = -409.62656290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12637
total energy-change (2. order) : 0.6152827E+00 (-0.7533408E-02)
number of electron 674.0000015 magnetization 31.8022655
augmentation part 200.1255213 magnetization 24.7606885
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.934518 electrons x Angstroem
Tr[quadrupol] -14393.926762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025550 eV
added-field ion interaction 61.544648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73435E+00 rms(broyden)= 0.73435E+00
rms(prec ) = 0.84481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
4.9956 4.3859 2.3656 1.4761 1.4761 0.7231 0.7231 0.6820 0.6820 0.6737
0.6737 0.5688 0.3832 0.3832 0.1245 0.3250 0.2661 0.2661 0.2437 0.2255
0.1911 0.2018 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.17127838
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399772.81296876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12047089
PAW double counting = 61935.60460944 -60313.73099495
entropy T*S EENTRO = -0.03031172
eigenvalues EBANDS = -2648.00423607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02076869 eV
energy without entropy = -408.99045697 energy(sigma->0) = -409.01066478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14477
total energy-change (2. order) : 0.1207995E+01 (-0.1618135E-01)
number of electron 674.0000015 magnetization 36.1488356
augmentation part 200.1493435 magnetization 26.8460416
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.020488 electrons x Angstroem
Tr[quadrupol] -14392.103764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030467 eV
added-field ion interaction 55.027334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73832E+00 rms(broyden)= 0.73831E+00
rms(prec ) = 0.84879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
6.2959 5.0769 2.4361 1.4506 1.4506 0.7924 0.7924 0.7149 0.7149 0.6512
0.6512 0.6037 0.3821 0.3821 0.1245 0.3374 0.3160 0.2640 0.2468 0.2468
0.2020 0.1911 0.1765 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.64904741
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399757.27949719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.60935736
PAW double counting = 61977.47563700 -60355.64178856
entropy T*S EENTRO = -0.01468358
eigenvalues EBANDS = -2657.27223056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.81277403 eV
energy without entropy = -407.79809045 energy(sigma->0) = -407.80787950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14591
total energy-change (2. order) : 0.4853265E+00 (-0.1609223E-01)
number of electron 674.0000015 magnetization 27.6562144
augmentation part 200.1216754 magnetization 17.3159362
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.107793 electrons x Angstroem
Tr[quadrupol] -14390.617364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035903 eV
added-field ion interaction 46.514041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72227E+00 rms(broyden)= 0.72226E+00
rms(prec ) = 0.75250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
5.9878 2.3439 1.7927 1.7927 1.4418 1.4418 0.7148 0.7148 0.8302 0.8302
0.6928 0.6015 0.6015 0.3823 0.3823 0.1245 0.3560 0.3166 0.2602 0.2535
0.2450 0.2015 0.1911 0.1842 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.13031799
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399749.34665786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.43990521
PAW double counting = 61989.58009776 -60367.51577781
entropy T*S EENTRO = -0.00096455
eigenvalues EBANDS = -2657.27575238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.32744754 eV
energy without entropy = -407.32648300 energy(sigma->0) = -407.32712603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15391
total energy-change (2. order) :-0.3397335E+01 (-0.4752136E-01)
number of electron 674.0000015 magnetization 17.9354933
augmentation part 200.0511366 magnetization 10.2890863
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.911143 electrons x Angstroem
Tr[quadrupol] -14395.682760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024287 eV
added-field ion interaction 73.597821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52015E+00 rms(broyden)= 0.52013E+00
rms(prec ) = 0.53164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
8.9632 2.5172 2.5172 2.2466 1.4300 1.4300 1.0184 1.0184 0.7115 0.7115
0.6489 0.6489 0.5453 0.5453 0.3828 0.3828 0.1245 0.3311 0.3107 0.2584
0.2584 0.2434 0.2013 0.1911 0.1830 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.22571368
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399795.58098571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76300172
PAW double counting = 61923.93749997 -60301.72293091
entropy T*S EENTRO = -0.02699287
eigenvalues EBANDS = -2637.98147298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72478300 eV
energy without entropy = -410.69779014 energy(sigma->0) = -410.71578538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16269
total energy-change (2. order) :-0.2741601E+01 (-0.7529514E-01)
number of electron 674.0000015 magnetization 9.1924920
augmentation part 199.9539930 magnetization 5.8505404
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.611942 electrons x Angstroem
Tr[quadrupol] -14399.722884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010955 eV
added-field ion interaction 58.558898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62533E+00 rms(broyden)= 0.62531E+00
rms(prec ) = 0.64517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
11.2251 2.7202 2.7202 2.2033 1.4617 1.4617 1.0570 1.0570 0.7115 0.7115
0.6593 0.6593 0.5116 0.5116 0.3830 0.3830 0.1245 0.3272 0.3272 0.2777
0.2644 0.2467 0.2467 0.2013 0.1911 0.1726 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.20012277
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399853.14777146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18905378
PAW double counting = 61849.37809305 -60227.01575393
entropy T*S EENTRO = -0.00807750
eigenvalues EBANDS = -2565.72343517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46638438 eV
energy without entropy = -413.45830687 energy(sigma->0) = -413.46369187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15572
total energy-change (2. order) :-0.1057324E+01 (-0.3745492E-01)
number of electron 674.0000015 magnetization 3.5962075
augmentation part 199.9438042 magnetization 2.0952818
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.317563 electrons x Angstroem
Tr[quadrupol] -14402.088488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002950 eV
added-field ion interaction 31.336183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41597E+00 rms(broyden)= 0.41595E+00
rms(prec ) = 0.42893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
12.7747 2.6971 2.6971 2.1723 1.4812 1.4812 1.0622 1.0622 0.7113 0.7113
0.6446 0.6446 0.5075 0.5075 0.3832 0.3832 0.1245 0.3403 0.3403 0.2945
0.2655 0.2415 0.2415 0.2229 0.2012 0.1911 0.1726 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.98541269
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399892.06298464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11123391
PAW double counting = 61798.90122861 -60176.63657821
entropy T*S EENTRO = 0.01419670
eigenvalues EBANDS = -2499.49760111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52370795 eV
energy without entropy = -414.53790465 energy(sigma->0) = -414.52844019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14384
total energy-change (2. order) :-0.5976550E+00 (-0.1669206E-01)
number of electron 674.0000015 magnetization 2.4334606
augmentation part 199.9613701 magnetization 1.8544187
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.069770 electrons x Angstroem
Tr[quadrupol] -14403.372986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 3.762152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34856E+00 rms(broyden)= 0.34855E+00
rms(prec ) = 0.36133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
12.9977 2.6760 2.6760 2.1526 1.4905 1.4905 1.0524 1.0524 0.7112 0.7112
0.6304 0.6304 0.5313 0.5313 0.3834 0.3834 0.1245 0.2892 0.2892 0.3418
0.3118 0.2609 0.2609 0.2415 0.1725 0.1803 0.2014 0.1911 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41418928
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399915.58637872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50398340
PAW double counting = 61773.41002879 -60151.30505525
entropy T*S EENTRO = 0.00877969
eigenvalues EBANDS = -2448.22829429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12136300 eV
energy without entropy = -415.13014269 energy(sigma->0) = -415.12428957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11066
total energy-change (2. order) : 0.1080894E+00 (-0.1710771E-02)
number of electron 674.0000015 magnetization 3.9785190
augmentation part 199.9663750 magnetization 3.7089277
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.001591 electrons x Angstroem
Tr[quadrupol] -14403.962418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.047819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32954E+00 rms(broyden)= 0.32954E+00
rms(prec ) = 0.34032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
13.1676 2.8352 2.8352 1.9767 1.5780 1.5780 0.9734 0.9734 0.8694 0.8694
0.7131 0.7131 0.6249 0.6249 0.5309 0.5309 0.3828 0.3828 0.1245 0.3377
0.3377 0.3017 0.2576 0.2576 0.2439 0.2013 0.1911 0.1825 0.1723 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60436085
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399922.23292556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60207052
PAW double counting = 61782.51071527 -60160.55461831
entropy T*S EENTRO = 0.00737727
eigenvalues EBANDS = -2437.61163770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01327356 eV
energy without entropy = -415.02065083 energy(sigma->0) = -415.01573265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.3644115E+00 (-0.4202178E-02)
number of electron 674.0000015 magnetization 3.2728273
augmentation part 199.9819705 magnetization 2.8029000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.027936 electrons x Angstroem
Tr[quadrupol] -14403.820077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.506169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26349E+00 rms(broyden)= 0.26348E+00
rms(prec ) = 0.29291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
16.6777 2.7587 2.7587 1.9802 1.9802 1.4716 1.1976 1.1976 0.9122 0.9122
0.7116 0.7116 0.6119 0.6119 0.5541 0.4721 0.4721 0.3824 0.3824 0.3621
0.1245 0.3101 0.2805 0.2576 0.2576 0.2434 0.2013 0.1911 0.1824 0.1725
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15832604
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399917.05563751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14654081
PAW double counting = 61851.72003440 -60230.29228252
entropy T*S EENTRO = 0.00681765
eigenvalues EBANDS = -2442.72286807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37768510 eV
energy without entropy = -415.38450275 energy(sigma->0) = -415.37995765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13396
total energy-change (2. order) :-0.5915663E+00 (-0.7065175E-02)
number of electron 674.0000015 magnetization 1.2347168
augmentation part 200.0316325 magnetization 0.9620882
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.012862 electrons x Angstroem
Tr[quadrupol] -14404.647049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.693538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27116E+00 rms(broyden)= 0.27116E+00
rms(prec ) = 0.33781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
18.8363 2.5738 2.5738 2.1301 2.1301 1.4682 1.2500 1.2500 0.8801 0.8801
0.7103 0.7103 0.6642 0.6642 0.6186 0.4668 0.4668 0.3824 0.3824 0.4194
0.1245 0.3285 0.3109 0.2667 0.2579 0.2579 0.2437 0.2013 0.1911 0.1825
0.1725 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34571278
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399915.16605348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38936777
PAW double counting = 61893.14135028 -60272.28605122
entropy T*S EENTRO = 0.00387055
eigenvalues EBANDS = -2444.05883220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96925141 eV
energy without entropy = -415.97312196 energy(sigma->0) = -415.97054159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11902
total energy-change (2. order) : 0.4541905E-01 (-0.3273175E-02)
number of electron 674.0000015 magnetization 0.6520216
augmentation part 200.0511070 magnetization 0.7814923
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.092367 electrons x Angstroem
Tr[quadrupol] -14405.272825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction -3.051547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19684E+00 rms(broyden)= 0.19684E+00
rms(prec ) = 0.22456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
20.6372 2.4892 2.4892 2.2643 2.2643 1.5855 1.2905 1.2905 0.9666 0.9666
0.7112 0.7112 0.7136 0.7136 0.6101 0.5642 0.4772 0.4772 0.3825 0.3825
0.1245 0.3452 0.3183 0.2973 0.2575 0.2575 0.2444 0.2413 0.2013 0.1911
0.1825 0.1725 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60038325
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399917.05377027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29681696
PAW double counting = 61877.61810082 -60256.85556918
entropy T*S EENTRO = 0.00522550
eigenvalues EBANDS = -2438.19640353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92383236 eV
energy without entropy = -415.92905786 energy(sigma->0) = -415.92557419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.2514663E+00 (-0.1420064E-02)
number of electron 674.0000015 magnetization 0.7335698
augmentation part 200.0581681 magnetization 0.9162423
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117088 electrons x Angstroem
Tr[quadrupol] -14405.247762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -2.470856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17390E+00 rms(broyden)= 0.17390E+00
rms(prec ) = 0.18789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
21.2672 2.4807 2.4807 2.3050 2.3050 1.6459 1.3137 1.3137 1.0059 1.0059
0.7115 0.7115 0.7099 0.7099 0.5836 0.5836 0.4843 0.4843 0.3825 0.3825
0.1245 0.3467 0.3467 0.3046 0.2595 0.2595 0.2553 0.2433 0.2013 0.1911
0.1977 0.1824 0.1725 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18092308
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399911.62851649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96334718
PAW double counting = 61872.90315446 -60252.15494319
entropy T*S EENTRO = 0.00447415
eigenvalues EBANDS = -2444.10512196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17529867 eV
energy without entropy = -416.17977282 energy(sigma->0) = -416.17679006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.1942927E+00 (-0.6067318E-03)
number of electron 674.0000015 magnetization 0.7746919
augmentation part 200.0602809 magnetization 0.9088717
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.098494 electrons x Angstroem
Tr[quadrupol] -14405.013216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -4.723334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13264E+00 rms(broyden)= 0.13264E+00
rms(prec ) = 0.14272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
21.7287 2.4803 2.4803 2.2953 2.2953 1.6992 1.3376 1.3376 1.0509 1.0509
0.7119 0.7119 0.7376 0.7376 0.5859 0.5859 0.5877 0.4956 0.4956 0.3825
0.3825 0.3525 0.1245 0.3109 0.2982 0.2578 0.2578 0.2436 0.2501 0.2013
0.1911 0.1825 0.1670 0.1724 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92856198
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399905.92908210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72286316
PAW double counting = 61875.59468240 -60254.86059771
entropy T*S EENTRO = 0.00421130
eigenvalues EBANDS = -2447.49161451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36959139 eV
energy without entropy = -416.37380269 energy(sigma->0) = -416.37099516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.1509157E+00 (-0.4486949E-03)
number of electron 674.0000015 magnetization 0.6799190
augmentation part 200.0714235 magnetization 0.7920335
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.069797 electrons x Angstroem
Tr[quadrupol] -14404.752858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction -4.388382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12733E+00 rms(broyden)= 0.12733E+00
rms(prec ) = 0.14346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
21.9984 2.4861 2.4861 2.3116 2.3116 1.9107 1.2556 1.2556 1.1127 1.1127
0.8688 0.8688 0.7112 0.7112 0.6528 0.6528 0.6102 0.4857 0.4857 0.3824
0.3824 0.1245 0.3662 0.3170 0.3170 0.2981 0.2577 0.2577 0.2430 0.2459
0.2013 0.1911 0.1825 0.1725 0.1676 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26365568
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399897.51632431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52058796
PAW double counting = 61877.04775211 -60256.34212852
entropy T*S EENTRO = 0.00373199
eigenvalues EBANDS = -2456.15916609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52050707 eV
energy without entropy = -416.52423907 energy(sigma->0) = -416.52175107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.1072330E+00 (-0.8042111E-03)
number of electron 674.0000015 magnetization 1.0017703
augmentation part 200.0930837 magnetization 1.1012336
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.040930 electrons x Angstroem
Tr[quadrupol] -14404.251378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -2.695511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11181E+00 rms(broyden)= 0.11181E+00
rms(prec ) = 0.12976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
21.9097 2.4950 2.4950 2.4653 2.4653 2.0456 1.3623 1.3623 1.0500 1.0500
0.9546 0.9546 0.7108 0.7108 0.6689 0.6689 0.6017 0.4894 0.4894 0.5095
0.3825 0.3825 0.1245 0.3419 0.3376 0.3062 0.2793 0.2578 0.2578 0.2433
0.2433 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95661939
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399879.99759123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31489920
PAW double counting = 61877.07501191 -60256.41683910
entropy T*S EENTRO = 0.00327883
eigenvalues EBANDS = -2475.22450316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62774006 eV
energy without entropy = -416.63101890 energy(sigma->0) = -416.62883301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11391
total energy-change (2. order) :-0.1054666E+00 (-0.6866320E-03)
number of electron 674.0000015 magnetization 1.7939347
augmentation part 200.1105605 magnetization 1.7959329
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.000999 electrons x Angstroem
Tr[quadrupol] -14403.534672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.065771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85043E-01 rms(broyden)= 0.85041E-01
rms(prec ) = 0.98696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
21.6975 2.4893 2.4893 2.6567 2.6567 2.2424 1.4941 1.4941 1.0131 1.0131
1.0488 1.0488 0.7109 0.7109 0.6789 0.6789 0.6175 0.6175 0.5039 0.5039
0.3825 0.3825 0.4151 0.1245 0.3505 0.3109 0.2983 0.2742 0.2579 0.2579
0.2436 0.2413 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58640850
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399860.07690891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12520626
PAW double counting = 61884.17981451 -60263.58303346
entropy T*S EENTRO = 0.00289420
eigenvalues EBANDS = -2497.62897190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73320670 eV
energy without entropy = -416.73610090 energy(sigma->0) = -416.73417143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12874
total energy-change (2. order) :-0.1965450E+00 (-0.1903126E-02)
number of electron 674.0000015 magnetization 1.5351266
augmentation part 200.1367258 magnetization 1.3045483
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.092824 electrons x Angstroem
Tr[quadrupol] -14401.881938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 5.559224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60295E-01 rms(broyden)= 0.60291E-01
rms(prec ) = 0.62423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
21.8581 2.8993 2.5019 2.5019 2.4605 2.4605 1.6143 1.6143 1.1107 1.1107
1.0161 1.0161 0.7110 0.7110 0.6874 0.6874 0.6633 0.6633 0.5294 0.4909
0.4909 0.3825 0.3825 0.1245 0.3544 0.3387 0.3331 0.3012 0.2710 0.2579
0.2579 0.2437 0.2417 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.21115210
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399819.46604305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80273809
PAW double counting = 61897.49293633 -60276.96672441
entropy T*S EENTRO = 0.00255419
eigenvalues EBANDS = -2543.66774901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92975166 eV
energy without entropy = -416.93230585 energy(sigma->0) = -416.93060306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11610
total energy-change (2. order) :-0.1264116E+00 (-0.6551741E-03)
number of electron 674.0000015 magnetization 1.1134184
augmentation part 200.1575641 magnetization 0.8823465
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.151690 electrons x Angstroem
Tr[quadrupol] -14400.793028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000673 eV
added-field ion interaction 7.274346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45725E-01 rms(broyden)= 0.45723E-01
rms(prec ) = 0.46855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
22.0622 4.3748 2.5149 2.5149 2.5802 2.0751 2.0751 1.4153 1.1913 1.1913
1.0125 1.0125 0.7110 0.7110 0.7627 0.7627 0.6804 0.6804 0.4952 0.4952
0.5163 0.5163 0.3825 0.3825 0.1245 0.3563 0.3389 0.3130 0.2987 0.2703
0.2579 0.2579 0.2437 0.2413 0.2013 0.1911 0.1825 0.1725 0.1677 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92585276
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399793.75300311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60258309
PAW double counting = 61898.16356673 -60277.65993604
entropy T*S EENTRO = 0.00280754
eigenvalues EBANDS = -2570.99941837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05616330 eV
energy without entropy = -417.05897084 energy(sigma->0) = -417.05709915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.3636372E-01 (-0.6303108E-03)
number of electron 674.0000015 magnetization 0.8522511
augmentation part 200.1788281 magnetization 0.6599850
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.209428 electrons x Angstroem
Tr[quadrupol] -14399.683318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001283 eV
added-field ion interaction 8.793450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40686E-01 rms(broyden)= 0.40684E-01
rms(prec ) = 0.42560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
22.1504 5.6496 2.5172 2.5172 2.6688 2.2689 2.2689 1.2606 1.2606 1.2375
0.9871 0.9871 0.7110 0.7110 0.8198 0.8198 0.6857 0.6857 0.5809 0.5809
0.4946 0.4946 0.3825 0.3825 0.3782 0.1245 0.3402 0.3249 0.3016 0.2804
0.2660 0.2578 0.2578 0.2436 0.2414 0.2013 0.1911 0.1825 0.1725 0.1677
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.44434696
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399768.70093509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50158706
PAW double counting = 61901.53455973 -60281.08821327
entropy T*S EENTRO = 0.00274974
eigenvalues EBANDS = -2597.44800625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09252703 eV
energy without entropy = -417.09527676 energy(sigma->0) = -417.09344360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.3289707E-02 (-0.4938481E-03)
number of electron 674.0000015 magnetization 0.5889449
augmentation part 200.1906726 magnetization 0.4209785
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.260982 electrons x Angstroem
Tr[quadrupol] -14398.513709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001993 eV
added-field ion interaction 7.064737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46993E-01 rms(broyden)= 0.46992E-01
rms(prec ) = 0.52588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
22.3217 6.5911 2.5187 2.5187 2.6076 2.4080 2.4080 1.3296 1.3296 1.0465
0.9583 0.9583 0.9434 0.9434 0.7110 0.7110 0.6751 0.6751 0.6610 0.6610
0.4932 0.4932 0.5179 0.3825 0.3825 0.1245 0.3608 0.3527 0.3130 0.2987
0.2746 0.2579 0.2579 0.2543 0.2437 0.2413 0.2013 0.1911 0.1825 0.1725
0.1677 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.71492378
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399747.24510797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45685556
PAW double counting = 61909.70967423 -60289.33354590
entropy T*S EENTRO = 0.00244660
eigenvalues EBANDS = -2617.06244713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09581673 eV
energy without entropy = -417.09826334 energy(sigma->0) = -417.09663227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11053
total energy-change (2. order) :-0.4080829E-01 (-0.2789747E-03)
number of electron 674.0000015 magnetization 0.2077533
augmentation part 200.1912830 magnetization 0.0930649
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.279787 electrons x Angstroem
Tr[quadrupol] -14397.915441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002290 eV
added-field ion interaction 5.904220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39556E-01 rms(broyden)= 0.39556E-01
rms(prec ) = 0.44372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
22.6272 7.6542 2.5193 2.5193 2.4890 2.4890 2.4814 1.3687 1.3687 1.2287
1.2287 0.9714 0.9714 0.7110 0.7110 0.7842 0.7842 0.6660 0.6660 0.6785
0.5812 0.4954 0.4954 0.3825 0.3825 0.3884 0.1245 0.3534 0.3175 0.3175
0.3016 0.2718 0.2579 0.2579 0.2435 0.2412 0.2471 0.2013 0.1911 0.1825
0.1725 0.1677 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.55410973
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399737.02877884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40746715
PAW double counting = 61914.39036328 -60294.03618233
entropy T*S EENTRO = 0.00231568
eigenvalues EBANDS = -2626.08730378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13662502 eV
energy without entropy = -417.13894070 energy(sigma->0) = -417.13739691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.9262360E-01 (-0.3561591E-03)
number of electron 674.0000015 magnetization -0.0133936
augmentation part 200.1867262 magnetization -0.0412370
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.283194 electrons x Angstroem
Tr[quadrupol] -14398.225804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002346 eV
added-field ion interaction 19.495284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26196E-01 rms(broyden)= 0.26195E-01
rms(prec ) = 0.28624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
22.7976 8.4093 2.5189 2.5189 2.4419 2.4419 1.8241 1.7971 1.7971 1.2824
1.2824 0.9811 0.9811 0.9053 0.9053 0.7110 0.7110 0.6706 0.6706 0.6446
0.5779 0.5779 0.4957 0.4957 0.3825 0.3825 0.1245 0.3695 0.3482 0.3208
0.3071 0.2959 0.2712 0.2579 0.2579 0.2412 0.2435 0.2441 0.2013 0.1911
0.1825 0.1725 0.1677 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.14511776
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399730.57435485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31488931
PAW double counting = 61917.13659375 -60296.78198684
entropy T*S EENTRO = 0.00214934
eigenvalues EBANDS = -2646.13304119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22924862 eV
energy without entropy = -417.23139795 energy(sigma->0) = -417.22996506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.5632266E-01 (-0.1789716E-03)
number of electron 674.0000015 magnetization -0.1532354
augmentation part 200.1815323 magnetization -0.1299355
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.284520 electrons x Angstroem
Tr[quadrupol] -14397.786878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002368 eV
added-field ion interaction 12.795324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21184E-01 rms(broyden)= 0.21183E-01
rms(prec ) = 0.23361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
22.9640 6.9678 2.4564 2.4564 2.4365 2.1337 2.1337 2.1014 1.2255 1.2255
0.8806 0.8806 0.7210 0.7210 0.7415 0.6785 0.5150 0.5150 0.5591 0.5591
0.4998 0.3898 0.3898 0.3632 0.1441 0.1657 0.1682 0.1723 0.1849 0.1966
0.2080 0.3092 0.3019 0.3019 0.2610 0.2610 0.2700 0.2405 0.2439 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.44513530
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399728.98824774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26307753
PAW double counting = 61916.68951611 -60296.31649672
entropy T*S EENTRO = 0.00199793
eigenvalues EBANDS = -2641.04193778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28557127 eV
energy without entropy = -417.28756921 energy(sigma->0) = -417.28623725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.5298312E-02 (-0.1703653E-03)
number of electron 674.0000015 magnetization 0.0084572
augmentation part 200.1680679 magnetization 0.0725095
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.253051 electrons x Angstroem
Tr[quadrupol] -14397.939803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001873 eV
added-field ion interaction 9.115107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15740E-01 rms(broyden)= 0.15738E-01
rms(prec ) = 0.16510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
22.7087 7.9910 2.4827 2.4827 2.6761 2.3262 2.3262 1.6732 1.3152 1.3152
0.8682 0.8682 0.7529 0.7529 0.8372 0.7076 0.5198 0.5198 0.5681 0.5681
0.5547 0.4895 0.3888 0.3611 0.1446 0.3428 0.1657 0.1682 0.1725 0.1849
0.1965 0.2077 0.3128 0.3033 0.2893 0.2612 0.2612 0.2696 0.2408 0.2440
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76541300
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399737.62055802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29539083
PAW double counting = 61907.85824132 -60287.39538927
entropy T*S EENTRO = 0.00232773
eigenvalues EBANDS = -2628.85767927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29086958 eV
energy without entropy = -417.29319731 energy(sigma->0) = -417.29164549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.3376697E-01 (-0.1041775E-03)
number of electron 674.0000015 magnetization 0.0452315
augmentation part 200.1624958 magnetization 0.0692550
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.247816 electrons x Angstroem
Tr[quadrupol] -14397.784962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001797 eV
added-field ion interaction 8.187113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11835E-01 rms(broyden)= 0.11834E-01
rms(prec ) = 0.15013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
22.7275 8.8705 2.4738 2.4738 2.7975 2.3755 2.3755 1.4510 1.4075 1.4075
1.0554 0.8696 0.8696 0.7469 0.7469 0.7367 0.6394 0.5154 0.5154 0.5479
0.5479 0.5084 0.4068 0.3907 0.3608 0.1458 0.3163 0.3163 0.1657 0.1682
0.1722 0.1852 0.1967 0.2081 0.3035 0.2854 0.2611 0.2611 0.2703 0.2409
0.2439 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.83749629
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399736.78355545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26952550
PAW double counting = 61908.55004486 -60288.07268432
entropy T*S EENTRO = 0.00220908
eigenvalues EBANDS = -2628.78905662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32463655 eV
energy without entropy = -417.32684563 energy(sigma->0) = -417.32537291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.3751794E-01 (-0.5770889E-04)
number of electron 674.0000015 magnetization -0.0148738
augmentation part 200.1605370 magnetization -0.0092522
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.241144 electrons x Angstroem
Tr[quadrupol] -14397.662438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001701 eV
added-field ion interaction 7.247214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17633E-01 rms(broyden)= 0.17632E-01
rms(prec ) = 0.25416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
22.9239 9.8100 2.4762 2.4762 2.8517 2.3689 2.3689 1.6015 1.4511 1.4511
1.0375 0.8705 0.8705 0.7233 0.7233 0.8024 0.7025 0.5992 0.5992 0.5184
0.5184 0.5499 0.4691 0.4131 0.1463 0.3588 0.3588 0.1657 0.1682 0.1722
0.1852 0.1966 0.2080 0.3268 0.3052 0.3009 0.2786 0.2614 0.2614 0.2689
0.2408 0.2438 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.89769272
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399735.94002005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23537234
PAW double counting = 61908.13349224 -60287.65203661
entropy T*S EENTRO = 0.00222271
eigenvalues EBANDS = -2628.70026193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36215449 eV
energy without entropy = -417.36437720 energy(sigma->0) = -417.36289539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.4036898E-01 (-0.3361945E-04)
number of electron 674.0000015 magnetization -0.0338510
augmentation part 200.1623913 magnetization -0.0239437
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.239142 electrons x Angstroem
Tr[quadrupol] -14398.025705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001673 eV
added-field ion interaction 15.749228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14195E-01 rms(broyden)= 0.14195E-01
rms(prec ) = 0.20013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
22.9959 10.6019 2.4722 2.4722 2.8998 2.4197 2.4197 1.5697 1.5697 1.3542
1.3542 0.8746 0.8746 0.9489 0.7347 0.7347 0.8147 0.5173 0.5173 0.5984
0.5750 0.5750 0.5400 0.4804 0.3965 0.1459 0.3587 0.3587 0.1657 0.1682
0.1721 0.1853 0.1966 0.2079 0.3152 0.3050 0.3002 0.2613 0.2613 0.2731
0.2698 0.2408 0.2439 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.39973480
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399735.13251058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19222756
PAW double counting = 61906.88205374 -60286.40596294
entropy T*S EENTRO = 0.00227694
eigenvalues EBANDS = -2638.00172708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40252347 eV
energy without entropy = -417.40480041 energy(sigma->0) = -417.40328245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.2284746E-01 (-0.2104881E-04)
number of electron 674.0000015 magnetization -0.0582892
augmentation part 200.1630335 magnetization -0.0479191
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.229046 electrons x Angstroem
Tr[quadrupol] -14398.249450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001535 eV
added-field ion interaction 19.184654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11763E-01 rms(broyden)= 0.11763E-01
rms(prec ) = 0.16416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
17.2582 7.7420 2.5566 2.5566 2.6955 2.2012 2.2012 1.8667 1.2794 1.0261
1.0261 0.7337 0.7337 0.7176 0.7176 0.7330 0.7330 0.5965 0.5145 0.5145
0.4614 0.4108 0.4108 0.1204 0.3713 0.3383 0.1725 0.1657 0.1674 0.1888
0.2009 0.2140 0.3142 0.3024 0.2961 0.2528 0.2411 0.2431 0.2731 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.83529940
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399736.03655443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16986231
PAW double counting = 61906.29873200 -60285.83022420
entropy T*S EENTRO = 0.00231969
eigenvalues EBANDS = -2640.52618980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42537093 eV
energy without entropy = -417.42769062 energy(sigma->0) = -417.42614416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9274
total energy-change (2. order) :-0.2021884E-02 (-0.7245712E-05)
number of electron 674.0000015 magnetization -0.0504654
augmentation part 200.1630293 magnetization -0.0334748
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.221072 electrons x Angstroem
Tr[quadrupol] -14398.433269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction 20.495519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63435E-02 rms(broyden)= 0.63431E-02
rms(prec ) = 0.83325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
17.3657 7.9541 2.5966 2.5966 2.6751 2.3288 2.3288 2.1382 1.2937 1.0461
1.0461 0.7333 0.7333 0.7050 0.7050 0.7383 0.7383 0.6493 0.5828 0.5185
0.5185 0.4752 0.1195 0.4088 0.3850 0.3661 0.1725 0.1656 0.1675 0.1875
0.2008 0.2147 0.3158 0.3158 0.3025 0.2922 0.2528 0.2431 0.2411 0.2720
0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.14626944
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399738.08767911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17279887
PAW double counting = 61906.49482694 -60286.03406546
entropy T*S EENTRO = 0.00234500
eigenvalues EBANDS = -2639.78327259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42739281 eV
energy without entropy = -417.42973781 energy(sigma->0) = -417.42817448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9050
total energy-change (2. order) :-0.3684648E-02 (-0.7007745E-05)
number of electron 674.0000015 magnetization -0.0315045
augmentation part 200.1625386 magnetization -0.0173645
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.216557 electrons x Angstroem
Tr[quadrupol] -14398.160728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001372 eV
added-field ion interaction 13.615701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38934E-02 rms(broyden)= 0.38930E-02
rms(prec ) = 0.41900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
17.3510 8.2766 2.6207 2.6207 2.6116 2.6116 2.3236 2.3236 1.3058 1.0593
1.0593 0.7351 0.7351 0.7612 0.7612 0.7720 0.7720 0.7193 0.6077 0.5290
0.5290 0.4555 0.4555 0.1103 0.4052 0.3691 0.3401 0.1725 0.1656 0.1675
0.1869 0.2005 0.2101 0.3152 0.3028 0.2969 0.2773 0.2641 0.2707 0.2528
0.2411 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.26650898
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399739.48315734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17181964
PAW double counting = 61906.32769197 -60285.86863169
entropy T*S EENTRO = 0.00231845
eigenvalues EBANDS = -2631.50901157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43107746 eV
energy without entropy = -417.43339591 energy(sigma->0) = -417.43185028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8663
total energy-change (2. order) :-0.2278009E-02 (-0.6141586E-05)
number of electron 674.0000015 magnetization -0.0012731
augmentation part 200.1622447 magnetization 0.0091402
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.209382 electrons x Angstroem
Tr[quadrupol] -14398.070574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001283 eV
added-field ion interaction 10.040991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29100E-02 rms(broyden)= 0.29097E-02
rms(prec ) = 0.31975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
17.3791 9.0338 2.5353 2.5353 2.8276 2.8276 2.2763 2.2763 1.3267 1.1962
1.0560 1.0560 0.7785 0.7785 0.7677 0.7677 0.7166 0.7166 0.6021 0.5475
0.5475 0.5114 0.5114 0.1026 0.4054 0.3695 0.3586 0.1656 0.1675 0.1724
0.1866 0.2002 0.2100 0.3286 0.3119 0.3031 0.2950 0.2741 0.2707 0.2528
0.2492 0.2410 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.69188857
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399741.06251139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17193856
PAW double counting = 61906.02131579 -60285.56232834
entropy T*S EENTRO = 0.00234348
eigenvalues EBANDS = -2626.35738624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43335547 eV
energy without entropy = -417.43569895 energy(sigma->0) = -417.43413663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8103
total energy-change (2. order) :-0.1281979E-02 (-0.4129376E-05)
number of electron 674.0000015 magnetization 0.0085735
augmentation part 200.1621172 magnetization 0.0122980
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.205290 electrons x Angstroem
Tr[quadrupol] -14398.016938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001233 eV
added-field ion interaction 8.007196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23882E-02 rms(broyden)= 0.23880E-02
rms(prec ) = 0.27411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
17.5351 9.7452 2.5012 2.5012 2.9170 2.9170 2.2911 2.2911 1.4449 1.4449
1.0583 1.0583 0.8215 0.8215 0.7831 0.7831 0.7310 0.6851 0.6029 0.6029
0.5388 0.5388 0.4811 0.1002 0.4177 0.4018 0.3579 0.3579 0.1723 0.1656
0.1675 0.1865 0.2001 0.2082 0.3174 0.3110 0.3019 0.2943 0.2530 0.2411
0.2453 0.2431 0.2732 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.65814239
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399741.98691793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17236155
PAW double counting = 61905.68668298 -60285.22542712
entropy T*S EENTRO = 0.00233166
eigenvalues EBANDS = -2623.40319507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43463745 eV
energy without entropy = -417.43696911 energy(sigma->0) = -417.43541467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7380
total energy-change (2. order) :-0.8380873E-03 (-0.2329366E-05)
number of electron 674.0000015 magnetization 0.0050238
augmentation part 200.1621310 magnetization 0.0047024
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.203094 electrons x Angstroem
Tr[quadrupol] -14397.969518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001207 eV
added-field ion interaction 6.709636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10638E-02 rms(broyden)= 0.10632E-02
rms(prec ) = 0.12414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
14.7245 8.0383 2.2246 2.2246 2.9797 2.6671 2.1718 2.1718 1.2480 1.2480
0.7736 0.7736 0.8876 0.8876 0.7186 0.5752 0.5752 0.6687 0.6261 0.6261
0.5695 0.0981 0.4198 0.3773 0.3731 0.3464 0.1859 0.1725 0.1656 0.1673
0.3153 0.3043 0.2936 0.2653 0.2723 0.2702 0.2332 0.2392 0.2455 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.36060952
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399742.37764163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17254333
PAW double counting = 61905.31379478 -60284.84967907
entropy T*S EENTRO = 0.00231820
eigenvalues EBANDS = -2621.71880477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43547554 eV
energy without entropy = -417.43779374 energy(sigma->0) = -417.43624827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7027
total energy-change (2. order) :-0.7316059E-03 (-0.1517179E-05)
number of electron 674.0000015 magnetization -0.0009709
augmentation part 200.1621834 magnetization -0.0016286
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.201489 electrons x Angstroem
Tr[quadrupol] -14398.286696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001188 eV
added-field ion interaction 12.668296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11701E-02 rms(broyden)= 0.11697E-02
rms(prec ) = 0.15664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
14.7747 8.1653 3.2514 2.2408 2.2408 2.6548 2.2246 2.2246 1.3458 1.3458
0.7654 0.7654 0.9674 0.9238 0.7740 0.6993 0.6498 0.6498 0.5672 0.5672
0.5725 0.0982 0.4497 0.3937 0.3803 0.3706 0.1860 0.1725 0.1656 0.1673
0.3440 0.3159 0.3029 0.2936 0.2654 0.2722 0.2703 0.2331 0.2389 0.2453
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.31928841
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399742.69548908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17261353
PAW double counting = 61905.34761653 -60284.88363994
entropy T*S EENTRO = 0.00231736
eigenvalues EBANDS = -2627.36029805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43620714 eV
energy without entropy = -417.43852450 energy(sigma->0) = -417.43697959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6642
total energy-change (2. order) :-0.5475914E-03 (-0.1018642E-05)
number of electron 674.0000015 magnetization -0.0038138
augmentation part 200.1623841 magnetization -0.0035412
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.199775 electrons x Angstroem
Tr[quadrupol] -14398.422158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001168 eV
added-field ion interaction 14.944784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92258E-03 rms(broyden)= 0.92222E-03
rms(prec ) = 0.12280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
14.9592 8.2090 3.4926 2.2376 2.2376 2.6486 2.2729 2.2729 1.8134 1.1422
1.1422 0.7784 0.7784 0.8824 0.8824 0.7082 0.6293 0.6293 0.5504 0.5504
0.6102 0.5629 0.0997 0.4137 0.1656 0.1674 0.1726 0.1859 0.3758 0.3758
0.3491 0.2304 0.3154 0.3154 0.2392 0.2455 0.2433 0.2649 0.2703 0.2723
0.2987 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.59579661
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399743.02391458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17268659
PAW double counting = 61905.38340118 -60284.92018146
entropy T*S EENTRO = 0.00232950
eigenvalues EBANDS = -2629.30825666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43675473 eV
energy without entropy = -417.43908423 energy(sigma->0) = -417.43753123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4725
total energy-change (2. order) :-0.2590453E-03 (-0.3986025E-06)
number of electron 674.0000015 magnetization -0.0024045
augmentation part 200.1624303 magnetization -0.0016013
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.199038 electrons x Angstroem
Tr[quadrupol] -14398.460242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001159 eV
added-field ion interaction 15.483519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61678E-03 rms(broyden)= 0.61627E-03
rms(prec ) = 0.78309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
15.0334 8.2857 3.5831 2.2354 2.2354 2.6289 2.3503 2.3503 2.0568 1.1565
1.1565 0.7820 0.7820 0.9001 0.9001 0.7176 0.6244 0.6244 0.5649 0.5649
0.6347 0.5806 0.1002 0.4296 0.3885 0.3736 0.3736 0.1860 0.1727 0.1656
0.1673 0.3435 0.2267 0.3181 0.2970 0.2970 0.2888 0.2598 0.2385 0.2432
0.2441 0.2707 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.13453931
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399743.21577027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17286651
PAW double counting = 61905.40096471 -60284.93803396
entropy T*S EENTRO = 0.00232126
eigenvalues EBANDS = -2629.65528544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43701378 eV
energy without entropy = -417.43933504 energy(sigma->0) = -417.43778753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4238
total energy-change (2. order) :-0.1695727E-03 (-0.2240543E-06)
number of electron 674.0000015 magnetization 0.0002805
augmentation part 200.1623772 magnetization 0.0006709
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.198687 electrons x Angstroem
Tr[quadrupol] -14398.464784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction 15.456231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36780E-03 rms(broyden)= 0.36695E-03
rms(prec ) = 0.47387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
14.9839 8.4112 3.7521 2.2465 2.2465 2.5457 2.5457 2.3867 2.0349 1.1751
1.1751 0.9890 0.7650 0.7650 0.7905 0.7905 0.6806 0.6806 0.5669 0.5669
0.6532 0.5753 0.5753 0.1003 0.4255 0.1657 0.1673 0.1727 0.1859 0.3819
0.3757 0.3627 0.3417 0.3146 0.2255 0.3013 0.2930 0.2736 0.2736 0.2709
0.2569 0.2386 0.2433 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.10725595
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399743.34862039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17314894
PAW double counting = 61905.42379258 -60284.96072713
entropy T*S EENTRO = 0.00232334
eigenvalues EBANDS = -2629.49574074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43718335 eV
energy without entropy = -417.43950669 energy(sigma->0) = -417.43795780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4084
total energy-change (2. order) :-0.1271404E-03 (-0.1578912E-06)
number of electron 674.0000015 magnetization 0.0002280
augmentation part 200.1623094 magnetization 0.0000591
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.198444 electrons x Angstroem
Tr[quadrupol] -14398.438981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction 14.845242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22441E-03 rms(broyden)= 0.22301E-03
rms(prec ) = 0.25236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
10.5556 4.5240 3.5350 2.5161 2.5161 1.8558 1.8558 1.8940 1.4800 1.0070
1.0070 0.9877 0.9877 0.7231 0.7231 0.7627 0.7627 0.6484 0.6484 0.5878
0.0864 0.4410 0.1657 0.1670 0.1835 0.4055 0.3904 0.3693 0.3411 0.3411
0.3179 0.3085 0.2955 0.2273 0.2741 0.2711 0.2343 0.2514 0.2463 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49626955
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399743.47888198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17341917
PAW double counting = 61905.45016699 -60284.98716042
entropy T*S EENTRO = 0.00232149
eigenvalues EBANDS = -2628.75482938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43731049 eV
energy without entropy = -417.43963198 energy(sigma->0) = -417.43808432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3662
total energy-change (2. order) :-0.8001021E-04 (-0.1075592E-06)
number of electron 674.0000015 magnetization 0.0019732
augmentation part 200.1622984 magnetization 0.0019151
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.198185 electrons x Angstroem
Tr[quadrupol] -14398.413204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001149 eV
added-field ion interaction 14.234508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17567E-03 rms(broyden)= 0.17390E-03
rms(prec ) = 0.20436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
10.5496 4.5463 3.5471 2.6067 2.6067 1.8790 1.8790 1.8991 1.6136 1.0703
1.0703 0.9944 0.9944 0.7263 0.7263 0.7554 0.7554 0.6468 0.6468 0.5983
0.0868 0.4714 0.4477 0.1657 0.1670 0.1835 0.4035 0.3929 0.3642 0.3460
0.2264 0.3192 0.2347 0.2461 0.2431 0.2513 0.2710 0.2743 0.3087 0.2954
0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.88553824
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399743.59534809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17351158
PAW double counting = 61905.43398192 -60284.97118086
entropy T*S EENTRO = 0.00232217
eigenvalues EBANDS = -2628.02759956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43739050 eV
energy without entropy = -417.43971267 energy(sigma->0) = -417.43816456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3349
total energy-change (2. order) :-0.2724810E-04 (-0.6536205E-07)
number of electron 674.0000015 magnetization -0.0000249
augmentation part 200.1622775 magnetization -0.0004396
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.198147 electrons x Angstroem
Tr[quadrupol] -14398.384333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001149 eV
added-field ion interaction 13.640610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18755E-03 rms(broyden)= 0.18591E-03
rms(prec ) = 0.21550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
10.7266 4.4847 3.8000 2.7185 2.7185 1.9134 1.9134 2.0807 1.8261 1.1208
1.1208 0.9994 0.9994 0.7299 0.7299 0.7491 0.7491 0.7274 0.6495 0.6384
0.5806 0.0863 0.4415 0.4025 0.3988 0.1669 0.1657 0.1834 0.2104 0.3632
0.3465 0.3176 0.3176 0.2345 0.2481 0.2481 0.2423 0.3036 0.2955 0.2755
0.2713 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29164113
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399743.64006028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17362506
PAW double counting = 61905.42513509 -60284.96226657
entropy T*S EENTRO = 0.00232207
eigenvalues EBANDS = -2627.38919836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43741775 eV
energy without entropy = -417.43973982 energy(sigma->0) = -417.43819177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3331
total energy-change (2. order) :-0.3871179E-04 (-0.6346497E-07)
number of electron 674.0000015 magnetization 0.0007215
augmentation part 200.1622921 magnetization 0.0007368
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.198086 electrons x Angstroem
Tr[quadrupol] -14398.354948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001148 eV
added-field ion interaction 13.045377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11001E-03 rms(broyden)= 0.10718E-03
rms(prec ) = 0.12323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
10.7036 4.8029 3.7495 2.7625 2.7625 1.8628 1.8628 2.1424 1.8495 1.3901
1.0879 1.0879 0.9286 0.9286 0.7278 0.7278 0.7558 0.7558 0.7311 0.6431
0.5683 0.0801 0.4764 0.4362 0.4081 0.3914 0.1667 0.1657 0.1771 0.1894
0.3621 0.3458 0.3192 0.3084 0.2337 0.2410 0.2467 0.2467 0.2525 0.2964
0.2873 0.2708 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.69640856
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399743.66642115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17355629
PAW double counting = 61905.37554557 -60284.91262395
entropy T*S EENTRO = 0.00232422
eigenvalues EBANDS = -2626.76763010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43745646 eV
energy without entropy = -417.43978068 energy(sigma->0) = -417.43823120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2819
total energy-change (2. order) :-0.9434763E-05 (-0.2831535E-07)
number of electron 674.0000015 magnetization 0.0007215
augmentation part 200.1622921 magnetization 0.0007368
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.198018 electrons x Angstroem
Tr[quadrupol] -14398.355385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001147 eV
added-field ion interaction 13.040878 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.69191083
Ewald energy TEWEN = 349908.71075078
-Hartree energ DENC = -399743.69440239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17364093
PAW double counting = 61905.36597345 -60284.90306915
entropy T*S EENTRO = 0.00232281
eigenvalues EBANDS = -2626.73522646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43746590 eV
energy without entropy = -417.43978870 energy(sigma->0) = -417.43824017
--------------------------------------------------------------------------------------------------------
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 -74.0049 2 -74.0037 3 -74.0060 4 -74.0016 5 -73.9991
6 -73.9839 7 -74.0018 8 -73.9990 9 -73.9853 10 -73.9996
11 -74.0021 12 -74.0009 13 -73.9848 14 -73.9989 15 -73.9990
16 -73.9830 17 -74.5135 18 -74.5061 19 -74.5147 20 -74.4991
21 -74.5118 22 -74.4998 23 -74.5075 24 -74.4782 25 -74.5123
26 -74.5152 27 -74.5005 28 -74.4845 29 -74.5271 30 -74.5218
31 -74.4804 32 -74.5227 33 -74.4844 34 -74.4768 35 -74.4980
36 -74.4876 37 -74.4846 38 -74.4902 39 -74.4909 40 -74.4844
41 -74.4849 42 -74.4937 43 -74.4910 44 -74.4900 45 -74.4881
46 -74.4941 47 -74.4900 48 -74.4821 49 -74.0252 50 -73.9582
51 -74.2948 52 -73.9661 53 -73.9603 54 -73.9808 55 -73.9551
56 -73.9961 57 -73.9597 58 -73.9606 59 -73.9767 60 -73.9904
61 -73.9898 62 -73.9740 63 -73.9971 64 -73.9893 65 -41.4529
66 -41.2590 67 -40.0893 68 -40.7989 69 -78.0942 70 -77.3160
71 -75.7927 72 -75.9908 73 -94.2692
E-fermi : -0.3197 XC(G=0): -5.1695 alpha+bet : -5.3645
Fermi energy: -0.3196955342
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9840 1.00000
2 -22.3864 1.00000
3 -21.6724 1.00000
4 -20.2381 1.00000
5 -10.4521 1.00000
6 -10.1639 1.00000
7 -9.9456 1.00000
8 -9.7125 1.00000
9 -8.5876 1.00000
10 -8.1153 1.00000
11 -8.1100 1.00000
12 -8.1096 1.00000
13 -8.1066 1.00000
14 -8.0995 1.00000
15 -8.0990 1.00000
16 -7.6901 1.00000
17 -7.4571 1.00000
18 -7.4126 1.00000
19 -7.1981 1.00000
20 -7.1754 1.00000
21 -7.1714 1.00000
22 -7.1037 1.00000
23 -7.0327 1.00000
24 -7.0291 1.00000
25 -7.0281 1.00000
26 -7.0178 1.00000
27 -7.0160 1.00000
28 -7.0148 1.00000
29 -7.0128 1.00000
30 -7.0116 1.00000
31 -6.8290 1.00000
32 -6.5706 1.00000
33 -6.5674 1.00000
34 -6.5590 1.00000
35 -6.2750 1.00000
36 -6.2680 1.00000
37 -6.2672 1.00000
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51 -6.1641 1.00000
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55 -6.1064 1.00000
56 -6.1021 1.00000
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58 -6.0958 1.00000
59 -6.0451 1.00000
60 -6.0339 1.00000
61 -5.9221 1.00000
62 -5.9062 1.00000
63 -5.9018 1.00000
64 -5.9005 1.00000
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67 -5.8082 1.00000
68 -5.7838 1.00000
69 -5.7807 1.00000
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71 -5.7751 1.00000
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74 -5.4362 1.00000
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128 -4.3001 1.00000
129 -4.2426 1.00000
130 -4.2322 1.00000
131 -4.2255 1.00000
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206 -3.0845 1.00000
207 -3.0770 1.00000
208 -3.0442 1.00000
209 -3.0424 1.00000
210 -3.0344 1.00000
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219 -2.6333 1.00000
220 -2.6325 1.00000
221 -2.6296 1.00000
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223 -2.6138 1.00000
224 -2.5580 1.00000
225 -2.5562 1.00000
226 -2.5534 1.00000
227 -2.5511 1.00000
228 -2.5507 1.00000
229 -2.5471 1.00000
230 -2.5234 1.00000
231 -2.5196 1.00000
232 -2.5149 1.00000
233 -2.4509 1.00000
234 -2.4415 1.00000
235 -2.4167 1.00000
236 -2.3710 1.00000
237 -2.3665 1.00000
238 -2.3600 1.00000
239 -2.3588 1.00000
240 -2.3562 1.00000
241 -2.3459 1.00000
242 -2.2794 1.00000
243 -2.2637 1.00000
244 -2.2593 1.00000
245 -2.2552 1.00000
246 -2.2525 1.00000
247 -2.1602 1.00000
248 -1.9937 1.00000
249 -1.9864 1.00000
250 -1.9833 1.00000
251 -1.9644 1.00000
252 -1.9635 1.00000
253 -1.9618 1.00000
254 -1.9203 1.00000
255 -1.9053 1.00000
256 -1.9000 1.00000
257 -1.8890 1.00000
258 -1.8758 1.00000
259 -1.8720 1.00000
260 -1.8706 1.00000
261 -1.8693 1.00000
262 -1.8428 1.00000
263 -1.8402 1.00000
264 -1.8391 1.00000
265 -1.8367 1.00000
266 -1.8347 1.00000
267 -1.8306 1.00000
268 -1.7977 1.00000
269 -1.6902 1.00000
270 -1.6822 1.00000
271 -1.6809 1.00000
272 -1.6669 1.00000
273 -1.6508 1.00000
274 -1.6489 1.00000
275 -1.6103 1.00000
276 -1.6004 1.00000
277 -1.5947 1.00000
278 -1.5911 1.00000
279 -1.5759 1.00000
280 -1.5583 1.00000
281 -1.5467 1.00000
282 -1.5411 1.00000
283 -1.5368 1.00000
284 -1.5326 1.00000
285 -1.5310 1.00000
286 -1.5240 1.00000
287 -1.5156 1.00000
288 -1.3996 1.00000
289 -1.3992 1.00000
290 -1.3857 1.00000
291 -1.3834 1.00000
292 -1.3795 1.00000
293 -1.3779 1.00000
294 -1.3560 1.00000
295 -1.2853 1.00000
296 -1.2812 1.00000
297 -1.2691 1.00000
298 -1.0913 1.00000
299 -1.0859 1.00000
300 -1.0615 1.00000
301 -0.8918 1.00000
302 -0.8832 1.00000
303 -0.8622 1.00000
304 -0.8566 1.00000
305 -0.8540 1.00000
306 -0.8506 1.00000
307 -0.8063 1.00000
308 -0.8038 1.00000
309 -0.7745 1.00000
310 -0.6663 1.00000
311 -0.6601 1.00000
312 -0.6562 1.00000
313 -0.6507 1.00000
314 -0.6480 1.00000
315 -0.5829 1.00000
316 -0.5534 1.00000
317 -0.5438 1.00000
318 -0.4825 1.00002
319 -0.4586 1.00031
320 -0.4565 1.00038
321 -0.4491 1.00078
322 -0.3518 0.93768
323 -0.3416 0.83392
324 -0.2974 0.16148
325 -0.2944 0.12670
326 -0.2805 0.01400
327 -0.2791 0.00681
328 -0.2777 0.00041
329 -0.2753 -0.00923
330 -0.2752 -0.00963
331 -0.2717 -0.02044
332 -0.2690 -0.02649
333 -0.2686 -0.02734
334 -0.2670 -0.02984
335 -0.2483 -0.03073
336 -0.2323 -0.01648
337 -0.2294 -0.01424
338 -0.2268 -0.01230
339 -0.0776 -0.00000
340 -0.0734 -0.00000
341 -0.0611 -0.00000
342 -0.0536 -0.00000
343 -0.0512 -0.00000
344 -0.0482 -0.00000
345 -0.0447 -0.00000
346 -0.0444 -0.00000
347 -0.0271 -0.00000
348 -0.0257 -0.00000
349 -0.0214 -0.00000
350 -0.0178 -0.00000
351 -0.0153 -0.00000
352 -0.0127 -0.00000
353 0.1204 -0.00000
354 0.2450 -0.00000
355 0.2478 -0.00000
356 0.2535 -0.00000
357 0.2729 -0.00000
358 0.2742 -0.00000
359 0.2832 -0.00000
360 0.3826 -0.00000
361 0.6176 -0.00000
362 0.6218 -0.00000
363 0.6739 -0.00000
364 1.7323 0.00000
365 1.7339 0.00000
366 1.7357 0.00000
367 1.7379 0.00000
368 1.7392 0.00000
369 1.7397 0.00000
370 1.8928 0.00000
371 2.0186 0.00000
372 2.0435 0.00000
373 2.0555 0.00000
374 2.0691 0.00000
375 2.0725 0.00000
376 2.0801 0.00000
377 2.0862 0.00000
378 2.1397 0.00000
379 2.2406 0.00000
380 2.2548 0.00000
381 2.2604 0.00000
382 2.2707 0.00000
383 2.2773 0.00000
384 2.2867 0.00000
385 2.3258 0.00000
386 2.4063 0.00000
387 2.4150 0.00000
388 2.4487 0.00000
389 2.7495 0.00000
390 2.7560 0.00000
391 2.7620 0.00000
392 3.3580 0.00000
393 3.3818 0.00000
394 3.3861 0.00000
395 3.3939 0.00000
396 3.4089 0.00000
397 3.4939 0.00000
398 4.0850 0.00000
399 4.1870 0.00000
400 4.2650 0.00000
401 4.3644 0.00000
402 4.3889 0.00000
403 4.4566 0.00000
404 4.6639 0.00000
405 5.0987 0.00000
406 5.1688 0.00000
407 5.2081 0.00000
408 5.2231 0.00000
409 5.2455 0.00000
410 5.2646 0.00000
411 5.2732 0.00000
412 5.3429 0.00000
413 5.4505 0.00000
414 5.5960 0.00000
415 5.6367 0.00000
416 5.6979 0.00000
417 5.7442 0.00000
418 5.7741 0.00000
419 5.7988 0.00000
420 5.9247 0.00000
421 5.9377 0.00000
422 6.0162 0.00000
423 6.0855 0.00000
424 6.2051 0.00000
425 6.2551 0.00000
426 6.2947 0.00000
427 6.3186 0.00000
428 6.3609 0.00000
429 6.3820 0.00000
430 6.5145 0.00000
431 6.6934 0.00000
432 6.7841 0.00000
433 6.7974 0.00000
434 6.8418 0.00000
435 6.8744 0.00000
436 6.9374 0.00000
437 7.0078 0.00000
438 7.0511 0.00000
439 7.0627 0.00000
440 7.0686 0.00000
441 7.1401 0.00000
442 7.2023 0.00000
443 7.2256 0.00000
444 7.2830 0.00000
445 7.3565 0.00000
446 7.4025 0.00000
447 7.4465 0.00000
448 7.4827 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9839 1.00000
2 -22.3863 1.00000
3 -21.6722 1.00000
4 -20.2380 1.00000
5 -10.4518 1.00000
6 -10.1637 1.00000
7 -9.7164 1.00000
8 -9.6981 1.00000
9 -9.0225 1.00000
10 -8.4149 1.00000
11 -8.4114 1.00000
12 -8.3481 1.00000
13 -7.7465 1.00000
14 -7.6511 1.00000
15 -7.5228 1.00000
16 -7.5202 1.00000
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24 -7.0046 1.00000
25 -6.9505 1.00000
26 -6.9097 1.00000
27 -6.8458 1.00000
28 -6.8419 1.00000
29 -6.8003 1.00000
30 -6.7815 1.00000
31 -6.7729 1.00000
32 -6.6775 1.00000
33 -6.6647 1.00000
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35 -6.5647 1.00000
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150 -3.8313 1.00000
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160 -3.6783 1.00000
161 -3.6422 1.00000
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168 -3.5711 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66963
E6 (eV) : -19.9028
E8 (eV) : -17.7669
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385507.72687384747.29606************ -195.90397 336.34695 156.24591
Hartree395654.45225395060.62433************ -75.13998 224.77957 184.92253
E(xc) -2991.28944 -2992.02263 -3010.72368 -0.49998 0.42387 -0.19098
Local ************************799141.15537 243.92762 -553.92214 -351.26870
n-local 311.15137 310.36966 248.83483 -0.38116 0.60733 -0.84600
augment 3336.08864 3337.36984 3449.12716 1.36208 -0.88839 0.63761
Kinetic 9856.29910 9862.49539 10169.33740 27.12930 -7.61399 11.67521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64001 -39.57572 -26.57108 -0.00025 -0.01911 -0.03420
-------------------------------------------------------------------------------------
Total -64.68203 -64.40383 7.01410 0.49365 -0.28590 1.14139
in kB -33.50897 -33.36485 3.63370 0.25574 -0.14811 0.59130
external pressure = -21.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.212E+01 0.136E+02 -.775E+03 0.217E+01 -.136E+02 0.775E+03 -.472E-01 -.295E-01 0.539E+00 -.713E-04 0.685E-03 -.396E-02
-.652E+00 -.728E-01 -.788E+03 0.669E+00 0.725E-01 0.788E+03 -.102E-01 0.686E-02 0.474E+00 -.478E-05 0.349E-03 -.373E-02
0.407E+01 0.111E+02 -.777E+03 -.406E+01 -.110E+02 0.777E+03 -.362E-02 -.408E-02 0.450E+00 0.422E-03 0.539E-03 -.365E-02
0.473E+01 -.469E+01 -.781E+03 -.468E+01 0.468E+01 0.781E+03 -.450E-01 0.930E-02 0.537E+00 0.318E-03 0.161E-03 -.364E-02
-.105E+02 -.693E+01 -.779E+03 0.105E+02 0.692E+01 0.778E+03 0.940E-02 -.364E-02 0.462E+00 -.790E-03 -.691E-04 -.387E-02
-.126E+02 0.824E+01 -.756E+03 0.126E+02 -.831E+01 0.756E+03 0.776E-03 0.664E-01 0.551E+00 -.943E-03 0.791E-04 -.413E-02
-.638E+01 -.119E+02 -.751E+03 0.636E+01 0.119E+02 0.751E+03 0.197E-01 -.110E-01 0.427E+00 -.435E-03 -.442E-03 -.359E-02
-.331E+01 0.362E+01 -.778E+03 0.334E+01 -.365E+01 0.778E+03 -.337E-01 0.313E-01 0.541E+00 -.328E-03 -.758E-04 -.392E-02
-.510E+01 -.801E+01 -.784E+03 0.510E+01 0.800E+01 0.783E+03 -.816E-02 0.226E-01 0.464E+00 -.362E-03 -.373E-03 -.350E-02
0.191E+01 0.148E+01 -.783E+03 -.195E+01 -.144E+01 0.782E+03 0.362E-01 -.355E-01 0.532E+00 0.128E-03 -.261E-03 -.346E-02
0.979E+00 -.128E+02 -.774E+03 -.104E+01 0.129E+02 0.773E+03 0.627E-01 -.139E-01 0.554E+00 0.474E-04 -.619E-03 -.338E-02
-.394E+01 0.403E+01 -.791E+03 0.393E+01 -.404E+01 0.791E+03 0.137E-01 0.867E-02 0.388E+00 -.480E-03 -.671E-04 -.383E-02
-.386E+02 0.206E+02 -.243E+04 0.391E+02 -.206E+02 0.243E+04 -.515E+00 0.551E-01 0.816E+00 -.843E-03 0.292E-03 -.149E-02
0.440E+01 0.779E+02 -.256E+04 -.421E+01 -.782E+02 0.256E+04 -.205E+00 0.356E+00 0.972E+00 -.147E-03 0.720E-03 -.111E-02
0.586E+02 0.189E+02 -.244E+04 -.588E+02 -.190E+02 0.244E+04 0.107E+00 0.107E+00 0.200E+01 0.676E-03 0.666E-04 -.969E-03
-.314E+02 0.522E+02 -.260E+04 0.314E+02 -.522E+02 0.260E+04 -.164E-02 0.181E-01 0.692E+00 -.500E-03 0.695E-04 -.115E-02
0.105E+02 -.817E+02 -.253E+04 -.103E+02 0.821E+02 0.253E+04 -.194E+00 -.403E+00 0.808E+00 0.129E-03 -.513E-03 -.111E-02
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.156E-01 0.122E-01 0.926E+00 0.150E-03 -.462E-03 -.938E-03
0.422E+02 -.472E+02 -.259E+04 -.423E+02 0.475E+02 0.259E+04 0.144E+00 -.249E+00 0.732E+00 0.794E-03 -.180E-03 -.808E-03
0.146E+01 0.117E+02 -.263E+04 -.146E+01 -.118E+02 0.263E+04 -.631E-02 0.237E-01 0.941E+00 0.111E-03 0.247E-03 -.836E-03
0.321E+02 0.406E+02 -.260E+04 -.323E+02 -.409E+02 0.260E+04 0.204E+00 0.377E+00 0.120E+01 0.554E-03 0.197E-03 -.693E-03
0.357E+02 0.667E+01 -.260E+04 -.360E+02 -.666E+01 0.260E+04 0.390E+00 -.196E-01 0.106E+01 0.740E-03 -.401E-04 -.705E-03
-.614E+01 0.164E+02 -.263E+04 0.613E+01 -.164E+02 0.263E+04 0.485E-02 -.416E-02 0.973E+00 0.830E-04 -.343E-03 -.827E-03
-.521E+02 0.985E+01 -.258E+04 0.522E+02 -.985E+01 0.258E+04 -.542E-01 -.779E-02 0.826E+00 -.608E-03 0.121E-03 -.106E-02
-.546E+01 0.274E+01 -.263E+04 0.546E+01 -.280E+01 0.263E+04 -.206E-02 0.692E-01 0.983E+00 -.249E-03 0.209E-03 -.761E-03
-.435E+02 -.553E+02 -.257E+04 0.435E+02 0.553E+02 0.257E+04 0.352E-03 0.314E-01 0.564E+00 -.841E-03 -.264E-04 -.110E-02
-.793E+00 -.311E+02 -.262E+04 0.821E+00 0.310E+02 0.262E+04 -.261E-01 0.289E-01 0.953E+00 -.138E-04 -.549E-03 -.872E-03
-.105E+02 -.204E+02 -.262E+04 0.104E+02 0.204E+02 0.262E+04 0.376E-01 -.127E-02 0.977E+00 -.918E-04 0.192E-03 -.716E-03
-.450E+02 0.916E+02 -.271E+03 0.489E+02 -.988E+02 0.269E+03 -.371E+01 0.718E+01 0.151E+01 -.222E-04 -.736E-04 0.711E-04
-.460E+02 -.655E+02 -.247E+03 0.499E+02 0.715E+02 0.242E+03 -.366E+01 -.567E+01 0.456E+01 -.281E-04 0.196E-04 0.340E-05
-.359E+02 0.562E+00 -.315E+03 0.429E+02 -.117E+00 0.317E+03 -.700E+01 -.420E+00 -.198E+01 -.516E-04 -.235E-04 0.320E-04
0.563E+02 -.768E+02 -.326E+03 -.602E+02 0.839E+02 0.328E+03 0.387E+01 -.712E+01 -.169E+01 -.237E-04 -.544E-05 0.857E-04
0.605E+01 0.292E+02 -.168E+04 -.356E+02 -.226E+02 0.170E+04 0.289E+02 -.674E+01 -.251E+02 -.278E-03 -.151E-03 0.149E-03
0.140E+03 0.639E+02 -.186E+04 -.157E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.582E+01 -.164E-03 -.142E-03 0.173E-03
-.320E+03 0.326E+02 -.144E+04 0.368E+03 -.353E+02 0.144E+04 -.480E+02 0.308E+01 0.674E+01 0.420E-03 -.208E-03 0.120E-02
0.133E+03 -.234E+03 -.142E+04 -.154E+03 0.273E+03 0.144E+04 0.214E+02 -.390E+02 -.203E+02 -.310E-03 0.331E-03 0.126E-02
0.966E+02 0.159E+03 -.146E+04 -.102E+03 -.168E+03 0.146E+04 0.555E+01 0.885E+01 -.156E+01 -.604E-04 -.284E-03 0.113E-02
-----------------------------------------------------------------------------------------------
-.138E+02 0.243E+01 0.326E+02 0.270E-12 0.455E-12 0.364E-10 0.138E+02 -.243E+01 -.325E+02 -.550E-03 -.558E-03 -.174E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08713 6.40132 29.04731 -0.007379 0.007156 -0.162797
9.70135 8.80153 29.04728 -0.001329 -0.004118 -0.165180
8.31561 6.40130 29.04741 0.005105 0.007374 -0.161429
6.92964 8.80162 29.04675 -0.002664 0.004267 -0.192249
12.47277 4.00069 29.04716 -0.007450 -0.002784 -0.151297
11.08659 1.60014 29.04653 -0.016665 -0.003102 -0.190586
9.70132 4.00081 29.04673 -0.001826 -0.002553 -0.189541
2.77180 1.60030 29.04716 -0.008312 0.001881 -0.155273
15.24480 8.80219 29.04677 -0.002912 0.018098 -0.184568
13.85889 6.40167 29.04721 -0.004656 0.011671 -0.152301
12.47311 8.80167 29.04672 0.000567 0.004763 -0.186548
5.54386 6.40156 29.04738 0.000377 0.010926 -0.152600
8.31602 1.60019 29.04663 0.013170 -0.004589 -0.190231
6.93000 4.00076 29.04734 0.007207 -0.000088 -0.153769
5.54411 1.60022 29.04722 0.005458 -0.003854 -0.153153
4.15793 4.00086 29.04672 -0.003837 0.002154 -0.170606
12.47283 7.20066 2.26804 -0.002248 -0.022381 0.113311
11.08751 4.80121 2.26789 0.014232 0.002939 0.106739
9.70137 7.20106 2.26913 0.003030 -0.007972 0.155299
2.77328 4.79973 2.27087 0.036742 -0.035317 0.213225
11.08673 9.60151 2.26790 -0.014255 -0.005657 0.108935
4.15733 2.40185 2.27038 -0.016667 0.033578 0.196524
2.77250 0.00011 2.26766 0.016186 0.001302 0.097907
1.38824 2.40154 2.26936 0.073909 0.034475 0.161375
8.31565 4.80137 2.26771 0.005395 0.007705 0.098586
6.93004 7.20117 2.26780 0.010289 -0.003217 0.105577
5.54225 4.80001 2.27001 -0.040687 -0.027070 0.175720
4.15782 7.19933 2.26867 -0.001410 -0.065766 0.132028
9.70180 2.39965 2.26779 0.019790 -0.020534 0.105504
8.31597 0.00047 2.26787 0.011342 0.006415 0.105496
6.92804 2.40108 2.26850 -0.053709 0.018898 0.125568
11.08698 0.00052 2.26763 0.003868 0.010410 0.093330
5.53402 3.19826 4.53490 0.007437 0.002119 0.045678
4.16005 5.58838 4.54090 0.003165 0.003824 0.052667
2.78514 3.20201 4.54892 -0.003045 -0.001926 0.049050
12.47374 5.59681 4.52292 0.000455 -0.002504 0.059714
6.93574 0.79648 4.51651 -0.000525 0.005292 0.054998
11.09164 7.99621 4.52065 0.006052 0.006597 0.048128
4.15927 0.79121 4.52043 0.000761 0.005988 0.060139
13.86418 7.99715 4.51568 0.001830 0.000831 0.054230
9.70294 5.59323 4.52411 0.000213 -0.009122 0.047474
8.32206 3.18924 4.51044 -0.007059 0.000938 0.056716
6.93409 5.60007 4.51700 -0.002234 -0.007366 0.058719
11.09218 3.19313 4.51625 -0.002351 -0.001543 0.058135
8.31599 7.99601 4.52210 -0.008408 0.005522 0.048369
1.38605 0.79743 4.51570 -0.000918 0.002259 0.052972
5.54222 8.00000 4.51352 -0.002415 -0.001204 0.054690
9.70391 0.79465 4.52701 0.001701 0.003845 0.045641
6.95767 3.98632 6.78260 -0.009738 0.006004 -0.005722
5.55683 1.56526 6.81305 -0.006573 0.015353 -0.001148
4.16013 3.98139 6.88226 0.005904 -0.003602 -0.110442
8.32329 1.58489 6.83335 -0.000433 0.004065 -0.010845
5.55941 6.40848 6.81149 -0.007044 -0.020553 0.005321
15.24867 8.79118 6.82650 0.003006 0.006061 -0.019840
13.85155 6.40475 6.81960 0.007467 -0.012105 -0.009927
12.47901 8.78770 6.82364 -0.003291 0.000412 -0.021057
2.76651 1.56642 6.81555 0.008619 0.015553 -0.002295
12.45505 3.99080 6.81961 0.015662 -0.001858 -0.010510
11.08946 1.58736 6.82605 -0.006402 -0.003297 -0.013946
9.70871 3.98802 6.82837 -0.006074 0.003119 -0.016578
9.70551 8.78240 6.82484 -0.004790 0.001063 -0.020519
8.32359 6.39091 6.83716 -0.005729 -0.006180 0.000652
6.93316 8.78819 6.82301 0.001793 -0.002408 -0.022475
11.08722 6.39082 6.82739 -0.001465 -0.001497 -0.020989
7.21994 3.38139 9.61182 0.141714 -0.051644 -0.087355
7.21862 4.89671 9.24319 0.280412 0.290597 -0.456860
5.17758 4.13962 9.39053 -0.048083 0.025975 -0.087813
3.78535 4.90386 9.32158 -0.033488 0.012824 0.042593
6.76528 4.22978 9.80072 -0.594748 -0.188441 -1.253399
4.21713 4.05046 9.11840 -0.281193 -0.038654 0.021044
8.48535 4.47447 11.73232 -0.361934 0.387988 0.290483
6.43892 5.72813 12.51411 0.341118 -0.011287 -0.591589
7.03761 4.52611 11.94256 0.529971 -0.416047 2.172904
-----------------------------------------------------------------------------------
total drift: 0.000424 0.000338 0.001518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1070943934 eV
energy without entropy= -455.1094171998 energy(sigma->0) = -455.10786866
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.797
5 0.376 0.216 7.204 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.204 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.205 7.798
14 0.376 0.216 7.204 7.796
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.276 7.199 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.198 7.840
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.275 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.366 0.273 7.194 7.833
36 0.365 0.273 7.198 7.837
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
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 0.367 0.274 7.199 7.839
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.366 0.273 7.199 7.838
49 0.378 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 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.614 0.351 2.115
66 1.150 0.636 0.352 2.138
67 1.141 0.722 0.338 2.201
68 1.168 0.623 0.349 2.140
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.624 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.526 0.689 0.110 1.325
--------------------------------------------------
tot 29.46 21.53 462.36 513.35
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): 5920.643
User time (sec): 5135.408
System time (sec): 785.235
Elapsed time (sec): 5926.415
Maximum memory used (kb): 222080.
Average memory used (kb): N/A
Minor page faults: 256828
Major page faults: 0
Voluntary context switches: 3774