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 2023.09.11 08:01:34
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 = 0.015
SYSTEM = No title
PREC = Normal
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 = 100
ALGO = Fast (Davidson and RMM-DIIS)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.672 0.669 0.009- 10 2.77 11 2.77 2 2.77 5 2.77 3 2.77 7 2.78 19 2.79 18 2.79
17 2.81
2 0.422 0.919 0.009- 8 2.77 4 2.77 1 2.77 15 2.77 11 2.77 3 2.78 19 2.79 23 2.80
21 2.82
3 0.422 0.669 0.009- 12 2.77 14 2.77 7 2.77 1 2.77 2 2.78 4 2.78 26 2.79 19 2.79
25 2.83
4 0.171 0.920 0.008- 8 2.76 6 2.76 2 2.77 9 2.77 3 2.78 12 2.78 32 2.81 26 2.81
23 2.82
5 0.922 0.419 0.009- 10 2.77 6 2.77 1 2.77 8 2.77 16 2.77 7 2.78 24 2.79 18 2.79
20 2.81
6 0.922 0.169 0.008- 4 2.76 8 2.76 9 2.77 5 2.77 7 2.78 13 2.78 32 2.79 24 2.81
29 2.83
7 0.672 0.419 0.009- 13 2.77 14 2.77 3 2.77 5 2.78 6 2.78 1 2.78 18 2.79 29 2.79
25 2.82
8 0.172 0.169 0.009- 4 2.76 6 2.76 2 2.77 5 2.77 15 2.78 16 2.78 23 2.79 24 2.80
22 2.85
9 0.922 0.919 0.009- 6 2.77 11 2.77 13 2.77 4 2.77 10 2.77 12 2.77 28 2.80 32 2.80
30 2.82
10 0.922 0.669 0.009- 12 2.77 1 2.77 5 2.77 11 2.77 9 2.77 16 2.78 20 2.79 28 2.80
17 2.80
11 0.672 0.919 0.009- 13 2.77 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 17 2.79 21 2.80
30 2.81
12 0.172 0.669 0.009- 10 2.77 16 2.77 3 2.77 14 2.77 9 2.77 4 2.78 26 2.78 28 2.79
27 2.83
13 0.672 0.169 0.010- 11 2.77 7 2.77 15 2.77 14 2.77 9 2.77 6 2.78 30 2.78 29 2.78
31 2.84
14 0.422 0.419 0.011- 15 2.77 16 2.77 13 2.77 7 2.77 12 2.77 3 2.77 25 2.79 27 2.80
31 2.81
15 0.422 0.169 0.010- 16 2.77 14 2.77 13 2.77 2 2.77 11 2.77 21 2.78 8 2.78 22 2.79
31 2.84
16 0.172 0.419 0.010- 15 2.77 14 2.77 12 2.77 5 2.77 10 2.78 20 2.78 8 2.78 22 2.78
27 2.82
17 0.755 0.753 0.088- 36 2.76 38 2.77 28 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
40 2.77 11 2.79 10 2.80 1 2.81
18 0.755 0.503 0.088- 44 2.76 41 2.77 19 2.77 17 2.77 29 2.77 24 2.77 36 2.77 20 2.77
25 2.78 7 2.79 1 2.79 5 2.79
19 0.505 0.753 0.087- 41 2.76 45 2.77 26 2.77 18 2.77 21 2.77 17 2.77 23 2.78 25 2.78
38 2.78 2 2.79 1 2.79 3 2.79
20 0.005 0.503 0.088- 36 2.76 35 2.77 28 2.77 34 2.77 24 2.77 22 2.77 17 2.77 18 2.77
16 2.78 27 2.78 10 2.79 5 2.81
21 0.505 0.003 0.088- 38 2.75 30 2.76 39 2.77 17 2.77 23 2.77 22 2.77 19 2.77 15 2.78
31 2.78 37 2.79 11 2.80 2 2.82
22 0.256 0.254 0.089- 39 2.74 35 2.74 27 2.76 31 2.76 20 2.77 21 2.77 23 2.78 24 2.78
16 2.78 15 2.79 8 2.85 33 2.85
23 0.255 0.004 0.088- 45 2.75 24 2.76 46 2.77 32 2.77 21 2.77 19 2.78 22 2.78 26 2.78
8 2.79 39 2.79 2 2.80 4 2.82
24 0.006 0.253 0.088- 46 2.76 44 2.76 23 2.76 32 2.77 20 2.77 18 2.77 22 2.78 35 2.79
5 2.79 29 2.79 8 2.80 6 2.81
25 0.505 0.503 0.089- 41 2.75 31 2.75 27 2.76 29 2.76 43 2.77 26 2.77 18 2.78 19 2.78
14 2.79 42 2.79 7 2.82 3 2.83
26 0.255 0.753 0.088- 47 2.77 19 2.77 27 2.77 45 2.77 25 2.77 28 2.77 32 2.78 23 2.78
12 2.78 3 2.79 43 2.81 4 2.81
27 0.256 0.503 0.090- 34 2.74 31 2.75 22 2.76 25 2.76 43 2.76 26 2.77 20 2.78 28 2.78
33 2.80 14 2.80 16 2.82 12 2.83
28 0.005 0.753 0.088- 47 2.77 20 2.77 34 2.77 17 2.77 40 2.77 26 2.77 30 2.78 32 2.78
27 2.78 12 2.79 10 2.80 9 2.80
29 0.754 0.254 0.088- 48 2.75 44 2.75 25 2.76 31 2.76 30 2.77 18 2.77 32 2.78 13 2.78
24 2.79 7 2.79 6 2.83 42 2.83
30 0.755 0.003 0.089- 40 2.75 48 2.76 21 2.76 29 2.77 17 2.77 28 2.78 37 2.78 31 2.78
13 2.78 32 2.78 11 2.81 9 2.82
31 0.504 0.255 0.091- 37 2.73 27 2.75 25 2.75 22 2.76 29 2.76 42 2.78 30 2.78 21 2.78
33 2.79 14 2.81 13 2.84 15 2.84
32 0.005 0.004 0.088- 47 2.75 24 2.77 23 2.77 46 2.78 29 2.78 26 2.78 28 2.78 30 2.78
48 2.79 6 2.79 9 2.80 4 2.81
33 0.340 0.340 0.170- 42 2.74 43 2.75 51 2.76 50 2.76 34 2.78 37 2.78 39 2.78 35 2.79
31 2.79 27 2.80 49 2.84 22 2.85
34 0.087 0.588 0.166- 27 2.74 36 2.76 35 2.76 40 2.77 20 2.77 28 2.77 33 2.78 53 2.79
43 2.79 47 2.79 55 2.80 51 2.81
35 0.090 0.337 0.166- 22 2.74 39 2.75 46 2.76 34 2.76 20 2.77 36 2.77 44 2.78 33 2.79
24 2.79 57 2.80 58 2.80 51 2.81
36 0.839 0.586 0.165- 20 2.76 34 2.76 17 2.76 41 2.76 44 2.77 35 2.77 18 2.77 40 2.78
38 2.79 58 2.80 64 2.80 55 2.82
37 0.588 0.088 0.167- 31 2.73 39 2.76 48 2.76 38 2.77 40 2.77 42 2.78 33 2.78 56 2.78
30 2.78 21 2.79 50 2.82 52 2.82
38 0.588 0.838 0.166- 21 2.75 17 2.77 41 2.77 45 2.77 37 2.77 39 2.78 40 2.78 19 2.78
64 2.79 36 2.79 61 2.80 56 2.83
39 0.338 0.090 0.166- 22 2.74 35 2.75 37 2.76 21 2.77 38 2.78 33 2.78 46 2.78 45 2.79
61 2.79 23 2.79 57 2.81 50 2.83
40 0.838 0.838 0.166- 30 2.75 34 2.77 37 2.77 47 2.77 28 2.77 17 2.77 48 2.78 38 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.589 0.588 0.165- 25 2.75 19 2.76 36 2.76 18 2.77 38 2.77 43 2.78 42 2.78 44 2.78
45 2.78 62 2.78 60 2.79 64 2.81
42 0.587 0.339 0.169- 33 2.74 60 2.74 43 2.75 48 2.77 37 2.78 31 2.78 41 2.78 52 2.78
44 2.79 25 2.79 29 2.83 49 2.89
43 0.339 0.588 0.167- 33 2.75 42 2.75 27 2.76 62 2.77 25 2.77 53 2.78 41 2.78 45 2.78
47 2.79 34 2.79 26 2.81 49 2.92
44 0.839 0.337 0.165- 29 2.75 46 2.75 24 2.76 18 2.76 48 2.76 36 2.77 41 2.78 35 2.78
42 2.79 60 2.79 59 2.81 58 2.82
45 0.338 0.839 0.165- 23 2.75 62 2.75 19 2.77 47 2.77 38 2.77 46 2.77 26 2.77 43 2.78
41 2.78 39 2.79 63 2.82 61 2.83
46 0.088 0.089 0.165- 44 2.75 24 2.76 35 2.76 23 2.77 45 2.77 47 2.77 32 2.78 39 2.78
48 2.79 63 2.79 59 2.81 57 2.82
47 0.088 0.839 0.165- 32 2.75 28 2.77 45 2.77 26 2.77 46 2.77 53 2.77 40 2.77 48 2.77
43 2.79 34 2.79 63 2.82 54 2.83
48 0.837 0.089 0.166- 29 2.75 44 2.76 37 2.76 30 2.76 47 2.77 42 2.77 40 2.78 46 2.79
32 2.79 54 2.80 59 2.81 52 2.83
49 0.419 0.422 0.251- 65 2.29 50 2.78 51 2.78 52 2.80 53 2.82 33 2.84 60 2.84 62 2.86
42 2.89 43 2.92
50 0.422 0.171 0.247- 61 2.73 56 2.76 33 2.76 57 2.77 49 2.78 52 2.79 51 2.81 37 2.82
39 2.83
51 0.168 0.423 0.246- 58 2.73 55 2.76 33 2.76 57 2.76 49 2.78 53 2.81 50 2.81 34 2.81
35 2.81
52 0.673 0.171 0.247- 54 2.74 56 2.76 59 2.77 42 2.78 50 2.79 60 2.80 49 2.80 37 2.82
48 2.83
53 0.167 0.677 0.244- 54 2.74 55 2.75 63 2.76 47 2.77 43 2.78 34 2.79 51 2.81 49 2.82
62 2.83
54 0.919 0.924 0.245- 52 2.74 53 2.74 56 2.76 59 2.76 63 2.78 55 2.78 48 2.80 40 2.81
47 2.83
55 0.920 0.673 0.245- 64 2.75 53 2.75 51 2.76 56 2.77 58 2.78 54 2.78 40 2.79 34 2.80
36 2.82
56 0.671 0.923 0.245- 54 2.76 52 2.76 50 2.76 61 2.76 64 2.77 55 2.77 37 2.78 40 2.81
38 2.83
57 0.171 0.172 0.245- 63 2.75 58 2.76 51 2.76 61 2.76 59 2.77 50 2.77 35 2.80 39 2.81
46 2.82
58 0.922 0.421 0.245- 51 2.73 60 2.74 57 2.76 59 2.77 55 2.78 64 2.78 36 2.80 35 2.80
44 2.82
59 0.922 0.172 0.245- 63 2.75 60 2.75 54 2.76 57 2.77 58 2.77 52 2.77 46 2.81 44 2.81
48 2.81
60 0.675 0.422 0.244- 58 2.74 42 2.74 59 2.75 64 2.77 44 2.79 41 2.79 52 2.80 62 2.83
49 2.84
61 0.422 0.924 0.245- 50 2.73 62 2.73 56 2.76 57 2.76 64 2.78 39 2.79 63 2.79 38 2.80
45 2.83
62 0.421 0.678 0.243- 61 2.73 45 2.75 63 2.76 64 2.76 43 2.77 41 2.78 53 2.83 60 2.83
49 2.86
63 0.170 0.925 0.245- 59 2.75 57 2.75 62 2.76 53 2.76 54 2.78 46 2.79 61 2.79 47 2.82
45 2.82
64 0.672 0.673 0.244- 55 2.75 62 2.76 60 2.77 56 2.77 58 2.78 61 2.78 38 2.79 36 2.80
41 2.81
65 0.429 0.474 0.327- 69 1.44 70 1.60 68 1.63 49 2.29
66 0.294 0.432 0.377- 68 1.01
67 0.597 0.271 0.333- 70 1.01
68 0.290 0.507 0.356- 66 1.01 65 1.63
69 0.433 0.602 0.333- 65 1.44
70 0.554 0.352 0.355- 67 1.01 65 1.60
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 : 3092.6657
direct lattice vectors reciprocal lattice vectors
11.086898000 0.000000000 0.000000000 0.090196555 -0.052074997 0.000000000
5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 0.034420548
position of ions in fractional coordinates (direct lattice)
0.671799640 0.669349370 0.008783360
0.421681380 0.919399690 0.008652350
0.421667840 0.669037460 0.008848570
0.171457300 0.920033230 0.008068440
0.921896390 0.419257880 0.008866090
0.922488070 0.168893440 0.008397280
0.671739380 0.418947250 0.009369440
0.171682860 0.168818410 0.008590750
0.921738350 0.919388580 0.008920480
0.921809870 0.669289780 0.009125910
0.671846190 0.919323760 0.009287070
0.171747030 0.669086550 0.009316760
0.671651320 0.169204140 0.010063810
0.421727150 0.418985230 0.010535180
0.421697590 0.169476450 0.010152600
0.172201860 0.418985650 0.010069180
0.755163900 0.753241390 0.088179610
0.755058270 0.503199810 0.087643210
0.504952270 0.753283760 0.087458250
0.005265540 0.503364680 0.088105740
0.505306020 0.003260910 0.088312650
0.256043820 0.254294940 0.088977270
0.254945330 0.003989940 0.087723520
0.005613370 0.253411980 0.087641490
0.504897150 0.502650510 0.089264750
0.255378220 0.752843850 0.087530140
0.256251350 0.502677680 0.089912860
0.005005060 0.753179420 0.087927340
0.753843050 0.253712760 0.088395290
0.754551510 0.003472000 0.088543490
0.504438930 0.254640060 0.090612380
0.005205580 0.003895820 0.087610600
0.339579370 0.339572640 0.169693280
0.087183140 0.587657230 0.165970710
0.089779050 0.337169370 0.165839500
0.839234950 0.586364420 0.165483560
0.588378130 0.087690520 0.166880050
0.587731820 0.838271690 0.165626060
0.338498200 0.089720300 0.165924600
0.838433800 0.837689960 0.165928160
0.588939640 0.588199990 0.165409310
0.586729710 0.338868030 0.168759990
0.338841840 0.587544840 0.167187800
0.839132090 0.336653470 0.165029180
0.337662390 0.838903060 0.164970460
0.088155170 0.088910960 0.165477110
0.087785730 0.839169520 0.165096930
0.836958330 0.088827230 0.165792190
0.418984340 0.422198660 0.251458880
0.421652760 0.170702170 0.246759310
0.167916300 0.423175450 0.245950770
0.672742460 0.170948420 0.246731440
0.166681390 0.676807410 0.243946630
0.919498950 0.923883960 0.245147670
0.920447270 0.672707680 0.245140040
0.671273670 0.923058850 0.245484590
0.171083630 0.172394860 0.245364100
0.922185540 0.421354900 0.244744160
0.921814550 0.172035170 0.245082270
0.674880200 0.422030760 0.244173020
0.421554690 0.924417770 0.244783210
0.420801550 0.678319410 0.243473770
0.169703170 0.924623990 0.244722110
0.672273590 0.672859740 0.244463540
0.429240350 0.474410210 0.326962770
0.294480940 0.431912640 0.376641810
0.597178110 0.270587660 0.333175870
0.289708150 0.506708120 0.355803430
0.432622090 0.602108410 0.332593440
0.553746440 0.351613070 0.355060400
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
----------------------------------------------------------------------------------------
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)
0.030065518 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716669 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716669 0.034716669 0.034420548
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= 440
number of dos NEDOS = 301 number of ions NIONS = 70
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 1 2 3
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 = 0.0150 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 = 0.42E+48 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 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 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 = 666.0000 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 = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100928 0.962891
Thomas-Fermi vector in A = 2.112264
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 = F correct potential (dipole corrections)
IDIPOL = 0 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 107
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
11.086898000 0.000000000 0.000000000 0.090196555 -0.052074997 0.000000000
5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 0.034420548
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735834 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.67179964 0.66934937 0.00878336
0.42168138 0.91939969 0.00865235
0.42166784 0.66903746 0.00884857
0.17145730 0.92003323 0.00806844
0.92189639 0.41925788 0.00886609
0.92248807 0.16889344 0.00839728
0.67173938 0.41894725 0.00936944
0.17168286 0.16881841 0.00859075
0.92173835 0.91938858 0.00892048
0.92180987 0.66928978 0.00912591
0.67184619 0.91932376 0.00928707
0.17174703 0.66908655 0.00931676
0.67165132 0.16920414 0.01006381
0.42172715 0.41898523 0.01053518
0.42169759 0.16947645 0.01015260
0.17220186 0.41898565 0.01006918
0.75516390 0.75324139 0.08817961
0.75505827 0.50319981 0.08764321
0.50495227 0.75328376 0.08745825
0.00526554 0.50336468 0.08810574
0.50530602 0.00326091 0.08831265
0.25604382 0.25429494 0.08897727
0.25494533 0.00398994 0.08772352
0.00561337 0.25341198 0.08764149
0.50489715 0.50265051 0.08926475
0.25537822 0.75284385 0.08753014
0.25625135 0.50267768 0.08991286
0.00500506 0.75317942 0.08792734
0.75384305 0.25371276 0.08839529
0.75455151 0.00347200 0.08854349
0.50443893 0.25464006 0.09061238
0.00520558 0.00389582 0.08761060
0.33957937 0.33957264 0.16969328
0.08718314 0.58765723 0.16597071
0.08977905 0.33716937 0.16583950
0.83923495 0.58636442 0.16548356
0.58837813 0.08769052 0.16688005
0.58773182 0.83827169 0.16562606
0.33849820 0.08972030 0.16592460
0.83843380 0.83768996 0.16592816
0.58893964 0.58819999 0.16540931
0.58672971 0.33886803 0.16875999
0.33884184 0.58754484 0.16718780
0.83913209 0.33665347 0.16502918
0.33766239 0.83890306 0.16497046
0.08815517 0.08891096 0.16547711
0.08778573 0.83916952 0.16509693
0.83695833 0.08882723 0.16579219
0.41898434 0.42219866 0.25145888
0.42165276 0.17070217 0.24675931
0.16791630 0.42317545 0.24595077
0.67274246 0.17094842 0.24673144
0.16668139 0.67680741 0.24394663
0.91949895 0.92388396 0.24514767
0.92044727 0.67270768 0.24514004
0.67127367 0.92305885 0.24548459
0.17108363 0.17239486 0.24536410
0.92218554 0.42135490 0.24474416
0.92181455 0.17203517 0.24508227
0.67488020 0.42203076 0.24417302
0.42155469 0.92441777 0.24478321
0.42080155 0.67831941 0.24347377
0.16970317 0.92462399 0.24472211
0.67227359 0.67285974 0.24446354
0.42924035 0.47441021 0.32696277
0.29448094 0.43191264 0.37664181
0.59717811 0.27058766 0.33317587
0.28970815 0.50670812 0.35580343
0.43262209 0.60210841 0.33259344
0.55374644 0.35161307 0.35506040
position of ions in cartesian coordinates (Angst):
11.15867773 6.42678187 0.25517781
9.77178312 8.82764895 0.25137165
8.38376292 6.42378706 0.25707232
7.00108627 8.83373190 0.23440766
12.54510564 4.02551950 0.25758132
11.16378320 1.62163639 0.24396126
9.76991842 4.02253698 0.27220485
2.83926649 1.62091599 0.24958203
15.31580216 8.82754227 0.25916148
13.93018532 6.42620972 0.26512972
12.54491394 8.82691990 0.26981180
5.61318852 6.42425840 0.27067437
8.38450408 1.62461959 0.29237797
6.99826887 4.02290164 0.30607241
5.61480211 1.62723418 0.29495754
4.23180976 4.02290568 0.29253399
12.54797986 7.23227410 2.56183054
11.16071617 4.83149094 2.54624682
9.77414391 7.23268091 2.54087329
2.84875460 4.83307395 2.55968443
5.62035299 0.03130974 2.56569567
4.24840258 2.44162194 2.58500448
2.84867090 0.03830955 2.54858002
1.46701108 2.43314417 2.54619685
8.38416033 4.82621682 2.59335647
7.00470326 7.22845710 2.54296186
5.62760033 4.82647769 2.61218563
4.23070179 7.23167909 2.55450148
9.76422458 2.43603212 2.56809656
8.38488248 0.03333653 2.57240213
7.00424698 2.44493563 2.63250838
0.07931001 0.03740585 2.54529942
5.64728522 3.26041883 4.92999942
4.22423807 5.64241187 4.82184978
2.86445215 3.23734374 4.81803781
12.55499315 5.62999891 4.80769690
7.00939618 0.84196366 4.84826830
11.16303854 8.04869556 4.81183686
4.25025486 0.86145266 4.82051017
13.93932103 8.04311006 4.82061360
9.79016997 5.64762320 4.80553975
8.38350986 3.25365349 4.90288510
7.01372938 5.64133276 4.85720918
11.16959301 3.23239031 4.79449606
8.39404424 8.05475768 4.79279010
1.47024069 0.85368176 4.80750951
5.62516431 8.05731610 4.79646436
9.77168079 0.85287782 4.81666334
6.98567310 4.05375551 7.30548749
5.62109980 1.63900298 7.16895363
4.20752213 4.06313419 7.14546359
8.40627077 1.64136736 7.16814394
5.59982648 6.49839051 7.08723849
15.31589406 8.87070482 7.12213160
13.93402526 6.45902681 7.12190993
12.55927175 8.86278250 7.13191994
2.85244875 1.65525540 7.12841941
12.55993614 4.04565411 7.11040866
11.17373197 1.65180183 7.12023157
9.82183365 4.05214341 7.09381566
9.79819599 8.87583022 7.11154316
8.42561246 6.51290803 7.07350076
7.00708705 8.87781025 7.10976805
11.18339192 6.46048681 7.10225597
7.38881246 4.55506657 9.49905776
5.65916555 4.14702463 10.94235379
8.12084151 2.59805708 9.67956331
6.02087499 4.86517610 10.33694855
8.13419384 5.78116539 9.66264231
8.08847918 3.37602544 10.31536174
--------------------------------------------------------------------------------------------------------
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 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. 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 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4861 (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 : 8816
total energy-change (2. order) : 0.4189582E+04 (-0.2504605E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407276.72441194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.94386526
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00263476
eigenvalues EBANDS = 2489.15000744
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4189.58174465 eV
energy without entropy = 4189.58437940 energy(sigma->0) = 4189.58262290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.4286404E+04 (-0.3880837E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407276.72441194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.94386526
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00339060
eigenvalues EBANDS = -1797.25325336
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82227199 eV
energy without entropy = -96.81888139 energy(sigma->0) = -96.82114179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.3171601E+03 (-0.2960516E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407276.72441194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.94386526
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00079222
eigenvalues EBANDS = -2114.41595959
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98237984 eV
energy without entropy = -413.98158762 energy(sigma->0) = -413.98211576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8582424E+01 (-0.8456654E+01)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407276.72441194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.94386526
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00318334
eigenvalues EBANDS = -2123.00235956
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.56480425 eV
energy without entropy = -422.56798759 energy(sigma->0) = -422.56586536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.2974520E+00 (-0.2961795E+00)
number of electron 666.0000009 magnetization 66.9702924
augmentation part 188.0483358 magnetization 52.0686761
Broyden mixing:
rms(total) = 0.98129E+01 rms(broyden)= 0.98125E+01
rms(prec ) = 0.98762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407276.72441194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.94386526
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00330165
eigenvalues EBANDS = -2123.29992992
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.86225630 eV
energy without entropy = -422.86555795 energy(sigma->0) = -422.86335685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9470
total energy-change (2. order) : 0.4736112E+02 (-0.9326296E+01)
number of electron 666.0000010 magnetization 63.7581504
augmentation part 197.7111262 magnetization 46.0080003
Broyden mixing:
rms(total) = 0.65882E+01 rms(broyden)= 0.65881E+01
rms(prec ) = 0.67786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406554.40281288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74576019
PAW double counting = 51684.81741137 -49973.72233316
entropy T*S EENTRO = -0.00034542
eigenvalues EBANDS = -2708.49117755
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.50113833 eV
energy without entropy = -375.50079291 energy(sigma->0) = -375.50102319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9794
total energy-change (2. order) :-0.1162125E+03 (-0.1480056E+02)
number of electron 666.0000009 magnetization 60.9061916
augmentation part 194.1185387 magnetization 50.5254712
Broyden mixing:
rms(total) = 0.89281E+01 rms(broyden)= 0.89279E+01
rms(prec ) = 0.10140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
1.4306 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407379.86989745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.77387646
PAW double counting = 56800.34810711 -55136.12932248
entropy T*S EENTRO = 0.00136506
eigenvalues EBANDS = -1942.39008155
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.71359374 eV
energy without entropy = -491.71495880 energy(sigma->0) = -491.71404876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.1023120E+03 (-0.5952972E+01)
number of electron 666.0000010 magnetization 59.3449645
augmentation part 200.4428049 magnetization 46.2434881
Broyden mixing:
rms(total) = 0.47592E+01 rms(broyden)= 0.47590E+01
rms(prec ) = 0.56541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
1.8154 0.5384 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406817.62206646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.86717450
PAW double counting = 59837.92904431 -58207.06997131
entropy T*S EENTRO = -0.01285500
eigenvalues EBANDS = -2373.04529147
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.40160632 eV
energy without entropy = -389.38875132 energy(sigma->0) = -389.39732132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) :-0.3326368E+02 (-0.3943134E+01)
number of electron 666.0000010 magnetization 57.2651732
augmentation part 199.8959677 magnetization 46.5247633
Broyden mixing:
rms(total) = 0.64500E+01 rms(broyden)= 0.64499E+01
rms(prec ) = 0.86985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
2.1662 0.7184 0.3157 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406719.38622631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.14116865
PAW double counting = 60740.82337567 -59116.14973123
entropy T*S EENTRO = -0.00907923
eigenvalues EBANDS = -2500.63714829
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.66528163 eV
energy without entropy = -422.65620240 energy(sigma->0) = -422.66225522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) : 0.3958976E+02 (-0.2874137E+01)
number of electron 666.0000010 magnetization 55.6059523
augmentation part 200.7356911 magnetization 38.5476453
Broyden mixing:
rms(total) = 0.45365E+01 rms(broyden)= 0.45363E+01
rms(prec ) = 0.53018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
2.3311 0.7511 0.2860 0.2860 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406800.15506663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.65265525
PAW double counting = 61607.25715740 -59988.34594539
entropy T*S EENTRO = -0.00455754
eigenvalues EBANDS = -2376.03211895
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07551675 eV
energy without entropy = -383.07095920 energy(sigma->0) = -383.07399756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9371
total energy-change (2. order) : 0.2167138E+02 (-0.6487310E+00)
number of electron 666.0000010 magnetization 54.9391968
augmentation part 200.7100502 magnetization 40.3221537
Broyden mixing:
rms(total) = 0.22453E+01 rms(broyden)= 0.22452E+01
rms(prec ) = 0.24629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1059 0.6593 0.6593 0.3091 0.3091 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406859.69022861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83096679
PAW double counting = 62171.17017726 -60555.88763107
entropy T*S EENTRO = -0.01261355
eigenvalues EBANDS = -2293.36716882
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.40413888 eV
energy without entropy = -361.39152533 energy(sigma->0) = -361.39993437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) :-0.3363400E+01 (-0.6288775E+00)
number of electron 666.0000010 magnetization 53.9503279
augmentation part 200.6000534 magnetization 39.2575308
Broyden mixing:
rms(total) = 0.18774E+01 rms(broyden)= 0.18773E+01
rms(prec ) = 0.20319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
2.0241 0.7595 0.7595 0.4251 0.2738 0.2738 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406835.57163484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27835717
PAW double counting = 61534.05256637 -59911.58917218
entropy T*S EENTRO = -0.00743502
eigenvalues EBANDS = -2325.48257964
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.76753902 eV
energy without entropy = -364.76010400 energy(sigma->0) = -364.76506068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9875
total energy-change (2. order) :-0.1428493E+01 (-0.2503636E+00)
number of electron 666.0000010 magnetization 52.0453628
augmentation part 200.2629458 magnetization 36.8217802
Broyden mixing:
rms(total) = 0.13434E+01 rms(broyden)= 0.13434E+01
rms(prec ) = 0.14295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
2.0694 0.8578 0.8578 0.6501 0.3043 0.3043 0.1212 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406866.90661733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.51640435
PAW double counting = 61372.24276900 -59747.69128909
entropy T*S EENTRO = -0.00787902
eigenvalues EBANDS = -2295.90177919
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.19603217 eV
energy without entropy = -366.18815315 energy(sigma->0) = -366.19340583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) :-0.2600091E+01 (-0.1414616E+00)
number of electron 666.0000010 magnetization 50.0415591
augmentation part 199.9439389 magnetization 34.5783389
Broyden mixing:
rms(total) = 0.11235E+01 rms(broyden)= 0.11235E+01
rms(prec ) = 0.11921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.0649 0.9637 0.9637 0.5490 0.5490 0.2911 0.2911 0.1213 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406949.31268642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.43439778
PAW double counting = 61512.30551175 -59888.96058588
entropy T*S EENTRO = -0.00550447
eigenvalues EBANDS = -2212.80961462
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.79612275 eV
energy without entropy = -368.79061828 energy(sigma->0) = -368.79428792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.3587244E+01 (-0.1150403E+00)
number of electron 666.0000010 magnetization 47.8318394
augmentation part 199.6493099 magnetization 32.5692879
Broyden mixing:
rms(total) = 0.11292E+01 rms(broyden)= 0.11292E+01
rms(prec ) = 0.12387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
1.9776 1.1041 1.1041 0.6177 0.6177 0.2932 0.2932 0.3122 0.1213 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407000.39707852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.47682464
PAW double counting = 61486.14467302 -59862.52559634
entropy T*S EENTRO = 0.00295725
eigenvalues EBANDS = -2163.63750615
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.38336699 eV
energy without entropy = -372.38632424 energy(sigma->0) = -372.38435274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.3243317E+01 (-0.1216550E+00)
number of electron 666.0000010 magnetization 45.0337972
augmentation part 199.4972787 magnetization 30.3789285
Broyden mixing:
rms(total) = 0.84773E+00 rms(broyden)= 0.84770E+00
rms(prec ) = 0.90728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
1.8047 1.8047 1.0543 0.6655 0.5834 0.5834 0.2973 0.2973 0.1213 0.2446
0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407022.38713571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.58824489
PAW double counting = 61335.64963365 -59710.78343057
entropy T*S EENTRO = -0.00342597
eigenvalues EBANDS = -2144.24292925
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.62668385 eV
energy without entropy = -375.62325788 energy(sigma->0) = -375.62554186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.4188283E+01 (-0.1131328E+00)
number of electron 666.0000010 magnetization 42.6041306
augmentation part 199.5272529 magnetization 28.6558945
Broyden mixing:
rms(total) = 0.76519E+00 rms(broyden)= 0.76517E+00
rms(prec ) = 0.80949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.0324 2.0324 0.8662 0.8662 0.6021 0.6021 0.3763 0.2962 0.2962 0.1213
0.2269 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407028.56894031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.81364546
PAW double counting = 61200.55882849 -59574.89503141
entropy T*S EENTRO = -0.00672422
eigenvalues EBANDS = -2140.26910443
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.81496731 eV
energy without entropy = -379.80824308 energy(sigma->0) = -379.81272590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.2132361E+01 (-0.6265502E-01)
number of electron 666.0000010 magnetization 40.4371940
augmentation part 199.5380465 magnetization 27.1137779
Broyden mixing:
rms(total) = 0.65095E+00 rms(broyden)= 0.65094E+00
rms(prec ) = 0.68540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.1180 2.1180 0.9645 0.9645 0.6566 0.6566 0.5102 0.2974 0.2974 0.1213
0.2691 0.2181 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407038.24936602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.49316796
PAW double counting = 61175.24620552 -59549.65655180
entropy T*S EENTRO = -0.01060882
eigenvalues EBANDS = -2131.32253470
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94732875 eV
energy without entropy = -381.93671993 energy(sigma->0) = -381.94379247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.2157620E+01 (-0.5208979E-01)
number of electron 666.0000010 magnetization 37.3068249
augmentation part 199.5325441 magnetization 24.9588834
Broyden mixing:
rms(total) = 0.57560E+00 rms(broyden)= 0.57559E+00
rms(prec ) = 0.58818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.2115 2.2115 1.0566 1.0566 0.6935 0.6935 0.5421 0.2972 0.2972 0.3470
0.1213 0.2602 0.2105 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407045.09234601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.94789887
PAW double counting = 61210.60392218 -59585.50812398
entropy T*S EENTRO = -0.01383106
eigenvalues EBANDS = -2124.59482799
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10494888 eV
energy without entropy = -384.09111782 energy(sigma->0) = -384.10033853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.3190891E+01 (-0.7899359E-01)
number of electron 666.0000010 magnetization 32.0787044
augmentation part 199.5145221 magnetization 21.0258608
Broyden mixing:
rms(total) = 0.51641E+00 rms(broyden)= 0.51640E+00
rms(prec ) = 0.53009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7879
2.8346 2.1376 1.2962 1.2962 0.7027 0.7027 0.5698 0.5698 0.2969 0.2969
0.3349 0.1213 0.2496 0.2107 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407054.27447837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.59337265
PAW double counting = 61247.10398212 -59622.52782683
entropy T*S EENTRO = -0.01369659
eigenvalues EBANDS = -2115.72955150
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.29583941 eV
energy without entropy = -387.28214282 energy(sigma->0) = -387.29127388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12468
total energy-change (2. order) :-0.4171004E+01 (-0.1724615E+00)
number of electron 666.0000010 magnetization 25.1343438
augmentation part 199.4720655 magnetization 16.0547339
Broyden mixing:
rms(total) = 0.51224E+00 rms(broyden)= 0.51223E+00
rms(prec ) = 0.53878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
4.6234 2.1338 1.5177 1.5177 0.6876 0.6876 0.6699 0.5651 0.4012 0.2971
0.2971 0.1213 0.2920 0.2363 0.2081 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407058.83999906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.55949685
PAW double counting = 61232.02185144 -59607.63143539
entropy T*S EENTRO = -0.01037447
eigenvalues EBANDS = -2112.11874152
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.46684304 eV
energy without entropy = -391.45646856 energy(sigma->0) = -391.46338488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13114
total energy-change (2. order) :-0.4215490E+01 (-0.2103069E+00)
number of electron 666.0000010 magnetization 22.0740706
augmentation part 199.4283674 magnetization 16.0893842
Broyden mixing:
rms(total) = 0.55932E+00 rms(broyden)= 0.55931E+00
rms(prec ) = 0.58212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
5.0665 2.1768 1.5636 1.5636 0.6904 0.6904 0.6673 0.4910 0.4910 0.2972
0.2972 0.3047 0.1213 0.2396 0.2081 0.1984 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407055.29044578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.29766573
PAW double counting = 61162.69064020 -59538.19187304
entropy T*S EENTRO = -0.02021387
eigenvalues EBANDS = -2116.72046520
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.68233285 eV
energy without entropy = -395.66211898 energy(sigma->0) = -395.67559490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11145
total energy-change (2. order) :-0.1672067E+01 (-0.3857024E-01)
number of electron 666.0000010 magnetization 20.9179588
augmentation part 199.3968237 magnetization 16.3678859
Broyden mixing:
rms(total) = 0.49001E+00 rms(broyden)= 0.49000E+00
rms(prec ) = 0.49647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
4.9966 2.1606 1.5450 1.5450 0.6898 0.6898 0.6773 0.4960 0.4960 0.2972
0.2972 0.3084 0.1213 0.2414 0.2084 0.1984 0.1636 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407048.21293070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.84630348
PAW double counting = 61117.09728866 -59492.44370064
entropy T*S EENTRO = -0.01818533
eigenvalues EBANDS = -2124.17553472
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.35440013 eV
energy without entropy = -397.33621479 energy(sigma->0) = -397.34833835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) :-0.6151375E+00 (-0.6974522E-02)
number of electron 666.0000010 magnetization 20.6293720
augmentation part 199.3954428 magnetization 16.6460319
Broyden mixing:
rms(total) = 0.48648E+00 rms(broyden)= 0.48648E+00
rms(prec ) = 0.49292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8420
5.1292 2.1808 1.5605 1.5605 0.6883 0.6883 0.6788 0.3451 0.3451 0.5195
0.4601 0.2971 0.2971 0.3062 0.1213 0.2426 0.2089 0.1985 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407044.41945381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.29375079
PAW double counting = 61102.24712450 -59477.57042314
entropy T*S EENTRO = -0.01448309
eigenvalues EBANDS = -2128.05841205
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.96953767 eV
energy without entropy = -397.95505459 energy(sigma->0) = -397.96470998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.1336584E+00 (-0.1645438E-02)
number of electron 666.0000010 magnetization 18.5307258
augmentation part 199.3935545 magnetization 14.6895971
Broyden mixing:
rms(total) = 0.48668E+00 rms(broyden)= 0.48668E+00
rms(prec ) = 0.49316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8928
5.6540 2.2105 1.5692 1.5692 0.8311 0.8311 0.6878 0.6878 0.6987 0.5175
0.4971 0.2972 0.2972 0.3192 0.1213 0.2425 0.2425 0.2106 0.1985 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407043.59948647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.16954611
PAW double counting = 61098.17734166 -59473.49859912
entropy T*S EENTRO = -0.01306910
eigenvalues EBANDS = -2128.89128822
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.10319602 eV
energy without entropy = -398.09012692 energy(sigma->0) = -398.09883966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.4251045E+00 (-0.7038436E-02)
number of electron 666.0000010 magnetization 12.5078242
augmentation part 199.3893943 magnetization 9.5455544
Broyden mixing:
rms(total) = 0.48273E+00 rms(broyden)= 0.48273E+00
rms(prec ) = 0.49059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
7.8095 2.1771 1.5436 1.5436 1.4901 1.4901 0.6930 0.6930 0.7087 0.5705
0.5705 0.2971 0.2971 0.3422 0.1213 0.2896 0.2644 0.2422 0.2094 0.1984
0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407035.64053040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78057498
PAW double counting = 61065.67751888 -59440.94468003
entropy T*S EENTRO = -0.00175258
eigenvalues EBANDS = -2136.95179046
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.52830048 eV
energy without entropy = -398.52654790 energy(sigma->0) = -398.52771629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14640
total energy-change (2. order) :-0.9009786E+00 (-0.3779114E-01)
number of electron 666.0000010 magnetization 3.6338929
augmentation part 199.4269005 magnetization 2.0269224
Broyden mixing:
rms(total) = 0.44410E+00 rms(broyden)= 0.44410E+00
rms(prec ) = 0.47095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
12.3622 2.0909 1.9403 1.9403 1.2041 1.2041 0.6981 0.6981 0.7821 0.5952
0.5952 0.2971 0.2971 0.3621 0.1213 0.3290 0.2784 0.2451 0.1984 0.2116
0.2116 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -407008.37557491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.94769380
PAW double counting = 60996.83032590 -59372.14503480
entropy T*S EENTRO = 0.01091485
eigenvalues EBANDS = -2164.24996306
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42927910 eV
energy without entropy = -399.44019395 energy(sigma->0) = -399.43291738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15132
total energy-change (2. order) :-0.3614085E+00 (-0.4859505E-01)
number of electron 666.0000010 magnetization 5.8655997
augmentation part 199.5171812 magnetization 6.0692580
Broyden mixing:
rms(total) = 0.39788E+00 rms(broyden)= 0.39787E+00
rms(prec ) = 0.42678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
13.4837 2.0701 1.7985 1.7985 1.1713 1.1713 0.8071 0.7185 0.7185 0.6921
0.6921 0.5039 0.3813 0.2971 0.2971 0.3180 0.1213 0.2644 0.2430 0.2099
0.1984 0.1767 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406963.89463832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.48430844
PAW double counting = 60918.96748487 -59294.57744939
entropy T*S EENTRO = 0.00722713
eigenvalues EBANDS = -2208.32997940
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.79068755 eV
energy without entropy = -399.79791468 energy(sigma->0) = -399.79309659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13200
total energy-change (2. order) :-0.5147775E+00 (-0.1307722E-01)
number of electron 666.0000010 magnetization 6.6745323
augmentation part 199.4516108 magnetization 6.1929115
Broyden mixing:
rms(total) = 0.28513E+00 rms(broyden)= 0.28513E+00
rms(prec ) = 0.31209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
15.6290 2.0768 1.7275 1.7275 1.3702 1.3702 0.9190 0.9190 0.6813 0.6813
0.6401 0.5619 0.4796 0.2971 0.2971 0.3588 0.1213 0.3060 0.2548 0.2424
0.2096 0.1984 0.1742 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406966.09405535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.02902751
PAW double counting = 60964.43254100 -59340.10290159
entropy T*S EENTRO = 0.00837798
eigenvalues EBANDS = -2206.13081373
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.30546508 eV
energy without entropy = -400.31384305 energy(sigma->0) = -400.30825773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12402
total energy-change (2. order) :-0.7584462E+00 (-0.8483020E-02)
number of electron 666.0000010 magnetization 4.3703475
augmentation part 199.4553951 magnetization 3.5402030
Broyden mixing:
rms(total) = 0.25051E+00 rms(broyden)= 0.25051E+00
rms(prec ) = 0.27392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
18.2287 2.0714 1.7113 1.7113 1.4885 1.4885 1.0620 1.0620 0.6833 0.6833
0.6200 0.6200 0.5426 0.3817 0.2971 0.2971 0.1213 0.3265 0.2827 0.2481
0.2418 0.2097 0.1984 0.1739 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406947.15216269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.17741965
PAW double counting = 61002.31133121 -59378.17496105
entropy T*S EENTRO = 0.00720940
eigenvalues EBANDS = -2224.78510688
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.06391126 eV
energy without entropy = -401.07112066 energy(sigma->0) = -401.06631439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12022
total energy-change (2. order) :-0.5162145E+00 (-0.6566890E-02)
number of electron 666.0000010 magnetization 3.4789211
augmentation part 199.5230313 magnetization 3.0343317
Broyden mixing:
rms(total) = 0.18807E+00 rms(broyden)= 0.18806E+00
rms(prec ) = 0.20502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
19.6180 1.9899 1.7849 1.7849 1.5331 1.5331 1.1953 1.1953 0.6924 0.6924
0.6537 0.6537 0.5707 0.4441 0.2971 0.2971 0.3575 0.1213 0.3043 0.2633
0.2427 0.2357 0.2096 0.1983 0.1738 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357246.27336391
-Hartree energ DENC = -406904.76970197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.36139721
PAW double counting = 61021.94117548 -59398.21487776
entropy T*S EENTRO = 0.01014333
eigenvalues EBANDS = -2266.46062118
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.58012578 eV
energy without entropy = -401.59026911 energy(sigma->0) = -401.58350689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------