iterations/neb3_max1_image03_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 15:57:35
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 8 2.77 15 2.77 11 2.77 21 2.77 23 2.77
19 2.77
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 4 2.77 7 2.77 12 2.77 25 2.77 26 2.77
19 2.77
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 32 2.77
26 2.77
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.77 32 2.77
24 2.77
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.77 18 2.77
29 2.77
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77
28 2.77
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.77
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 30 2.77 21 2.77
17 2.77
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.77 30 2.77
31 2.77
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77
27 2.77
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.167 0.417 1.000- 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77 10 2.77 27 2.77 22 2.77
20 2.77
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.77 10 2.77 11 2.77
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.77 5 2.77 7 2.77
19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77
5 2.77 10 2.77 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.250 0.250 0.078- 20 2.77 39 2.77 24 2.77 27 2.77 31 2.77 23 2.77 33 2.77 21 2.77
16 2.77 8 2.77 15 2.77 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.77 8 2.77 4 2.77
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.77 5 2.77 6 2.77 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.77 14 2.77 7 2.77
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.77 12 2.77 4 2.77
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77
14 2.77 12 2.77 34 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
6 2.77 13 2.77 7 2.77 48 2.77
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 9 2.77 13 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.77 6 2.77 4 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.80 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.77 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18
66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63
69 0.391 0.441 0.339- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.284 0.594 0.431-
73 0.398 0.475 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 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
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666672200 0.666677920 0.999952370
0.416676120 0.916673790 0.999952150
0.416676940 0.666677360 0.999953400
0.166675670 0.916675730 0.999947390
0.916669440 0.416671670 0.999950420
0.916664530 0.166666240 0.999945230
0.666674670 0.416675000 0.999947140
0.166672080 0.166670610 0.999950460
0.916667190 0.916692090 0.999947560
0.916667630 0.666688270 0.999951130
0.666675280 0.916677160 0.999947030
0.166672840 0.666685160 0.999952790
0.666692050 0.166667940 0.999946200
0.416685400 0.416673520 0.999952350
0.416687100 0.166668860 0.999951140
0.166675880 0.416676290 0.999946730
0.750008940 0.749987350 0.077943610
0.750008710 0.500014160 0.077942350
0.500010500 0.749998100 0.077953420
0.000053860 0.499971640 0.077969710
0.499997680 0.999999770 0.077942290
0.249974200 0.250042690 0.077965190
0.250018700 0.000003190 0.077940210
0.000041650 0.250032340 0.077955460
0.500003890 0.500018740 0.077940770
0.250019400 0.750001050 0.077941510
0.249982260 0.499979470 0.077962080
0.000031840 0.749950960 0.077949550
0.750029910 0.249979320 0.077941240
0.750014190 0.000014610 0.077942020
0.499961860 0.250019890 0.077947980
0.999994610 0.000015480 0.077939920
0.332591800 0.333079040 0.156107080
0.084182270 0.582042990 0.156307880
0.084448480 0.333476050 0.156595820
0.833603860 0.582909950 0.155682670
0.584095440 0.082936660 0.155455370
0.584008030 0.832787120 0.155604040
0.333943980 0.082372640 0.155595810
0.834029260 0.832901460 0.155424740
0.583880180 0.582539800 0.155723200
0.584535990 0.332152160 0.155242300
0.333795470 0.583265020 0.155471330
0.834178040 0.332561440 0.155447160
0.333682430 0.832766680 0.155652400
0.083483850 0.083036780 0.155430460
0.083276400 0.833200750 0.155346890
0.833866370 0.082746540 0.155819720
0.419978610 0.415136830 0.233415710
0.419701700 0.162990100 0.234517250
0.167841650 0.414675820 0.236997220
0.668180530 0.165053840 0.235221470
0.167677750 0.667492280 0.234451400
0.917558710 0.915585970 0.234990130
0.915788260 0.667081430 0.234746430
0.667928490 0.915239650 0.234893970
0.167939450 0.163110750 0.234609650
0.915530150 0.415641070 0.234751940
0.917556800 0.165328510 0.234974160
0.668014060 0.415343550 0.235053700
0.418047210 0.914681980 0.234934150
0.417937780 0.665626060 0.235344130
0.167679850 0.915290370 0.234870880
0.667208830 0.665601800 0.235021590
0.474785890 0.352765230 0.330755270
0.396195090 0.509211760 0.318517690
0.251978760 0.431217560 0.323264840
0.086017410 0.511058110 0.320822880
0.391039410 0.440806200 0.338582960
0.169311770 0.422012630 0.313797190
0.531693980 0.464846600 0.403841840
0.283889740 0.593937060 0.430598650
0.398123220 0.474962830 0.409528630
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 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
11.086899990 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)
0.66667220 0.66667792 0.99995237
0.41667612 0.91667379 0.99995215
0.41667694 0.66667736 0.99995340
0.16667567 0.91667573 0.99994739
0.91666944 0.41667167 0.99995042
0.91666453 0.16666624 0.99994523
0.66667467 0.41667500 0.99994714
0.16667208 0.16667061 0.99995046
0.91666719 0.91669209 0.99994756
0.91666763 0.66668827 0.99995113
0.66667528 0.91667716 0.99994703
0.16667284 0.66668516 0.99995279
0.66669205 0.16666794 0.99994620
0.41668540 0.41667352 0.99995235
0.41668710 0.16666886 0.99995114
0.16667588 0.41667629 0.99994673
0.75000894 0.74998735 0.07794361
0.75000871 0.50001416 0.07794235
0.50001050 0.74999810 0.07795342
0.00005386 0.49997164 0.07796971
0.49999768 0.99999977 0.07794229
0.24997420 0.25004269 0.07796519
0.25001870 0.00000319 0.07794021
0.00004165 0.25003234 0.07795546
0.50000389 0.50001874 0.07794077
0.25001940 0.75000105 0.07794151
0.24998226 0.49997947 0.07796208
0.00003184 0.74995096 0.07794955
0.75002991 0.24997932 0.07794124
0.75001419 0.00001461 0.07794202
0.49996186 0.25001989 0.07794798
0.99999461 0.00001548 0.07793992
0.33259180 0.33307904 0.15610708
0.08418227 0.58204299 0.15630788
0.08444848 0.33347605 0.15659582
0.83360386 0.58290995 0.15568267
0.58409544 0.08293666 0.15545537
0.58400803 0.83278712 0.15560404
0.33394398 0.08237264 0.15559581
0.83402926 0.83290146 0.15542474
0.58388018 0.58253980 0.15572320
0.58453599 0.33215216 0.15524230
0.33379547 0.58326502 0.15547133
0.83417804 0.33256144 0.15544716
0.33368243 0.83276668 0.15565240
0.08348385 0.08303678 0.15543046
0.08327640 0.83320075 0.15534689
0.83386637 0.08274654 0.15581972
0.41997861 0.41513683 0.23341571
0.41970170 0.16299010 0.23451725
0.16784165 0.41467582 0.23699722
0.66818053 0.16505384 0.23522147
0.16767775 0.66749228 0.23445140
0.91755871 0.91558597 0.23499013
0.91578826 0.66708143 0.23474643
0.66792849 0.91523965 0.23489397
0.16793945 0.16311075 0.23460965
0.91553015 0.41564107 0.23475194
0.91755680 0.16532851 0.23497416
0.66801406 0.41534355 0.23505370
0.41804721 0.91468198 0.23493415
0.41793778 0.66562606 0.23534413
0.16767985 0.91529037 0.23487088
0.66720883 0.66560180 0.23502159
0.47478589 0.35276523 0.33075527
0.39619509 0.50921176 0.31851769
0.25197876 0.43121756 0.32326484
0.08601741 0.51105811 0.32082288
0.39103941 0.44080620 0.33858296
0.16931177 0.42201263 0.31379719
0.53169398 0.46484660 0.40384184
0.28388974 0.59393706 0.43059865
0.39812322 0.47496283 0.40952863
position of ions in cartesian coordinates (Angst):
11.08702372 6.40113275 29.05102624
9.70118179 8.80147736 29.05101985
8.31534817 6.40112737 29.05105617
6.92946256 8.80149598 29.05088156
12.47282097 4.00068848 29.05096959
11.08687394 1.60025208 29.05081881
9.70117242 4.00072045 29.05087430
2.77180688 1.60029404 29.05097075
15.24463423 8.80165307 29.05088650
13.85875543 6.40123213 29.05099022
12.47291616 8.80150971 29.05087110
5.54362096 6.40120226 29.05103845
8.31546347 1.60026840 29.05084699
6.92955818 4.00070624 29.05102566
5.54368870 1.60027723 29.05099051
4.15774299 4.00073284 29.05086239
12.47279148 7.20103133 2.26444972
11.08707505 4.80090448 2.26441311
9.70114337 7.20113454 2.26473472
2.77216493 4.80049623 2.26520798
11.08687300 9.60153484 2.26441137
4.15753811 2.40079415 2.26507667
2.77195001 0.00003063 2.26435094
1.38650354 2.40069478 2.26479399
8.31532201 4.80094846 2.26436721
6.92953340 7.20116287 2.26438871
5.54313951 4.80057141 2.26498631
4.15766866 7.20068193 2.26462229
9.70125446 2.40018570 2.26438086
8.31541331 0.00014028 2.26440352
6.92899990 2.40057524 2.26457667
11.08692604 0.00014863 2.26434251
5.53381903 3.19807074 4.53528689
4.15984662 5.58850733 4.54112062
2.78487966 3.20188265 4.54948597
12.47341479 5.59683148 4.52295676
6.93556296 0.79631941 4.51635315
11.09135238 7.99603639 4.52067237
4.15903212 0.79090395 4.52043327
13.86394659 7.99713423 4.51546327
9.70270142 5.59327747 4.52413425
8.32196095 3.18917127 4.51016295
6.93405747 5.60024070 4.51681682
11.09198622 3.19310099 4.51611463
8.31590418 7.99584013 4.52207734
1.38588733 0.79728072 4.51562945
5.54208382 8.00000787 4.51320154
9.70369436 0.79449397 4.52693839
6.95755111 3.98595165 6.78128891
5.55671824 1.56495548 6.81329130
4.15957826 3.98152525 6.88534041
8.32301842 1.58477056 6.83375059
5.55923652 6.40895186 6.81137820
15.24838670 8.79103261 6.82702961
13.85118540 6.40500707 6.81994953
12.47884161 8.78770741 6.82423593
2.76612417 1.56611391 6.81597574
12.45447670 3.99079313 6.82010961
11.08935081 1.58740781 6.82656564
9.70864128 3.98793648 6.82887647
9.70534143 8.78235292 6.82540325
8.32349915 6.39103328 6.83731416
6.93291613 8.78819440 6.82356511
11.08700787 6.39080034 6.82794359
7.21944009 3.38708843 9.60923772
7.21536527 4.88921558 9.25370653
5.18409629 4.14035138 9.39162267
3.78669150 4.90694338 9.32067785
6.77900196 4.23241706 9.83665098
4.21654857 4.05196990 9.11656462
8.47169187 4.46324185 11.73257871
6.43991755 5.70270869 12.50992853
7.04688502 4.56037321 11.89779367
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4762 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4224524E+04 (-0.2538840E+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] -14407.064125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793091
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400508.63245622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58636905
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00092641
eigenvalues EBANDS = 2457.32743373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.52404611 eV
energy without entropy = 4224.52311970 energy(sigma->0) = 4224.52373731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328601E+04 (-0.3930079E+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] -14407.064125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793091
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400508.63245622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58636905
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00131154
eigenvalues EBANDS = -1871.27143915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.07706472 eV
energy without entropy = -104.07575318 energy(sigma->0) = -104.07662754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3219114E+03 (-0.3013694E+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] -14407.064125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793091
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400508.63245622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58636905
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01378702
eigenvalues EBANDS = -2193.19792182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.98844883 eV
energy without entropy = -426.00223585 energy(sigma->0) = -425.99304451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8465334E+01 (-0.8359333E+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] -14407.064125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793091
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400508.63245622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58636905
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01573124
eigenvalues EBANDS = -2201.66519973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45378251 eV
energy without entropy = -434.46951376 energy(sigma->0) = -434.45902626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2873823E+00 (-0.2865736E+00)
number of electron 674.0000014 magnetization 69.8150444
augmentation part 188.6875183 magnetization 54.3950904
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.064125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10206E+02 rms(broyden)= 0.10206E+02
rms(prec ) = 0.10272E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793091
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400508.63245622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58636905
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01565509
eigenvalues EBANDS = -2201.95250586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.74116480 eV
energy without entropy = -434.75681989 energy(sigma->0) = -434.74638316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.5459635E+02 (-0.1085276E+02)
number of electron 674.0000015 magnetization 66.5906503
augmentation part 198.8218179 magnetization 48.6636958
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.365073 electrons x Angstroem
Tr[quadrupol] -14396.485973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003899 eV
added-field ion interaction 6.615058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69302E+01 rms(broyden)= 0.69299E+01
rms(prec ) = 0.72327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26333984
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399758.60847637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.73731843
PAW double counting = 52279.22343863 -50570.88213266
entropy T*S EENTRO = 0.00275954
eigenvalues EBANDS = -2821.62297985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.14481391 eV
energy without entropy = -380.14757346 energy(sigma->0) = -380.14573376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.2899118E+03 (-0.3014878E+02)
number of electron 674.0000014 magnetization 64.8592123
augmentation part 185.4921784 magnetization 43.6992821
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.025106 electrons x Angstroem
Tr[quadrupol] -14414.647386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.738752 eV
added-field ion interaction -106.047084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12859E+02 rms(broyden)= 0.12859E+02
rms(prec ) = 0.16609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
1.2421 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1246.86634448
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400572.87067032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.23509418
PAW double counting = 57269.51935055 -55603.93386268
entropy T*S EENTRO = 0.00094210
eigenvalues EBANDS = -2127.61577836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -670.05666153 eV
energy without entropy = -670.05760363 energy(sigma->0) = -670.05697556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) : 0.1492245E+03 (-0.1195294E+02)
number of electron 674.0000016 magnetization 62.6484076
augmentation part 197.4175686 magnetization 49.0076596
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.678631 electrons x Angstroem
Tr[quadrupol] -14412.370388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.395896 eV
added-field ion interaction 132.510298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92678E+01 rms(broyden)= 0.92674E+01
rms(prec ) = 0.11055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7055
1.5618 0.3958 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1485.76658328
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400145.98832911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.79322449
PAW double counting = 59604.07261140 -57965.91931297
entropy T*S EENTRO = -0.00734444
eigenvalues EBANDS = -2617.29153253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.83218135 eV
energy without entropy = -520.82483691 energy(sigma->0) = -520.82973321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.1295440E+03 (-0.6173490E+01)
number of electron 674.0000015 magnetization 60.7153660
augmentation part 202.6712116 magnetization 47.2607874
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.827435 electrons x Angstroem
Tr[quadrupol] -14390.142794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020030 eV
added-field ion interaction 24.868042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42840E+01 rms(broyden)= 0.42839E+01
rms(prec ) = 0.51325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
1.7587 0.6040 0.4222 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.50019329
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399570.50710973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00119096
PAW double counting = 61816.75902872 -60202.27856230
entropy T*S EENTRO = 0.00249187
eigenvalues EBANDS = -2934.50734416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.28819282 eV
energy without entropy = -391.29068470 energy(sigma->0) = -391.28902345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.1019303E+02 (-0.3171060E+01)
number of electron 674.0000015 magnetization 58.9650132
augmentation part 200.9166790 magnetization 41.9787136
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.913679 electrons x Angstroem
Tr[quadrupol] -14403.646264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024423 eV
added-field ion interaction -27.460033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29802E+01 rms(broyden)= 0.29794E+01
rms(prec ) = 0.38309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
1.9345 0.6600 0.4039 0.4039 0.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.16772525
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399975.05310962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90747554
PAW double counting = 61818.14398412 -60193.45978122
entropy T*S EENTRO = -0.00555256
eigenvalues EBANDS = -2479.53782056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.09516053 eV
energy without entropy = -381.08960797 energy(sigma->0) = -381.09330968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) :-0.1958825E+02 (-0.1802442E+01)
number of electron 674.0000016 magnetization 57.3053048
augmentation part 200.1192610 magnetization 42.6933666
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.875969 electrons x Angstroem
Tr[quadrupol] -14411.907204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022448 eV
added-field ion interaction 36.780964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48699E+01 rms(broyden)= 0.48697E+01
rms(prec ) = 0.65262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
2.1890 0.7562 0.4202 0.4202 0.1384 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.41069676
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400134.45264383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94277421
PAW double counting = 62358.68296009 -60736.10176982
entropy T*S EENTRO = 0.00589445
eigenvalues EBANDS = -2401.91323980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.68340943 eV
energy without entropy = -400.68930387 energy(sigma->0) = -400.68537424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.2350273E+02 (-0.5680134E+00)
number of electron 674.0000015 magnetization 56.7772652
augmentation part 200.6039910 magnetization 42.0600071
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.640504 electrons x Angstroem
Tr[quadrupol] -14405.749845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012002 eV
added-field ion interaction 23.071981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24927E+01 rms(broyden)= 0.24927E+01
rms(prec ) = 0.29745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
1.9924 0.7268 0.7268 0.3561 0.3561 0.1377 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.71216005
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400029.75466525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.76412827
PAW double counting = 63072.27199103 -61457.38663696
entropy T*S EENTRO = -0.00662191
eigenvalues EBANDS = -2462.52295527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.18068152 eV
energy without entropy = -377.17405962 energy(sigma->0) = -377.17847422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10059
total energy-change (2. order) : 0.2345504E+01 (-0.2126620E+00)
number of electron 674.0000015 magnetization 55.9507257
augmentation part 200.8525001 magnetization 39.5149350
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.573083 electrons x Angstroem
Tr[quadrupol] -14404.013612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009608 eV
added-field ion interaction 15.513777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18102E+01 rms(broyden)= 0.18101E+01
rms(prec ) = 0.22258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6009
2.0215 0.6665 0.6665 0.3864 0.3864 0.3331 0.1382 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.15634976
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399993.73483079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.71663165
PAW double counting = 62683.17696746 -61064.09321981
entropy T*S EENTRO = -0.00323396
eigenvalues EBANDS = -2493.79575997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.83517714 eV
energy without entropy = -374.83194318 energy(sigma->0) = -374.83409916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) :-0.2302560E+01 (-0.1597299E+00)
number of electron 674.0000015 magnetization 53.6477170
augmentation part 200.8855592 magnetization 38.1284039
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.459786 electrons x Angstroem
Tr[quadrupol] -14401.741939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006185 eV
added-field ion interaction 9.703064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12061E+01 rms(broyden)= 0.12060E+01
rms(prec ) = 0.12642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
2.1562 0.8920 0.8920 0.6422 0.3514 0.3514 0.1381 0.2915 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.34906051
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399946.36217353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.05175594
PAW double counting = 62645.12486801 -61025.37943302
entropy T*S EENTRO = -0.01319962
eigenvalues EBANDS = -2535.65053431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.13773749 eV
energy without entropy = -377.12453787 energy(sigma->0) = -377.13333762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.5710694E+01 (-0.1501790E+00)
number of electron 674.0000015 magnetization 51.3119714
augmentation part 201.0126814 magnetization 35.5776900
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.449708 electrons x Angstroem
Tr[quadrupol] -14399.044636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005917 eV
added-field ion interaction 12.173920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16971E+01 rms(broyden)= 0.16970E+01
rms(prec ) = 0.21577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
2.1617 0.9972 0.9972 0.5146 0.5146 0.3785 0.3785 0.1380 0.2233 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.82018490
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399905.11164890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.83822259
PAW double counting = 62887.19986367 -61269.59700279
entropy T*S EENTRO = -0.00611159
eigenvalues EBANDS = -2579.73385765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84843124 eV
energy without entropy = -382.84231965 energy(sigma->0) = -382.84639405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.2184390E+01 (-0.9623164E-01)
number of electron 674.0000015 magnetization 49.5380746
augmentation part 200.6639124 magnetization 34.7058272
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.508148 electrons x Angstroem
Tr[quadrupol] -14399.958271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007554 eV
added-field ion interaction 12.239798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17421E+01 rms(broyden)= 0.17421E+01
rms(prec ) = 0.22173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
1.9530 1.2665 0.9737 0.6001 0.6001 0.3597 0.3597 0.3492 0.1381 0.2376
0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.88442432
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399952.59935331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.24817171
PAW double counting = 62935.73061010 -61317.44897602
entropy T*S EENTRO = -0.01831763
eigenvalues EBANDS = -2534.57129924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.03282154 eV
energy without entropy = -385.01450391 energy(sigma->0) = -385.02671567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.1364669E+01 (-0.5975147E-01)
number of electron 674.0000015 magnetization 46.8858165
augmentation part 200.4460892 magnetization 31.5495841
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.450089 electrons x Angstroem
Tr[quadrupol] -14401.532499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005927 eV
added-field ion interaction 13.527128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13311E+01 rms(broyden)= 0.13311E+01
rms(prec ) = 0.17139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
1.8506 1.8506 0.9777 0.6175 0.6175 0.6614 0.3520 0.3520 0.1381 0.2485
0.2019 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.17338223
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400000.72958687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17563878
PAW double counting = 62814.05780449 -61193.77261939
entropy T*S EENTRO = -0.01290982
eigenvalues EBANDS = -2490.03111856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.39749062 eV
energy without entropy = -386.38458080 energy(sigma->0) = -386.39318735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.3235042E+01 (-0.1057550E+00)
number of electron 674.0000015 magnetization 44.4087170
augmentation part 200.2652713 magnetization 29.9444766
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.531412 electrons x Angstroem
Tr[quadrupol] -14403.097617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008262 eV
added-field ion interaction 14.385707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84632E+00 rms(broyden)= 0.84627E+00
rms(prec ) = 0.94552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
1.9698 1.9698 1.0279 0.6422 0.6422 0.7088 0.3584 0.3584 0.3210 0.1381
0.2589 0.2080 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.02962655
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400040.07816264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.52051007
PAW double counting = 62825.47894574 -61205.11290259
entropy T*S EENTRO = -0.01091687
eigenvalues EBANDS = -2452.20155150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.63253271 eV
energy without entropy = -389.62161584 energy(sigma->0) = -389.62889375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11027
total energy-change (2. order) :-0.3449993E+01 (-0.7190515E-01)
number of electron 674.0000015 magnetization 41.1590064
augmentation part 200.3260673 magnetization 27.4524545
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.644636 electrons x Angstroem
Tr[quadrupol] -14404.184187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012157 eV
added-field ion interaction 32.837614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61125E+00 rms(broyden)= 0.61121E+00
rms(prec ) = 0.63015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
2.1620 2.1620 0.9652 0.9652 0.6881 0.6881 0.5291 0.3582 0.3582 0.1381
0.3168 0.2411 0.2044 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.47763743
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400042.35572264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.83009607
PAW double counting = 62824.96734274 -61205.08654799
entropy T*S EENTRO = -0.01456455
eigenvalues EBANDS = -2468.64268526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.08252567 eV
energy without entropy = -393.06796112 energy(sigma->0) = -393.07767082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.3962961E+01 (-0.1000838E+00)
number of electron 674.0000015 magnetization 38.5262097
augmentation part 200.3778566 magnetization 26.0339865
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.674154 electrons x Angstroem
Tr[quadrupol] -14404.334624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013296 eV
added-field ion interaction 38.364114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58996E+00 rms(broyden)= 0.58996E+00
rms(prec ) = 0.62499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.4100 2.1628 1.0516 1.0516 0.6984 0.6984 0.4928 0.4928 0.3559 0.3559
0.1381 0.2676 0.2478 0.2068 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.00299923
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400033.54738504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.09643202
PAW double counting = 62740.93742762 -61120.85194039
entropy T*S EENTRO = -0.01557209
eigenvalues EBANDS = -2484.40936620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.04548631 eV
energy without entropy = -397.02991422 energy(sigma->0) = -397.04029561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.2584788E+01 (-0.6447137E-01)
number of electron 674.0000015 magnetization 34.0980733
augmentation part 200.3699278 magnetization 22.5677351
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.642709 electrons x Angstroem
Tr[quadrupol] -14404.326369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012085 eV
added-field ion interaction 34.657110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53182E+00 rms(broyden)= 0.53181E+00
rms(prec ) = 0.55133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
2.8282 2.2858 1.1485 1.1485 0.6656 0.6656 0.6952 0.6952 0.3563 0.3563
0.1381 0.3045 0.2541 0.2010 0.2065 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.29720585
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400033.04830207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.26621733
PAW double counting = 62683.99194458 -61063.66304022
entropy T*S EENTRO = -0.01810086
eigenvalues EBANDS = -2482.19811708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.63027394 eV
energy without entropy = -399.61217308 energy(sigma->0) = -399.62424032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12495
total energy-change (2. order) :-0.4543279E+01 (-0.1587192E+00)
number of electron 674.0000015 magnetization 28.3644886
augmentation part 200.2344909 magnetization 18.5228209
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.576009 electrons x Angstroem
Tr[quadrupol] -14404.896020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009707 eV
added-field ion interaction 25.904594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52135E+00 rms(broyden)= 0.52133E+00
rms(prec ) = 0.54592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
3.7744 2.3328 1.2399 1.2399 0.7923 0.7923 0.6687 0.6687 0.3564 0.3564
0.3975 0.1381 0.2890 0.2434 0.2057 0.2057 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.54706867
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400048.34400016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.96445021
PAW double counting = 62587.62945186 -60966.64304585
entropy T*S EENTRO = -0.01356222
eigenvalues EBANDS = -2460.05583398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.17355294 eV
energy without entropy = -404.15999072 energy(sigma->0) = -404.16903220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12984
total energy-change (2. order) :-0.4383108E+01 (-0.2056888E+00)
number of electron 674.0000015 magnetization 21.8638487
augmentation part 200.0737726 magnetization 14.1811785
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.444347 electrons x Angstroem
Tr[quadrupol] -14405.759136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005776 eV
added-field ion interaction 17.331886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47120E+00 rms(broyden)= 0.47119E+00
rms(prec ) = 0.48619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
5.8091 2.2560 1.3523 1.3523 0.9175 0.9175 0.6761 0.6761 0.4938 0.3567
0.3567 0.3250 0.1381 0.2574 0.2554 0.2061 0.1957 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.97829015
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400063.85429044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.70817679
PAW double counting = 62454.91584409 -60833.08929986
entropy T*S EENTRO = -0.02458745
eigenvalues EBANDS = -2437.93271255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55666075 eV
energy without entropy = -408.53207331 energy(sigma->0) = -408.54846494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12951
total energy-change (2. order) :-0.2880150E+01 (-0.1785739E+00)
number of electron 674.0000015 magnetization 19.1854671
augmentation part 199.9713121 magnetization 14.5337306
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.302562 electrons x Angstroem
Tr[quadrupol] -14407.138711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002678 eV
added-field ion interaction 10.898779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56963E+00 rms(broyden)= 0.56962E+00
rms(prec ) = 0.58901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
6.0929 2.2871 1.3849 1.3849 0.9204 0.9204 0.6770 0.6770 0.4785 0.3567
0.3567 0.3298 0.1381 0.2587 0.2587 0.2063 0.1963 0.1963 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.54828192
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400078.72556785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58631422
PAW double counting = 62350.87679930 -60728.79882474
entropy T*S EENTRO = -0.02185179
eigenvalues EBANDS = -2417.64388023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43681066 eV
energy without entropy = -411.41495886 energy(sigma->0) = -411.42952673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.1182603E+01 (-0.2364671E-01)
number of electron 674.0000015 magnetization 18.6955073
augmentation part 199.9392746 magnetization 15.1221619
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.235943 electrons x Angstroem
Tr[quadrupol] -14407.714876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction 6.387156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54107E+00 rms(broyden)= 0.54107E+00
rms(prec ) = 0.55868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
6.1890 2.3030 1.3991 1.3991 0.9153 0.9153 0.6774 0.6774 0.4702 0.3567
0.3567 0.3250 0.1381 0.2567 0.2567 0.2063 0.1954 0.1954 0.1792 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03770858
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400085.65794244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56009712
PAW double counting = 62295.24122139 -60672.93843849
entropy T*S EENTRO = -0.01770730
eigenvalues EBANDS = -2406.58627060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61941320 eV
energy without entropy = -412.60170590 energy(sigma->0) = -412.61351076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.3053237E+00 (-0.3061701E-02)
number of electron 674.0000015 magnetization 16.9484196
augmentation part 199.9347814 magnetization 13.5596463
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.225704 electrons x Angstroem
Tr[quadrupol] -14407.723512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001490 eV
added-field ion interaction 4.763141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53350E+00 rms(broyden)= 0.53350E+00
rms(prec ) = 0.55167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
6.8476 2.3312 1.4499 1.4499 0.8874 0.8874 0.6818 0.6818 0.5950 0.5950
0.4855 0.3566 0.3566 0.3213 0.1381 0.2599 0.2521 0.2057 0.1964 0.1964
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41383171
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400086.94400412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27774519
PAW double counting = 62284.57789214 -60662.22322114
entropy T*S EENTRO = -0.01583261
eigenvalues EBANDS = -2403.75306665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92473694 eV
energy without entropy = -412.90890433 energy(sigma->0) = -412.91945941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.5367920E+00 (-0.6819184E-02)
number of electron 674.0000015 magnetization 8.5322508
augmentation part 199.9167471 magnetization 5.7889860
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.187931 electrons x Angstroem
Tr[quadrupol] -14408.204918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001033 eV
added-field ion interaction 3.405279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52502E+00 rms(broyden)= 0.52502E+00
rms(prec ) = 0.54643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
10.9334 2.2628 1.7589 1.7589 1.1407 1.1407 0.6771 0.6771 0.7758 0.7758
0.5749 0.3567 0.3567 0.3549 0.1381 0.3018 0.2566 0.2453 0.2060 0.1988
0.1923 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05642722
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400091.96937157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78708176
PAW double counting = 62256.90291725 -60634.47001900
entropy T*S EENTRO = -0.00763945
eigenvalues EBANDS = -2397.50284364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46152892 eV
energy without entropy = -413.45388947 energy(sigma->0) = -413.45898243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14287
total energy-change (2. order) :-0.5978409E+00 (-0.3997592E-01)
number of electron 674.0000015 magnetization 7.0301973
augmentation part 199.9506749 magnetization 5.7872563
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.021103 electrons x Angstroem
Tr[quadrupol] -14410.360209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.382378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41363E+00 rms(broyden)= 0.41362E+00
rms(prec ) = 0.45589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
13.5364 2.0811 1.9034 1.9034 1.1088 1.1088 0.6783 0.6783 0.7284 0.7092
0.7092 0.4805 0.3568 0.3568 0.3506 0.1381 0.2977 0.2512 0.2497 0.2058
0.1986 0.1927 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03454621
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400107.49516723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08342349
PAW double counting = 62169.16648037 -60546.75504962
entropy T*S EENTRO = 0.00682041
eigenvalues EBANDS = -2378.84234191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05936977 eV
energy without entropy = -414.06619018 energy(sigma->0) = -414.06164324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.3635311E+00 (-0.8025320E-02)
number of electron 674.0000015 magnetization 7.5842584
augmentation part 199.9322970 magnetization 6.5511955
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.009945 electrons x Angstroem
Tr[quadrupol] -14410.711121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.180196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39689E+00 rms(broyden)= 0.39688E+00
rms(prec ) = 0.43647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
14.2364 2.0292 1.9303 1.9303 1.1291 1.1291 0.6790 0.6790 0.8036 0.8036
0.6644 0.5626 0.3568 0.3568 0.3629 0.1381 0.3022 0.2557 0.2483 0.2173
0.2061 0.1987 0.1925 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47198192
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400109.43910001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67203104
PAW double counting = 62210.07758949 -60588.01759628
entropy T*S EENTRO = 0.00462964
eigenvalues EBANDS = -2375.93435522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42290090 eV
energy without entropy = -414.42753054 energy(sigma->0) = -414.42444412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.4953806E+00 (-0.5804148E-02)
number of electron 674.0000015 magnetization 5.4154871
augmentation part 199.9061649 magnetization 4.2907318
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.011233 electrons x Angstroem
Tr[quadrupol] -14410.498776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.203531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30577E+00 rms(broyden)= 0.30577E+00
rms(prec ) = 0.32603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
16.9709 2.0951 2.0951 1.9692 1.2790 1.2790 0.9688 0.9688 0.6784 0.6784
0.6292 0.6292 0.4794 0.3567 0.3567 0.3421 0.2986 0.1381 0.2520 0.2481
0.2059 0.1985 0.1925 0.1650 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44864586
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400104.44882704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11952977
PAW double counting = 62265.25211276 -60643.53673293
entropy T*S EENTRO = 0.00934662
eigenvalues EBANDS = -2380.50427512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91828155 eV
energy without entropy = -414.92762817 energy(sigma->0) = -414.92139709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.7396485E+00 (-0.6149486E-02)
number of electron 674.0000015 magnetization 2.1539946
augmentation part 199.9439424 magnetization 1.3076303
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.062784 electrons x Angstroem
Tr[quadrupol] -14410.780594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -1.324968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23867E+00 rms(broyden)= 0.23867E+00
rms(prec ) = 0.26368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
20.8339 2.1328 2.1328 1.9682 1.4933 1.4933 1.0006 1.0006 0.6776 0.6776
0.6560 0.6560 0.5594 0.3567 0.3567 0.3644 0.3270 0.1381 0.2945 0.2500
0.2500 0.2058 0.1986 0.1926 0.1649 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32709750
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400090.38658658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09660059
PAW double counting = 62302.35327519 -60681.21400894
entropy T*S EENTRO = 0.00755016
eigenvalues EBANDS = -2392.58377651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65793007 eV
energy without entropy = -415.66548023 energy(sigma->0) = -415.66044679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.2658887E+00 (-0.5831903E-02)
number of electron 674.0000015 magnetization 1.9493845
augmentation part 200.0245030 magnetization 1.7393242
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.106508 electrons x Angstroem
Tr[quadrupol] -14411.041242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -2.247685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24778E+00 rms(broyden)= 0.24778E+00
rms(prec ) = 0.30505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
21.7732 2.3182 2.3182 1.9011 1.5497 1.5497 0.9563 0.9563 0.6777 0.6777
0.6995 0.6995 0.6137 0.3568 0.3568 0.4259 0.3448 0.1381 0.2997 0.2661
0.2537 0.2464 0.2059 0.1986 0.1926 0.1650 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40416364
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400070.50619213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50777314
PAW double counting = 62284.66756941 -60663.80446227
entropy T*S EENTRO = 0.00463837
eigenvalues EBANDS = -2410.93922746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92381876 eV
energy without entropy = -415.92845713 energy(sigma->0) = -415.92536488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.6903048E-01 (-0.1604945E-02)
number of electron 674.0000015 magnetization 2.0404660
augmentation part 200.0431969 magnetization 1.8656728
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.086286 electrons x Angstroem
Tr[quadrupol] -14410.571495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -1.820938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21119E+00 rms(broyden)= 0.21119E+00
rms(prec ) = 0.26312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
22.3242 2.4669 2.4669 1.8344 1.6031 1.6031 0.9230 0.9230 0.6789 0.6789
0.7711 0.7711 0.6151 0.3568 0.3568 0.4648 0.4648 0.3470 0.1381 0.3032
0.2544 0.2544 0.2448 0.2058 0.1987 0.1926 0.1649 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83102566
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400054.80614695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33730467
PAW double counting = 62299.88537713 -60679.16188550
entropy T*S EENTRO = 0.00417934
eigenvalues EBANDS = -2426.82462213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99284924 eV
energy without entropy = -415.99702858 energy(sigma->0) = -415.99424235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.1370642E+00 (-0.1059669E-02)
number of electron 674.0000015 magnetization 1.4774208
augmentation part 200.0532473 magnetization 1.2724024
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.057654 electrons x Angstroem
Tr[quadrupol] -14409.985146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -1.216701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16746E+00 rms(broyden)= 0.16746E+00
rms(prec ) = 0.20278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
23.3771 2.6095 2.6095 1.6953 1.6953 1.6856 1.0092 1.0092 0.8129 0.8129
0.6791 0.6791 0.5966 0.5966 0.5182 0.3567 0.3567 0.3533 0.1381 0.3082
0.2898 0.2523 0.2487 0.2346 0.2059 0.1986 0.1926 0.1649 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43538259
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400039.23899621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13228800
PAW double counting = 62319.90128779 -60699.31036344
entropy T*S EENTRO = 0.00364604
eigenvalues EBANDS = -2442.79507673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12991343 eV
energy without entropy = -416.13355947 energy(sigma->0) = -416.13112878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) :-0.1136401E+00 (-0.8819900E-03)
number of electron 674.0000015 magnetization 0.9430413
augmentation part 200.0797196 magnetization 0.8448733
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.032389 electrons x Angstroem
Tr[quadrupol] -14409.410598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -0.683526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14316E+00 rms(broyden)= 0.14316E+00
rms(prec ) = 0.16752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
23.8765 2.7064 2.7064 1.7616 1.7616 1.5733 1.0515 1.0515 0.8432 0.8432
0.6788 0.6788 0.6178 0.6178 0.5378 0.3567 0.3567 0.3592 0.1381 0.3219
0.3013 0.2524 0.2524 0.2436 0.2059 0.1986 0.1926 0.1649 0.1706 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96862411
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400020.54312011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91053998
PAW double counting = 62327.95115242 -60707.49603353
entropy T*S EENTRO = 0.00321509
eigenvalues EBANDS = -2461.77984997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24355349 eV
energy without entropy = -416.24676858 energy(sigma->0) = -416.24462518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.8416311E-01 (-0.5938437E-03)
number of electron 674.0000015 magnetization 0.9234329
augmentation part 200.1079534 magnetization 0.9347088
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.004398 electrons x Angstroem
Tr[quadrupol] -14408.884572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.105936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11800E+00 rms(broyden)= 0.11800E+00
rms(prec ) = 0.14055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
23.8736 2.7760 2.7760 1.8381 1.8381 1.4863 1.0938 1.0938 0.8899 0.8899
0.6783 0.6783 0.6373 0.6373 0.5799 0.3567 0.3567 0.3624 0.3624 0.3407
0.1381 0.2984 0.2514 0.2514 0.2426 0.2058 0.1986 0.1926 0.1649 0.1708
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54624428
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -400003.52632195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73132542
PAW double counting = 62332.03108709 -60711.68812864
entropy T*S EENTRO = 0.00277728
eigenvalues EBANDS = -2479.16661861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32771660 eV
energy without entropy = -416.33049388 energy(sigma->0) = -416.32864236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.7509183E-01 (-0.3785100E-03)
number of electron 674.0000015 magnetization 1.1835321
augmentation part 200.1259011 magnetization 1.1929951
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.031928 electrons x Angstroem
Tr[quadrupol] -14408.352201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.435870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10105E+00 rms(broyden)= 0.10105E+00
rms(prec ) = 0.12180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
23.7220 2.8377 2.8377 1.8591 1.8591 1.5791 1.1536 1.1536 0.9190 0.9190
0.6782 0.6782 0.7079 0.7079 0.5951 0.3567 0.3567 0.4749 0.4749 0.3544
0.1381 0.3110 0.2956 0.2513 0.2513 0.2423 0.2059 0.1986 0.1926 0.1707
0.1649 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08802132
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399988.02081985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60797204
PAW double counting = 62338.09320870 -60717.81682651
entropy T*S EENTRO = 0.00267671
eigenvalues EBANDS = -2496.09895936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40280843 eV
energy without entropy = -416.40548513 energy(sigma->0) = -416.40370066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.8616167E-01 (-0.5418203E-03)
number of electron 674.0000015 magnetization 1.1242616
augmentation part 200.1382533 magnetization 1.0630386
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.093322 electrons x Angstroem
Tr[quadrupol] -14407.512328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction 4.753805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84770E-01 rms(broyden)= 0.84769E-01
rms(prec ) = 0.10372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
23.8380 2.8472 2.8472 1.9104 1.9104 1.9500 1.1894 1.1894 0.9848 0.9848
0.6785 0.6785 0.7828 0.7828 0.5882 0.5882 0.4945 0.3567 0.3567 0.3593
0.1381 0.3261 0.3063 0.2928 0.2512 0.2512 0.2418 0.2059 0.1986 0.1926
0.1707 0.1649 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40573161
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399967.49170787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49314246
PAW double counting = 62344.99380552 -60724.73403826
entropy T*S EENTRO = 0.00242399
eigenvalues EBANDS = -2519.90024608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48897010 eV
energy without entropy = -416.49139409 energy(sigma->0) = -416.48977810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11960
total energy-change (2. order) :-0.8165724E-01 (-0.7134557E-03)
number of electron 674.0000015 magnetization 0.8097389
augmentation part 200.1521746 magnetization 0.7201978
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.165279 electrons x Angstroem
Tr[quadrupol] -14406.266939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000799 eV
added-field ion interaction 7.433009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65145E-01 rms(broyden)= 0.65143E-01
rms(prec ) = 0.77406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
23.9536 3.4176 2.2948 2.2948 2.0690 2.0690 1.2515 1.2515 1.0053 1.0053
0.8416 0.8416 0.6786 0.6786 0.6111 0.6111 0.5386 0.3567 0.3567 0.4345
0.3653 0.1381 0.3226 0.3028 0.2798 0.2511 0.2511 0.2418 0.2059 0.1986
0.1926 0.1707 0.1649 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.08439072
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399937.28882047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35811354
PAW double counting = 62344.24771080 -60723.94017937
entropy T*S EENTRO = 0.00215555
eigenvalues EBANDS = -2552.77591664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57062734 eV
energy without entropy = -416.57278290 energy(sigma->0) = -416.57134586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) :-0.8139031E-01 (-0.7596423E-03)
number of electron 674.0000015 magnetization 0.6824685
augmentation part 200.1669342 magnetization 0.6210646
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.223557 electrons x Angstroem
Tr[quadrupol] -14405.097482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001462 eV
added-field ion interaction 9.386896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54400E-01 rms(broyden)= 0.54398E-01
rms(prec ) = 0.59507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
23.9470 4.2639 2.3386 2.3386 2.0532 2.0532 1.3440 1.3440 0.9927 0.9927
0.9051 0.9051 0.6785 0.6785 0.6355 0.6355 0.5644 0.3567 0.3567 0.4689
0.3677 0.3341 0.1381 0.3061 0.2904 0.2529 0.2494 0.2426 0.2323 0.2059
0.1986 0.1926 0.1707 0.1649 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03761531
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399908.20796178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20669573
PAW double counting = 62344.86595213 -60724.56028691
entropy T*S EENTRO = 0.00262379
eigenvalues EBANDS = -2583.73857444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65201765 eV
energy without entropy = -416.65464144 energy(sigma->0) = -416.65289225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12131
total energy-change (2. order) :-0.6019233E-01 (-0.7727996E-03)
number of electron 674.0000015 magnetization 0.6656246
augmentation part 200.1814412 magnetization 0.5939687
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.286324 electrons x Angstroem
Tr[quadrupol] -14403.864729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002398 eV
added-field ion interaction 11.168159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49545E-01 rms(broyden)= 0.49542E-01
rms(prec ) = 0.52931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
23.8686 5.1876 2.5956 2.5956 1.8876 1.8876 1.3521 1.3521 1.0020 1.0020
0.9131 0.6785 0.6785 0.7744 0.7744 0.6131 0.6131 0.5685 0.3567 0.3567
0.4278 0.3646 0.1381 0.3218 0.3022 0.2802 0.2511 0.2511 0.2417 0.2059
0.1986 0.1926 0.1649 0.1707 0.1668 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.81794182
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399879.29126458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09049415
PAW double counting = 62350.17763447 -60729.89661673
entropy T*S EENTRO = 0.00185460
eigenvalues EBANDS = -2614.35417223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71220998 eV
energy without entropy = -416.71406458 energy(sigma->0) = -416.71282818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.4557021E-01 (-0.5560065E-03)
number of electron 674.0000015 magnetization 0.5392212
augmentation part 200.1908383 magnetization 0.4467539
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.333308 electrons x Angstroem
Tr[quadrupol] -14402.838562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003250 eV
added-field ion interaction 12.006283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43862E-01 rms(broyden)= 0.43860E-01
rms(prec ) = 0.48034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
23.9114 5.7816 2.6847 2.6847 1.9072 1.9072 1.6118 1.1793 1.1793 1.0350
1.0350 0.6785 0.6785 0.8036 0.8036 0.6379 0.6379 0.5992 0.3567 0.3567
0.4627 0.3700 0.3460 0.1381 0.3130 0.2980 0.2723 0.2511 0.2511 0.2415
0.2059 0.1986 0.1926 0.1707 0.1649 0.1667 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.65521389
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399856.72705242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01350773
PAW double counting = 62355.32102908 -60735.05840705
entropy T*S EENTRO = 0.00243414
eigenvalues EBANDS = -2637.70642408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75778019 eV
energy without entropy = -416.76021433 energy(sigma->0) = -416.75859157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.5937600E-01 (-0.2642246E-03)
number of electron 674.0000015 magnetization 0.3651346
augmentation part 200.1919258 magnetization 0.2880036
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.341621 electrons x Angstroem
Tr[quadrupol] -14402.468110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003414 eV
added-field ion interaction 12.305743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36997E-01 rms(broyden)= 0.36997E-01
rms(prec ) = 0.40464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
24.0371 6.2890 2.6615 2.6615 2.1918 1.8889 1.8889 1.1212 1.1212 1.0693
1.0693 0.8612 0.8612 0.6785 0.6785 0.6474 0.6474 0.6339 0.3567 0.3567
0.4928 0.4419 0.3677 0.1381 0.3257 0.3056 0.2983 0.2670 0.2511 0.2511
0.2416 0.2059 0.1986 0.1926 0.1707 0.1649 0.1667 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.95450925
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399848.93513885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94711195
PAW double counting = 62356.16995085 -60735.91455869
entropy T*S EENTRO = 0.00254338
eigenvalues EBANDS = -2645.78349260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81715619 eV
energy without entropy = -416.81969957 energy(sigma->0) = -416.81800399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.5433444E-01 (-0.2453155E-03)
number of electron 674.0000015 magnetization 0.1146388
augmentation part 200.1903224 magnetization 0.0679815
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.337072 electrons x Angstroem
Tr[quadrupol] -14402.298475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003324 eV
added-field ion interaction 12.141894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29831E-01 rms(broyden)= 0.29831E-01
rms(prec ) = 0.32644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
24.2785 7.6064 2.8359 2.6102 2.6102 1.8573 1.8573 1.2897 1.2897 1.0195
1.0195 0.9095 0.9095 0.6785 0.6785 0.7730 0.6491 0.6491 0.5759 0.3567
0.3567 0.4691 0.3705 0.3557 0.1381 0.3194 0.3014 0.2813 0.2551 0.2505
0.2505 0.2414 0.2059 0.1986 0.1926 0.1707 0.1649 0.1666 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.79075131
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399845.66342355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88778838
PAW double counting = 62357.36567637 -60737.13512663
entropy T*S EENTRO = 0.00260694
eigenvalues EBANDS = -2648.86168197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87149063 eV
energy without entropy = -416.87409757 energy(sigma->0) = -416.87235961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12276
total energy-change (2. order) :-0.8844321E-01 (-0.5893728E-03)
number of electron 674.0000015 magnetization -0.0022573
augmentation part 200.1878532 magnetization -0.0055282
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.331544 electrons x Angstroem
Tr[quadrupol] -14401.991064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003216 eV
added-field ion interaction 11.942750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24138E-01 rms(broyden)= 0.24138E-01
rms(prec ) = 0.26952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
24.4227 8.5216 2.7896 2.7120 2.7120 1.8551 1.8551 1.4071 1.4071 1.0478
1.0478 0.9032 0.9032 0.6785 0.6785 0.7865 0.6380 0.6380 0.5944 0.5713
0.3567 0.3567 0.4474 0.3766 0.3438 0.1381 0.3159 0.3009 0.2781 0.2516
0.2516 0.2416 0.2474 0.2059 0.1986 0.1926 0.1707 0.1649 0.1666 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.59171503
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399839.56384967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79125546
PAW double counting = 62358.49000638 -60738.29256954
entropy T*S EENTRO = 0.00268010
eigenvalues EBANDS = -2654.72109014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95993385 eV
energy without entropy = -416.96261395 energy(sigma->0) = -416.96082722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11583
total energy-change (2. order) :-0.5923101E-01 (-0.2349342E-03)
number of electron 674.0000015 magnetization -0.0660759
augmentation part 200.1852284 magnetization -0.0475696
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.322762 electrons x Angstroem
Tr[quadrupol] -14401.877475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003048 eV
added-field ion interaction 11.626430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19620E-01 rms(broyden)= 0.19620E-01
rms(prec ) = 0.22952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
24.5253 9.2000 3.0741 3.0741 2.3897 1.8746 1.8746 1.5294 1.3708 1.0827
1.0827 0.9116 0.9116 0.8695 0.8695 0.6785 0.6785 0.6310 0.6310 0.5876
0.3567 0.3567 0.4671 0.3882 0.3632 0.1381 0.3249 0.3093 0.3004 0.2753
0.2511 0.2511 0.2414 0.2464 0.2059 0.1986 0.1926 0.1707 0.1649 0.1666
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27556290
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399837.65550424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73123156
PAW double counting = 62357.69659041 -60737.50430044
entropy T*S EENTRO = 0.00258665
eigenvalues EBANDS = -2656.30725024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01916486 eV
energy without entropy = -417.02175151 energy(sigma->0) = -417.02002708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11521
total energy-change (2. order) :-0.4368012E-01 (-0.1590026E-03)
number of electron 674.0000015 magnetization -0.0846610
augmentation part 200.1793613 magnetization -0.0520933
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.299934 electrons x Angstroem
Tr[quadrupol] -14401.989582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002632 eV
added-field ion interaction 10.804109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15445E-01 rms(broyden)= 0.15444E-01
rms(prec ) = 0.19226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
24.5830 9.9125 3.2765 3.2765 2.2459 2.2459 1.8529 1.8529 1.1623 1.0995
1.0995 0.9720 0.9720 0.9043 0.9043 0.6785 0.6785 0.6483 0.6483 0.5794
0.5794 0.3567 0.3567 0.4656 0.3740 0.3552 0.1381 0.3199 0.3048 0.2987
0.2739 0.2512 0.2512 0.2413 0.2453 0.2059 0.1986 0.1926 0.1707 0.1649
0.1666 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.45365823
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399841.20560684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69557642
PAW double counting = 62355.50785974 -60735.30623988
entropy T*S EENTRO = 0.00245117
eigenvalues EBANDS = -2651.95246235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06284498 eV
energy without entropy = -417.06529615 energy(sigma->0) = -417.06366203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10999
total energy-change (2. order) :-0.2571690E-01 (-0.6432659E-04)
number of electron 674.0000015 magnetization -0.0696363
augmentation part 200.1752340 magnetization -0.0336888
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.283548 electrons x Angstroem
Tr[quadrupol] -14402.107661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002352 eV
added-field ion interaction 10.213870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12192E-01 rms(broyden)= 0.12192E-01
rms(prec ) = 0.15094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
24.5935 10.4501 3.4177 3.4177 2.4635 2.4635 1.8368 1.8368 1.1390 1.1390
1.1919 0.9824 0.9824 0.9219 0.9219 0.6785 0.6785 0.6527 0.6527 0.6298
0.6298 0.3567 0.3567 0.4752 0.3904 0.3746 0.1381 0.3464 0.3214 0.3025
0.2951 0.2734 0.2512 0.2512 0.2414 0.2450 0.2059 0.1986 0.1926 0.1707
0.1649 0.1666 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86369840
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399844.62246187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67906398
PAW double counting = 62352.93324971 -60732.71015982
entropy T*S EENTRO = 0.00242160
eigenvalues EBANDS = -2647.97629240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08856188 eV
energy without entropy = -417.09098347 energy(sigma->0) = -417.08936907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.2587596E-01 (-0.5458104E-04)
number of electron 674.0000015 magnetization -0.0466853
augmentation part 200.1714960 magnetization -0.0160919
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.267399 electrons x Angstroem
Tr[quadrupol] -14402.278898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002092 eV
added-field ion interaction 10.429951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96844E-02 rms(broyden)= 0.96838E-02
rms(prec ) = 0.11544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
24.5693 10.7438 3.5528 3.5528 2.6030 2.6030 1.8425 1.8425 1.2686 1.1909
1.1909 1.0151 1.0151 0.8636 0.8636 0.6785 0.6785 0.7146 0.7146 0.6550
0.6550 0.5279 0.3567 0.3567 0.4556 0.3800 0.3591 0.1381 0.3262 0.3097
0.3018 0.2059 0.1986 0.1926 0.2841 0.2708 0.2512 0.2512 0.2413 0.2452
0.1707 0.1649 0.1666 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.08004059
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399848.45209297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66550814
PAW double counting = 62350.86538291 -60730.61917875
entropy T*S EENTRO = 0.00241919
eigenvalues EBANDS = -2644.39843549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11443784 eV
energy without entropy = -417.11685703 energy(sigma->0) = -417.11524424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.1573519E-01 (-0.2693879E-04)
number of electron 674.0000015 magnetization -0.0275549
augmentation part 200.1695313 magnetization -0.0048316
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.255491 electrons x Angstroem
Tr[quadrupol] -14402.411524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001910 eV
added-field ion interaction 10.727781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76905E-02 rms(broyden)= 0.76900E-02
rms(prec ) = 0.94889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
24.4933 11.0942 2.9920 2.6168 2.6168 1.8310 1.8310 1.3143 1.3143 1.0772
1.0772 0.8159 0.8159 0.6647 0.6647 0.6511 0.5615 0.5615 0.4835 0.3890
0.3890 0.4130 0.3703 0.3484 0.1682 0.1650 0.1666 0.1707 0.1857 0.1906
0.1957 0.3090 0.3090 0.2978 0.2755 0.2652 0.2503 0.2503 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.37805212
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399851.19346243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65922854
PAW double counting = 62349.68229290 -60729.41994545
entropy T*S EENTRO = 0.00243814
eigenvalues EBANDS = -2641.98069537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13017303 eV
energy without entropy = -417.13261117 energy(sigma->0) = -417.13098574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.8727789E-02 (-0.1417493E-04)
number of electron 674.0000015 magnetization -0.0188985
augmentation part 200.1695064 magnetization -0.0051338
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.251293 electrons x Angstroem
Tr[quadrupol] -14402.421860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001847 eV
added-field ion interaction 10.551526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60775E-02 rms(broyden)= 0.60772E-02
rms(prec ) = 0.87740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
24.4658 11.6209 3.0464 2.7068 2.7068 1.8268 1.8268 1.5325 1.5325 1.1411
1.1411 0.8087 0.8087 0.7102 0.7102 0.6585 0.6585 0.5284 0.5284 0.3835
0.3835 0.4589 0.3887 0.3671 0.3395 0.1649 0.1678 0.1666 0.1707 0.1917
0.1917 0.1949 0.3142 0.3032 0.2999 0.2736 0.2484 0.2484 0.2508 0.2449
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.20185907
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399851.67049104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65636476
PAW double counting = 62347.43709169 -60727.14748618
entropy T*S EENTRO = 0.00253558
eigenvalues EBANDS = -2641.36069324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13890082 eV
energy without entropy = -417.14143640 energy(sigma->0) = -417.13974601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9100
total energy-change (2. order) :-0.4310207E-02 (-0.8687725E-05)
number of electron 674.0000015 magnetization -0.0084261
augmentation part 200.1697679 magnetization 0.0000902
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.246791 electrons x Angstroem
Tr[quadrupol] -14402.492427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001782 eV
added-field ion interaction 11.098809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47735E-02 rms(broyden)= 0.47733E-02
rms(prec ) = 0.67582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
24.4330 11.9685 3.2614 2.7488 2.7488 1.8171 1.8171 1.7156 1.7156 1.1459
1.1459 0.8149 0.8149 0.7906 0.7906 0.6443 0.6443 0.5368 0.5368 0.3729
0.3729 0.4749 0.4448 0.3789 0.3578 0.1648 0.1707 0.1666 0.1674 0.1974
0.1974 0.1916 0.3317 0.3074 0.3074 0.2981 0.2727 0.2549 0.2549 0.2438
0.2438 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.74920796
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399852.70567614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65501694
PAW double counting = 62348.24833690 -60727.96580114
entropy T*S EENTRO = 0.00257068
eigenvalues EBANDS = -2640.86878476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14321103 eV
energy without entropy = -417.14578171 energy(sigma->0) = -417.14406792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8397
total energy-change (2. order) :-0.1994299E-02 (-0.5416034E-05)
number of electron 674.0000015 magnetization -0.0022521
augmentation part 200.1698270 magnetization 0.0022309
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.243397 electrons x Angstroem
Tr[quadrupol] -14402.410054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001733 eV
added-field ion interaction 8.767558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32722E-02 rms(broyden)= 0.32720E-02
rms(prec ) = 0.43919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
24.4030 12.0876 3.5155 2.6399 2.6399 2.0390 1.8168 1.8168 1.6892 1.1307
1.1307 0.9223 0.8424 0.8424 0.8231 0.5995 0.5995 0.5738 0.5738 0.5433
0.4709 0.3648 0.3648 0.4023 0.3768 0.3562 0.1648 0.1666 0.1673 0.1707
0.1916 0.1984 0.2009 0.3209 0.3209 0.3011 0.3011 0.2731 0.2540 0.2540
0.2440 0.2440 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.41800572
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399853.58697462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65521715
PAW double counting = 62348.76211063 -60728.48431310
entropy T*S EENTRO = 0.00256996
eigenvalues EBANDS = -2637.65373960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14520533 eV
energy without entropy = -417.14777529 energy(sigma->0) = -417.14606198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7267
total energy-change (2. order) :-0.5676543E-03 (-0.1933861E-05)
number of electron 674.0000015 magnetization -0.0022848
augmentation part 200.1701311 magnetization 0.0003547
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.241391 electrons x Angstroem
Tr[quadrupol] -14402.440073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001705 eV
added-field ion interaction 8.695306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20194E-02 rms(broyden)= 0.20192E-02
rms(prec ) = 0.25750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
24.4017 12.1486 3.6336 2.9010 2.3422 2.3422 1.8184 1.8184 1.3663 1.3663
1.1077 1.1077 0.8656 0.8656 0.7504 0.6326 0.6326 0.6590 0.6590 0.5425
0.5425 0.4661 0.3666 0.3666 0.3905 0.3689 0.3481 0.1648 0.1707 0.1673
0.1666 0.1915 0.1981 0.1981 0.3150 0.3060 0.3060 0.2943 0.2727 0.2542
0.2542 0.2436 0.2436 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.34578227
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399854.30898114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65567780
PAW double counting = 62348.86498482 -60728.58834860
entropy T*S EENTRO = 0.00256799
eigenvalues EBANDS = -2636.85937463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14577298 eV
energy without entropy = -417.14834097 energy(sigma->0) = -417.14662898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6423
total energy-change (2. order) :-0.1696394E-03 (-0.7315461E-06)
number of electron 674.0000015 magnetization -0.0062379
augmentation part 200.1702049 magnetization -0.0037067
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.240525 electrons x Angstroem
Tr[quadrupol] -14402.454961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction 8.664101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16119E-02 rms(broyden)= 0.16117E-02
rms(prec ) = 0.20648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
20.8896 10.8446 3.1167 2.3465 2.1388 1.6498 1.6498 1.9177 1.6247 1.0701
0.8248 0.8248 0.7295 0.7295 0.7698 0.6422 0.5898 0.5292 0.4463 0.4105
0.3945 0.3719 0.3719 0.1365 0.3372 0.1956 0.1904 0.1708 0.1645 0.1667
0.1674 0.3152 0.3016 0.2926 0.2870 0.2734 0.2522 0.2416 0.2484 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.31458967
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399854.64013837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65582203
PAW double counting = 62348.71825653 -60728.44025537
entropy T*S EENTRO = 0.00256442
eigenvalues EBANDS = -2636.49870006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14594262 eV
energy without entropy = -417.14850704 energy(sigma->0) = -417.14679743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) : 0.8458232E-04 (-0.6410105E-06)
number of electron 674.0000015 magnetization -0.0029339
augmentation part 200.1702799 magnetization 0.0005599
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.239241 electrons x Angstroem
Tr[quadrupol] -14402.515603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction 9.331666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94298E-03 rms(broyden)= 0.94267E-03
rms(prec ) = 0.10748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
20.9258 11.0842 3.2845 2.2674 2.2674 1.6853 1.6853 1.7131 1.7131 1.1684
0.8672 0.8437 0.8437 0.7549 0.7549 0.6755 0.5910 0.5287 0.5140 0.4629
0.3935 0.3935 0.3836 0.1365 0.3499 0.1955 0.1902 0.1708 0.1645 0.1667
0.1674 0.3272 0.3150 0.2986 0.2895 0.2735 0.2781 0.2525 0.2415 0.2483
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.98217267
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399855.19951991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65689279
PAW double counting = 62348.56999069 -60728.29096416
entropy T*S EENTRO = 0.00257922
eigenvalues EBANDS = -2636.60892786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14585804 eV
energy without entropy = -417.14843725 energy(sigma->0) = -417.14671778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.1775733E-03 (-0.3516748E-06)
number of electron 674.0000015 magnetization 0.0006187
augmentation part 200.1702024 magnetization 0.0031567
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.238759 electrons x Angstroem
Tr[quadrupol] -14402.558846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001668 eV
added-field ion interaction 10.025224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59038E-03 rms(broyden)= 0.58992E-03
rms(prec ) = 0.64938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
21.0582 11.2718 3.3910 2.4037 2.1769 1.6692 1.6692 1.7100 1.7100 1.4862
1.0206 0.7562 0.7562 0.8097 0.7780 0.7780 0.6080 0.5912 0.5237 0.5237
0.4259 0.1307 0.3859 0.3751 0.3751 0.3467 0.1944 0.1904 0.1706 0.1645
0.1667 0.1671 0.3177 0.3177 0.2969 0.2914 0.2732 0.2732 0.2526 0.2414
0.2484 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.67573758
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399855.38729295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65731288
PAW double counting = 62348.55553409 -60728.27537114
entropy T*S EENTRO = 0.00256887
eigenvalues EBANDS = -2637.11644345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14603561 eV
energy without entropy = -417.14860448 energy(sigma->0) = -417.14689190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5047
total energy-change (2. order) :-0.1646209E-03 (-0.3184430E-06)
number of electron 674.0000015 magnetization 0.0001976
augmentation part 200.1701205 magnetization 0.0017250
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.238265 electrons x Angstroem
Tr[quadrupol] -14402.602796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction 10.715360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42232E-03 rms(broyden)= 0.42170E-03
rms(prec ) = 0.47889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
21.1663 11.3840 3.4806 2.6260 2.0186 1.9740 1.9740 1.6037 1.6037 1.5435
1.0963 0.9581 0.7457 0.7457 0.7736 0.7736 0.6284 0.5998 0.5998 0.5853
0.1260 0.4159 0.4159 0.3828 0.3702 0.3702 0.1938 0.1903 0.1706 0.1645
0.1667 0.1670 0.3459 0.3164 0.3164 0.2969 0.2899 0.2737 0.2708 0.2526
0.2414 0.2484 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.36588038
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399855.60044232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65770705
PAW double counting = 62348.62075141 -60728.34016649
entropy T*S EENTRO = 0.00256919
eigenvalues EBANDS = -2637.59441798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14620023 eV
energy without entropy = -417.14876942 energy(sigma->0) = -417.14705663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4719
total energy-change (2. order) :-0.1821829E-03 (-0.2755857E-06)
number of electron 674.0000015 magnetization -0.0006806
augmentation part 200.1701193 magnetization 0.0007236
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.237849 electrons x Angstroem
Tr[quadrupol] -14402.643680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001655 eV
added-field ion interaction 11.406326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35171E-03 rms(broyden)= 0.35099E-03
rms(prec ) = 0.38357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
21.1640 11.4265 3.5536 2.7218 2.0636 2.0636 2.0120 1.5796 1.5796 1.6161
1.1979 1.0166 0.7451 0.7451 0.7622 0.7332 0.7332 0.6206 0.5937 0.5538
0.4830 0.4462 0.1294 0.3889 0.3732 0.3732 0.1906 0.1939 0.1706 0.1645
0.1668 0.1667 0.3550 0.3375 0.3198 0.3093 0.2968 0.2901 0.2742 0.2688
0.2414 0.2520 0.2484 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.05685232
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399855.73453025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65760211
PAW double counting = 62348.68588469 -60728.40550490
entropy T*S EENTRO = 0.00257158
eigenvalues EBANDS = -2638.15117649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14638241 eV
energy without entropy = -417.14895400 energy(sigma->0) = -417.14723961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.1310636E-03 (-0.1420887E-06)
number of electron 674.0000015 magnetization -0.0004889
augmentation part 200.1701464 magnetization 0.0009329
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.237625 electrons x Angstroem
Tr[quadrupol] -14402.680708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001652 eV
added-field ion interaction 12.104558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32698E-03 rms(broyden)= 0.32622E-03
rms(prec ) = 0.38627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
15.9778 11.2027 2.6867 2.6867 2.3494 2.2519 1.8922 1.3122 1.0966 1.0966
1.0234 1.0234 0.7549 0.7549 0.6718 0.5604 0.5508 0.5508 0.4798 0.1355
0.4104 0.1702 0.1645 0.1665 0.1665 0.1985 0.3805 0.3523 0.3523 0.3292
0.3150 0.3150 0.2980 0.2383 0.2449 0.2492 0.2600 0.2600 0.2833 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.75508685
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399855.77533778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65744075
PAW double counting = 62348.71647154 -60728.43633901
entropy T*S EENTRO = 0.00256935
eigenvalues EBANDS = -2638.80832371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14651348 eV
energy without entropy = -417.14908283 energy(sigma->0) = -417.14736993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3739
total energy-change (2. order) :-0.1263114E-03 (-0.1273314E-06)
number of electron 674.0000015 magnetization -0.0002698
augmentation part 200.1701548 magnetization 0.0009116
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.237446 electrons x Angstroem
Tr[quadrupol] -14402.717419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001649 eV
added-field ion interaction 12.803889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27815E-03 rms(broyden)= 0.27726E-03
rms(prec ) = 0.33399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
16.0036 11.2116 3.0969 2.6247 2.3970 2.3970 1.9096 1.3450 1.2459 1.0734
1.0734 1.0703 0.7757 0.7355 0.6799 0.6417 0.5851 0.5474 0.4938 0.1360
0.4314 0.1702 0.1645 0.1665 0.1665 0.1983 0.3928 0.3725 0.3538 0.3477
0.3250 0.3155 0.3155 0.2970 0.2382 0.2448 0.2492 0.2577 0.2577 0.2782
0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.45442012
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399855.82114691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65740171
PAW double counting = 62348.73846793 -60728.45848855
entropy T*S EENTRO = 0.00257021
eigenvalues EBANDS = -2639.46178282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14663979 eV
energy without entropy = -417.14921000 energy(sigma->0) = -417.14749653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.9048984E-04 (-0.9665784E-07)
number of electron 674.0000015 magnetization 0.0001486
augmentation part 200.1701482 magnetization 0.0011255
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.237112 electrons x Angstroem
Tr[quadrupol] -14402.791685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction 14.200827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24737E-03 rms(broyden)= 0.24637E-03
rms(prec ) = 0.30809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
16.0225 11.2160 3.7648 2.5132 2.5132 2.3892 1.8992 1.6047 1.2926 1.1008
1.1008 1.0495 0.8159 0.7293 0.7293 0.6783 0.5712 0.5172 0.5172 0.1368
0.4318 0.4318 0.1983 0.1644 0.1702 0.1666 0.1666 0.3894 0.3735 0.3539
0.3453 0.3204 0.3204 0.3168 0.2970 0.2382 0.2449 0.2492 0.2519 0.2594
0.2784 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.85136321
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399855.90232302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65741800
PAW double counting = 62348.74739566 -60728.46748362
entropy T*S EENTRO = 0.00256952
eigenvalues EBANDS = -2640.77758857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14673028 eV
energy without entropy = -417.14929980 energy(sigma->0) = -417.14758679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3929
total energy-change (2. order) :-0.8200670E-04 (-0.1259054E-06)
number of electron 674.0000015 magnetization -0.0011857
augmentation part 200.1701337 magnetization -0.0005264
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.236808 electrons x Angstroem
Tr[quadrupol] -14402.865897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001641 eV
added-field ion interaction 15.595681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16443E-03 rms(broyden)= 0.16291E-03
rms(prec ) = 0.18971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
16.1707 11.1888 4.2823 2.6111 2.6111 2.3841 1.9532 1.8976 1.2938 1.0150
1.0150 1.0504 1.0504 0.8422 0.7348 0.6450 0.6450 0.6118 0.5366 0.5366
0.1367 0.4352 0.1702 0.1644 0.1666 0.1666 0.1977 0.3927 0.3799 0.3515
0.3515 0.3486 0.3189 0.3091 0.3091 0.2361 0.2448 0.2491 0.2500 0.2592
0.2786 0.2717 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.24622177
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399855.99357692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65753881
PAW double counting = 62348.74825778 -60728.46833804
entropy T*S EENTRO = 0.00257072
eigenvalues EBANDS = -2642.08140493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14681229 eV
energy without entropy = -417.14938300 energy(sigma->0) = -417.14766919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3364
total energy-change (2. order) :-0.8980258E-04 (-0.6432165E-07)
number of electron 674.0000015 magnetization -0.0011158
augmentation part 200.1701508 magnetization -0.0003182
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.236653 electrons x Angstroem
Tr[quadrupol] -14402.938254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction 16.997628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14708E-03 rms(broyden)= 0.14538E-03
rms(prec ) = 0.15236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
16.2054 11.1910 4.8642 2.9303 2.4893 2.2405 2.0419 1.8990 1.3536 1.0570
1.0570 1.2167 1.0853 0.8253 0.7436 0.6723 0.6723 0.6024 0.5291 0.5236
0.5236 0.1259 0.4184 0.1974 0.1703 0.1645 0.1665 0.1665 0.3944 0.3798
0.3506 0.3506 0.3485 0.2351 0.2592 0.2448 0.2479 0.2501 0.2722 0.2778
0.3189 0.3084 0.2994 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.64817022
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399856.03383532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65750101
PAW double counting = 62348.71094072 -60728.43103597
entropy T*S EENTRO = 0.00257185
eigenvalues EBANDS = -2643.44313312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14690209 eV
energy without entropy = -417.14947393 energy(sigma->0) = -417.14775937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2870
total energy-change (2. order) :-0.5325492E-04 (-0.2846672E-07)
number of electron 674.0000015 magnetization 0.0016260
augmentation part 200.1701636 magnetization 0.0022718
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.236977 electrons x Angstroem
Tr[quadrupol] -14402.544118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001643 eV
added-field ion interaction 9.243346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37196E-03 rms(broyden)= 0.37127E-03
rms(prec ) = 0.53279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
11.3858 4.9579 3.6095 2.7466 2.5106 1.9713 1.8019 1.6963 1.4811 1.0951
1.0520 1.0520 0.8153 0.6998 0.6998 0.6346 0.6346 0.0381 0.5207 0.5207
0.4591 0.4046 0.4046 0.1835 0.1700 0.1661 0.1668 0.3753 0.3505 0.3367
0.3222 0.3222 0.3036 0.2944 0.2761 0.2725 0.2374 0.2501 0.2484 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89388384
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399856.05425688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65752445
PAW double counting = 62348.70340425 -60728.42355718
entropy T*S EENTRO = 0.00257172
eigenvalues EBANDS = -2635.66844407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14695534 eV
energy without entropy = -417.14952706 energy(sigma->0) = -417.14781258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2498
total energy-change (2. order) : 0.9081297E-05 (-0.7225627E-08)
number of electron 674.0000015 magnetization 0.0016260
augmentation part 200.1701636 magnetization 0.0022718
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.237055 electrons x Angstroem
Tr[quadrupol] -14402.328656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001644 eV
added-field ion interaction 5.002672 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65320891
Ewald energy TEWEN = 350033.79128521
-Hartree energ DENC = -399856.05717645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65766328
PAW double counting = 62348.73207957 -60728.45219728
entropy T*S EENTRO = 0.00257034
eigenvalues EBANDS = -2631.42501317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14694626 eV
energy without entropy = -417.14951660 energy(sigma->0) = -417.14780304
--------------------------------------------------------------------------------------------------------
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 -74.0153 2 -74.0140 3 -74.0160 4 -74.0123 5 -74.0107
6 -73.9948 7 -74.0128 8 -74.0104 9 -73.9960 10 -74.0112
11 -74.0131 12 -74.0120 13 -73.9955 14 -74.0100 15 -74.0104
16 -73.9954 17 -74.5177 18 -74.5103 19 -74.5177 20 -74.5009
21 -74.5160 22 -74.5018 23 -74.5117 24 -74.4814 25 -74.5169
26 -74.5193 27 -74.5032 28 -74.4886 29 -74.5319 30 -74.5268
31 -74.4844 32 -74.5277 33 -74.4813 34 -74.4729 35 -74.4943
36 -74.4853 37 -74.4830 38 -74.4883 39 -74.4890 40 -74.4829
41 -74.4833 42 -74.4923 43 -74.4895 44 -74.4885 45 -74.4869
46 -74.4924 47 -74.4890 48 -74.4807 49 -74.0273 50 -73.9589
51 -74.2964 52 -73.9665 53 -73.9613 54 -73.9808 55 -73.9556
56 -73.9962 57 -73.9599 58 -73.9610 59 -73.9766 60 -73.9904
61 -73.9899 62 -73.9745 63 -73.9970 64 -73.9894 65 -41.5443
66 -41.3258 67 -40.0602 68 -40.8084 69 -78.2160 70 -77.3449
71 -75.7658 72 -75.9849 73 -94.1374
E-fermi : -0.3210 XC(G=0): -5.1466 alpha+bet : -5.3764
Fermi energy: -0.3209642315
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2486 1.00000
2 -22.5748 1.00000
3 -21.6772 1.00000
4 -20.4903 1.00000
5 -10.4216 1.00000
6 -10.2044 1.00000
7 -9.9475 1.00000
8 -9.6883 1.00000
9 -8.5973 1.00000
10 -8.1186 1.00000
11 -8.1133 1.00000
12 -8.1116 1.00000
13 -8.1075 1.00000
14 -8.1014 1.00000
15 -8.1000 1.00000
16 -7.8126 1.00000
17 -7.4682 1.00000
18 -7.4156 1.00000
19 -7.2094 1.00000
20 -7.1776 1.00000
21 -7.1735 1.00000
22 -7.1244 1.00000
23 -7.0343 1.00000
24 -7.0323 1.00000
25 -7.0314 1.00000
26 -7.0268 1.00000
27 -7.0249 1.00000
28 -7.0230 1.00000
29 -7.0217 1.00000
30 -7.0196 1.00000
31 -6.8678 1.00000
32 -6.5726 1.00000
33 -6.5689 1.00000
34 -6.5630 1.00000
35 -6.2867 1.00000
36 -6.2793 1.00000
37 -6.2785 1.00000
38 -6.2708 1.00000
39 -6.2675 1.00000
40 -6.2651 1.00000
41 -6.2632 1.00000
42 -6.2602 1.00000
43 -6.2588 1.00000
44 -6.2579 1.00000
45 -6.2578 1.00000
46 -6.2554 1.00000
47 -6.2550 1.00000
48 -6.2525 1.00000
49 -6.2495 1.00000
50 -6.1955 1.00000
51 -6.1716 1.00000
52 -6.1693 1.00000
53 -6.1552 1.00000
54 -6.1238 1.00000
55 -6.1133 1.00000
56 -6.1084 1.00000
57 -6.1052 1.00000
58 -6.1022 1.00000
59 -6.0956 1.00000
60 -6.0308 1.00000
61 -5.9331 1.00000
62 -5.9104 1.00000
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spin component 2
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337 -0.4831 1.00002
338 -0.4798 1.00003
339 -0.4774 1.00004
340 -0.4542 1.00054
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345 -0.2103 -0.00378
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380 2.5245 0.00000
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382 2.6337 0.00000
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384 2.9655 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.744 0.000 -0.001 -0.012 0.000 -6.839 0.000 -0.001
0.000 -6.631 -0.000 0.001 -0.012 0.000 -6.729 -0.000
-0.001 -0.000 -6.621 0.000 0.001 -0.001 -0.000 -6.720
-0.012 0.001 0.000 -6.632 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.744 0.000 -0.012 0.001
-6.839 0.000 -0.001 -0.012 0.000 -6.919 0.000 -0.001
0.000 -6.729 -0.000 0.001 -0.012 0.000 -6.812 -0.000
-0.001 -0.000 -6.720 0.000 0.001 -0.001 -0.000 -6.803
-0.012 0.001 0.000 -6.731 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.839 0.000 -0.012 0.001
-0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051
-0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000
0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000
-0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000
-0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004
0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, 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) -37.67611
E6 (eV) : -19.9063
E8 (eV) : -17.7698
% 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 385617.29179384836.71508************ -210.59109 356.53177 161.34932
Hartree395750.66247395149.33480************ -79.08213 231.84025 189.50302
E(xc) -2991.82592 -2992.58451 -3011.14479 -0.52408 0.46532 -0.17556
Local ************************799289.24146 260.95164 -580.01323 -362.03864
n-local 312.21050 311.04584 249.54116 -0.58483 0.78663 -0.98325
augment 3336.25080 3337.46854 3448.93222 1.35816 -0.91204 0.67156
Kinetic 9859.30105 9866.14976 10170.53161 28.27694 -8.11752 12.25573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64581 -39.58097 -26.56951 -0.00052 -0.01909 -0.03439
-------------------------------------------------------------------------------------
Total -62.25184 -62.05218 9.71810 -0.19591 0.56210 0.54778
in kB -32.25000 -32.14656 5.03453 -0.10149 0.29120 0.28378
external pressure = -19.79 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 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
11.086899990 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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-.788E+00 -.311E+02 -.262E+04 0.815E+00 0.311E+02 0.262E+04 -.251E-01 0.284E-01 0.949E+00 0.411E-03 -.937E-04 0.547E-02
-.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.118E-02 0.976E+00 0.645E-03 0.327E-03 0.552E-02
-.439E+02 0.918E+02 -.267E+03 0.477E+02 -.992E+02 0.266E+03 -.362E+01 0.717E+01 0.185E+01 -.570E-04 0.271E-04 -.415E-03
-.446E+02 -.646E+02 -.243E+03 0.484E+02 0.706E+02 0.238E+03 -.353E+01 -.557E+01 0.475E+01 -.575E-04 -.166E-04 -.387E-03
-.356E+02 0.814E+00 -.314E+03 0.421E+02 -.420E+00 0.316E+03 -.681E+01 -.393E+00 -.193E+01 -.895E-04 -.606E-05 -.468E-03
0.560E+02 -.768E+02 -.326E+03 -.599E+02 0.839E+02 0.328E+03 0.384E+01 -.712E+01 -.169E+01 0.424E-04 -.842E-04 -.487E-03
0.938E+01 0.324E+02 -.166E+04 -.379E+02 -.259E+02 0.169E+04 0.279E+02 -.662E+01 -.270E+02 -.269E-03 -.661E-05 -.274E-02
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.567E+01 -.243E-04 0.350E-04 -.303E-02
-.330E+03 0.394E+02 -.145E+04 0.380E+03 -.442E+02 0.144E+04 -.494E+02 0.541E+01 0.546E+01 -.222E-03 -.413E-04 -.291E-02
0.139E+03 -.236E+03 -.144E+04 -.163E+03 0.276E+03 0.146E+04 0.233E+02 -.383E+02 -.228E+02 -.514E-04 -.161E-03 -.302E-02
0.959E+02 0.147E+03 -.145E+04 -.102E+03 -.157E+03 0.146E+04 0.536E+01 0.826E+01 -.213E+01 -.121E-03 0.103E-04 -.288E-02
-----------------------------------------------------------------------------------------------
-.134E+02 -.259E+00 0.374E+02 -.213E-12 0.824E-12 -.182E-11 0.134E+02 0.260E+00 -.381E+02 -.833E-03 -.225E-03 0.683E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08702 6.40113 29.05103 -0.007514 0.007179 -0.218776
9.70118 8.80148 29.05102 -0.001738 -0.003432 -0.220918
8.31535 6.40113 29.05106 0.004712 0.006977 -0.216375
6.92946 8.80150 29.05088 -0.002104 0.003936 -0.251297
12.47282 4.00069 29.05097 -0.012684 -0.004036 -0.213873
11.08687 1.60025 29.05082 -0.025807 -0.008377 -0.253843
9.70117 4.00072 29.05087 -0.002781 -0.001553 -0.249551
2.77181 1.60029 29.05097 -0.011085 -0.001845 -0.216153
15.24463 8.80165 29.05089 -0.002910 0.026025 -0.245629
13.85876 6.40123 29.05099 -0.005480 0.018319 -0.214890
12.47292 8.80151 29.05087 -0.000043 0.005016 -0.247558
5.54362 6.40120 29.05104 0.001494 0.015451 -0.212686
8.31546 1.60027 29.05085 0.019756 -0.008499 -0.251665
6.92956 4.00071 29.05103 0.011983 -0.001126 -0.213756
5.54369 1.60028 29.05099 0.010099 -0.007454 -0.214419
4.15774 4.00073 29.05086 -0.002682 0.002425 -0.235339
12.47279 7.20103 2.26445 -0.007663 -0.028260 0.197141
11.08708 4.80090 2.26441 0.015684 0.009983 0.189987
9.70114 7.20113 2.26473 0.002616 -0.010341 0.246942
2.77216 4.80050 2.26521 0.052933 -0.049362 0.327845
11.08687 9.60153 2.26441 -0.019965 -0.007918 0.191626
4.15754 2.40079 2.26508 -0.023165 0.052999 0.306865
2.77195 0.00003 2.26435 0.021620 -0.000272 0.179024
1.38650 2.40069 2.26479 0.093965 0.044857 0.259993
8.31532 4.80095 2.26437 0.008248 0.016847 0.178384
6.92953 7.20116 2.26439 0.017478 -0.003862 0.184327
5.54314 4.80057 2.26499 -0.060494 -0.037253 0.281487
4.15767 7.20068 2.26462 -0.002281 -0.083792 0.221222
9.70125 2.40019 2.26438 0.023305 -0.033641 0.185645
8.31541 0.00014 2.26440 0.019251 0.013088 0.187056
6.92900 2.40058 2.26458 -0.068629 0.023773 0.214980
11.08693 0.00015 2.26434 -0.003288 0.016843 0.173307
5.53382 3.19807 4.53529 -0.001386 0.005520 0.006674
4.15985 5.58851 4.54112 0.001667 -0.004715 0.015497
2.78488 3.20188 4.54949 0.002895 0.002772 0.010077
12.47341 5.59683 4.52296 0.004564 -0.004942 0.027394
6.93556 0.79632 4.51635 -0.001105 0.006367 0.030745
11.09135 7.99604 4.52067 0.006278 0.006884 0.020911
4.15903 0.79090 4.52043 0.001181 0.011110 0.030063
13.86395 7.99713 4.51546 0.001871 -0.000051 0.031293
9.70270 5.59328 4.52413 0.001541 -0.009089 0.019341
8.32196 3.18917 4.51016 -0.004662 -0.001678 0.030600
6.93406 5.60024 4.51682 -0.006777 -0.009294 0.027882
11.09199 3.19310 4.51611 -0.000788 -0.002730 0.033079
8.31590 7.99584 4.52208 -0.007792 0.006555 0.021705
1.38589 0.79728 4.51563 -0.001391 0.005209 0.027550
5.54208 8.00001 4.51320 -0.003654 -0.000916 0.033281
9.70369 0.79449 4.52694 0.001992 0.005698 0.022101
6.95755 3.98595 6.78129 -0.009986 0.015470 0.044952
5.55672 1.56496 6.81329 -0.008600 0.018205 0.002407
4.15958 3.98153 6.88534 0.009020 -0.004785 -0.146412
8.32302 1.58477 6.83375 0.001454 0.005068 -0.010702
5.55924 6.40895 6.81138 -0.004994 -0.027412 0.011666
15.24839 8.79103 6.82703 0.003681 0.008432 -0.021637
13.85119 6.40501 6.81995 0.007648 -0.013937 -0.009404
12.47884 8.78771 6.82424 -0.003883 -0.000775 -0.022932
2.76612 1.56611 6.81598 0.009974 0.017554 -0.001679
12.45448 3.99079 6.82011 0.018645 -0.002017 -0.010140
11.08935 1.58741 6.82657 -0.008023 -0.004760 -0.015597
9.70864 3.98794 6.82888 -0.009325 0.003490 -0.017012
9.70534 8.78235 6.82540 -0.004653 0.001100 -0.020872
8.32350 6.39103 6.83731 -0.008112 -0.009743 0.003677
6.93292 8.78819 6.82357 0.001803 -0.002338 -0.023532
11.08701 6.39080 6.82794 -0.001599 -0.000815 -0.021144
7.21944 3.38709 9.60924 0.166690 -0.231477 -0.024765
7.21537 4.88922 9.25371 0.262233 0.397657 -0.560847
5.18410 4.14035 9.39162 -0.358192 0.002445 -0.136351
3.78669 4.90694 9.32068 -0.015911 -0.004126 0.040789
6.77900 4.23242 9.83665 -0.676335 -0.087765 -1.992002
4.21655 4.05197 9.11656 0.039626 -0.000049 0.121619
8.47169 4.46324 11.73258 1.132050 0.630735 0.082438
6.43992 5.70271 12.50993 -0.106289 1.577612 -0.024098
7.04689 4.56037 11.89779 -0.474189 -2.277163 2.514282
-----------------------------------------------------------------------------------
total drift: 0.000133 0.000359 0.003677
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8230559473 eV
energy without entropy= -454.8256262856 energy(sigma->0) = -454.82391273
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
16 0.377 0.217 7.204 7.799
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.199 7.839
21 0.367 0.277 7.199 7.843
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.203 7.845
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.271 7.198 7.835
42 0.366 0.273 7.199 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.617 0.353 2.119
66 1.151 0.638 0.353 2.142
67 1.130 0.703 0.330 2.163
68 1.166 0.622 0.349 2.137
69 0.148 0.644 0.000 0.793
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.782
72 0.155 0.626 0.000 0.781
73 0.524 0.697 0.124 1.345
--------------------------------------------------
tot 29.45 21.54 462.37 513.37
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 0.000 0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 0.000 0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 0.000 0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 0.000 0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 -0.000 0.000 0.000
39 0.000 0.000 0.000 0.000
40 0.000 0.000 0.000 0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 0.000 0.000 0.000 0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 0.000 0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 -0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5992.296
User time (sec): 4580.037
System time (sec): 1412.259
Elapsed time (sec): 5995.409
Maximum memory used (kb): 218332.
Average memory used (kb): N/A
Minor page faults: 594162
Major page faults: 6
Voluntary context switches: 3215