vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.10.05 03:32:33
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NPAR = 8
NCORE = 16
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
NWRITE = 1
ISYM = 0
NELM = 100
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
LDIPOL = T
IDIPOL = 4
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
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
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.05
LREAL = Auto
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
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
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
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
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 0.673 0.007- 7 2.77 3 2.77 10 2.77 11 2.77 2 2.77 5 2.77 18 2.79 17 2.79
19 2.81
2 0.417 0.923 0.007- 4 2.77 3 2.77 8 2.77 15 2.77 1 2.77 11 2.78 23 2.79 21 2.79
19 2.81
3 0.417 0.673 0.008- 12 2.77 2 2.77 14 2.77 1 2.77 4 2.77 7 2.77 19 2.80 26 2.81
25 2.81
4 0.167 0.923 0.007- 2 2.77 6 2.77 8 2.77 3 2.77 9 2.77 12 2.77 23 2.79 32 2.79
26 2.83
5 0.918 0.423 0.007- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 24 2.80 20 2.80
18 2.81
6 0.917 0.173 0.007- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 24 2.80 32 2.80
29 2.80
7 0.667 0.423 0.007- 1 2.77 13 2.77 6 2.77 5 2.77 3 2.77 14 2.77 18 2.79 29 2.79
25 2.82
8 0.167 0.173 0.007- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 24 2.80 22 2.80
23 2.81
9 0.917 0.923 0.007- 4 2.77 6 2.77 13 2.77 11 2.77 12 2.77 10 2.77 32 2.79 28 2.80
30 2.80
10 0.917 0.673 0.007- 16 2.77 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 20 2.79 28 2.80
17 2.80
11 0.667 0.923 0.007- 10 2.77 13 2.77 15 2.77 9 2.77 1 2.77 2 2.78 21 2.79 17 2.79
30 2.80
12 0.167 0.673 0.007- 14 2.77 3 2.77 9 2.77 4 2.77 10 2.77 16 2.77 28 2.79 27 2.80
26 2.81
13 0.667 0.173 0.007- 7 2.77 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 29 2.79 30 2.80
31 2.80
14 0.417 0.423 0.007- 12 2.77 3 2.77 13 2.77 15 2.77 7 2.77 16 2.77 31 2.80 27 2.80
25 2.82
15 0.417 0.173 0.007- 16 2.77 8 2.77 11 2.77 13 2.77 2 2.77 14 2.77 22 2.79 21 2.79
31 2.80
16 0.167 0.423 0.007- 5 2.77 8 2.77 10 2.77 15 2.77 14 2.77 12 2.77 22 2.79 20 2.79
27 2.82
17 0.750 0.757 0.086- 36 2.76 38 2.76 40 2.76 21 2.77 30 2.77 18 2.77 28 2.77 20 2.77
19 2.77 11 2.79 1 2.79 10 2.80
18 0.749 0.507 0.086- 36 2.75 44 2.76 19 2.76 25 2.77 29 2.77 17 2.77 24 2.78 20 2.78
7 2.79 1 2.79 41 2.80 5 2.81
19 0.500 0.756 0.087- 38 2.75 18 2.76 26 2.76 25 2.76 23 2.77 17 2.77 45 2.78 21 2.78
41 2.78 3 2.80 1 2.81 2 2.81
20 0.001 0.507 0.086- 36 2.75 34 2.77 35 2.77 28 2.77 22 2.77 17 2.77 24 2.77 18 2.78
27 2.78 16 2.79 10 2.79 5 2.80
21 0.501 0.006 0.086- 39 2.76 38 2.76 37 2.76 17 2.77 30 2.77 23 2.78 22 2.78 19 2.78
31 2.78 11 2.79 2 2.79 15 2.79
22 0.251 0.257 0.086- 39 2.75 35 2.76 31 2.77 20 2.77 24 2.78 33 2.78 21 2.78 27 2.78
23 2.79 16 2.79 15 2.79 8 2.80
23 0.251 0.006 0.086- 39 2.74 46 2.76 32 2.77 19 2.77 26 2.77 21 2.78 24 2.78 22 2.79
4 2.79 2 2.79 45 2.80 8 2.81
24 0.000 0.257 0.086- 44 2.76 35 2.76 46 2.77 20 2.77 22 2.78 32 2.78 29 2.78 23 2.78
18 2.78 5 2.80 6 2.80 8 2.80
25 0.500 0.507 0.087- 27 2.75 26 2.75 42 2.76 19 2.76 18 2.77 31 2.77 41 2.77 29 2.77
43 2.81 3 2.81 14 2.82 7 2.82
26 0.252 0.755 0.087- 47 2.75 27 2.75 25 2.75 45 2.76 19 2.76 23 2.77 28 2.78 32 2.78
3 2.81 12 2.81 43 2.82 4 2.83
27 0.252 0.507 0.087- 34 2.75 25 2.75 26 2.75 33 2.75 31 2.77 28 2.77 22 2.78 20 2.78
14 2.80 12 2.80 16 2.82 43 2.83
28 0.001 0.756 0.086- 40 2.76 34 2.76 47 2.77 20 2.77 32 2.77 17 2.77 30 2.77 27 2.77
26 2.78 12 2.79 9 2.80 10 2.80
29 0.750 0.257 0.086- 44 2.76 48 2.76 31 2.76 25 2.77 18 2.77 30 2.77 24 2.78 32 2.78
42 2.78 7 2.79 13 2.79 6 2.80
30 0.750 0.006 0.086- 37 2.76 48 2.76 40 2.76 21 2.77 17 2.77 28 2.77 29 2.77 31 2.77
32 2.77 11 2.80 13 2.80 9 2.80
31 0.500 0.257 0.086- 37 2.76 29 2.76 33 2.76 27 2.77 25 2.77 22 2.77 42 2.77 30 2.77
21 2.78 14 2.80 13 2.80 15 2.80
32 0.001 0.006 0.086- 48 2.76 46 2.76 47 2.77 23 2.77 28 2.77 30 2.77 24 2.78 26 2.78
29 2.78 9 2.79 4 2.79 6 2.80
33 0.334 0.341 0.164- 27 2.75 42 2.76 34 2.76 31 2.76 43 2.77 22 2.78 37 2.78 35 2.78
50 2.79 39 2.79 51 2.80 49 2.83
34 0.084 0.590 0.164- 27 2.75 28 2.76 33 2.76 20 2.77 47 2.77 40 2.77 36 2.78 35 2.78
43 2.79 51 2.79 53 2.80 55 2.81
35 0.084 0.339 0.164- 24 2.76 22 2.76 39 2.76 20 2.77 36 2.77 46 2.77 44 2.77 51 2.78
33 2.78 34 2.78 58 2.81 57 2.81
36 0.834 0.589 0.163- 18 2.75 20 2.75 17 2.76 44 2.77 35 2.77 40 2.78 38 2.78 34 2.78
41 2.79 64 2.79 55 2.81 58 2.81
37 0.584 0.090 0.164- 30 2.76 31 2.76 21 2.76 42 2.77 38 2.77 40 2.78 33 2.78 50 2.78
48 2.78 39 2.78 52 2.79 56 2.80
38 0.584 0.840 0.164- 19 2.75 17 2.76 21 2.76 37 2.77 41 2.77 39 2.78 40 2.78 45 2.78
36 2.78 61 2.79 64 2.79 56 2.80
39 0.333 0.090 0.163- 23 2.74 22 2.75 21 2.76 46 2.76 35 2.76 38 2.78 50 2.78 37 2.78
45 2.79 33 2.79 61 2.80 57 2.82
40 0.834 0.839 0.164- 28 2.76 30 2.76 17 2.76 34 2.77 47 2.77 37 2.78 38 2.78 36 2.78
48 2.78 55 2.80 56 2.80 54 2.80
41 0.582 0.591 0.165- 43 2.74 45 2.74 25 2.77 64 2.77 38 2.77 42 2.77 60 2.78 19 2.78
44 2.78 36 2.79 18 2.80 62 2.91
42 0.583 0.340 0.165- 43 2.75 33 2.76 25 2.76 37 2.77 31 2.77 41 2.77 44 2.78 48 2.78
29 2.78 60 2.78 52 2.79 49 2.84
43 0.336 0.589 0.167- 41 2.74 45 2.74 42 2.75 53 2.76 33 2.77 49 2.78 34 2.79 47 2.79
25 2.81 26 2.82 27 2.83 62 2.89
44 0.833 0.340 0.163- 29 2.76 18 2.76 24 2.76 36 2.77 48 2.77 35 2.77 42 2.78 46 2.78
41 2.78 60 2.79 58 2.81 59 2.81
45 0.334 0.837 0.165- 41 2.74 43 2.74 26 2.76 47 2.76 19 2.78 38 2.78 61 2.78 46 2.78
39 2.79 63 2.80 23 2.80 62 2.91
46 0.084 0.089 0.164- 39 2.76 23 2.76 32 2.76 24 2.77 48 2.77 47 2.77 35 2.77 44 2.78
45 2.78 63 2.80 57 2.80 59 2.81
47 0.084 0.840 0.164- 26 2.75 45 2.76 34 2.77 32 2.77 28 2.77 40 2.77 46 2.77 48 2.77
43 2.79 53 2.80 63 2.80 54 2.81
48 0.834 0.090 0.163- 29 2.76 32 2.76 30 2.76 46 2.77 44 2.77 47 2.77 40 2.78 42 2.78
37 2.78 52 2.79 59 2.80 54 2.81
49 0.416 0.421 0.245- 65 2.61 66 2.67 51 2.78 50 2.78 43 2.78 52 2.80 53 2.80 60 2.81
33 2.83 62 2.84 42 2.84
50 0.417 0.170 0.242- 61 2.73 57 2.76 56 2.76 37 2.78 49 2.78 39 2.78 33 2.79 51 2.80
52 2.80
51 0.165 0.423 0.242- 58 2.75 55 2.76 57 2.76 49 2.78 35 2.78 53 2.79 34 2.79 33 2.80
50 2.80
52 0.669 0.170 0.243- 54 2.74 56 2.76 59 2.76 60 2.79 42 2.79 48 2.79 37 2.79 50 2.80
49 2.80
53 0.164 0.675 0.243- 54 2.75 55 2.75 43 2.76 63 2.77 51 2.79 47 2.80 34 2.80 49 2.80
62 2.83
54 0.917 0.923 0.243- 52 2.74 53 2.75 63 2.76 56 2.76 59 2.77 55 2.77 40 2.80 47 2.81
48 2.81
55 0.917 0.673 0.243- 64 2.74 53 2.75 51 2.76 56 2.77 58 2.77 54 2.77 40 2.80 34 2.81
36 2.81
56 0.668 0.923 0.243- 52 2.76 64 2.76 54 2.76 50 2.76 55 2.77 61 2.77 40 2.80 38 2.80
37 2.80
57 0.167 0.173 0.243- 63 2.76 50 2.76 61 2.76 51 2.76 59 2.76 58 2.77 46 2.80 35 2.81
39 2.82
58 0.917 0.423 0.243- 51 2.75 60 2.75 64 2.76 57 2.77 59 2.77 55 2.77 35 2.81 44 2.81
36 2.81
59 0.917 0.173 0.243- 63 2.75 60 2.75 52 2.76 57 2.76 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.669 0.421 0.243- 59 2.75 58 2.75 41 2.78 42 2.78 52 2.79 64 2.79 44 2.79 49 2.81
62 2.81
61 0.417 0.925 0.242- 50 2.73 62 2.76 57 2.76 56 2.77 45 2.78 63 2.79 38 2.79 64 2.79
39 2.80
62 0.418 0.676 0.249- 61 2.76 64 2.78 63 2.79 60 2.81 53 2.83 49 2.84 43 2.89 45 2.91
41 2.91
63 0.165 0.925 0.243- 59 2.75 57 2.76 54 2.76 53 2.77 62 2.79 61 2.79 45 2.80 46 2.80
47 2.80
64 0.669 0.673 0.242- 55 2.74 56 2.76 58 2.76 41 2.77 62 2.78 60 2.79 36 2.79 38 2.79
61 2.79
65 0.517 0.299 0.324- 69 0.97 66 1.54 49 2.61
66 0.434 0.456 0.336- 69 1.00 65 1.54 49 2.67
67 0.537 0.732 0.393- 70 0.99
68 0.241 0.898 0.341- 72 0.97
69 0.423 0.379 0.323- 65 0.97 66 1.00
70 0.523 0.765 0.361- 67 0.99
71 0.462 0.577 0.364-
72 0.276 0.816 0.360- 68 0.97
73 0.428 0.704 0.338-
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 : 3092.6653
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
position of ions in fractional coordinates (direct lattice)
0.667119270 0.673006990 0.007300790
0.416847050 0.923149630 0.007244140
0.417079660 0.673201200 0.007512720
0.167228620 0.923308770 0.007166460
0.917508910 0.422816340 0.007097780
0.917332080 0.173166540 0.007132840
0.667284430 0.423181520 0.007335870
0.166913350 0.173391970 0.007022880
0.917291040 0.923176580 0.007247860
0.917139600 0.673064110 0.007184730
0.667194230 0.923109030 0.007262470
0.167392520 0.673009800 0.007476890
0.667161560 0.173215790 0.007311520
0.417003890 0.423340920 0.007378590
0.417066600 0.173166110 0.007237890
0.166951920 0.422971210 0.007198300
0.750372710 0.756526860 0.086106510
0.749408180 0.506997540 0.086209280
0.500411100 0.755902800 0.086661800
0.000649930 0.506630200 0.086086770
0.500757040 0.006179310 0.085966040
0.250635980 0.256905360 0.086084870
0.250749200 0.005546530 0.086144020
0.000453950 0.256592500 0.086133260
0.499876700 0.506852770 0.087208880
0.251523380 0.755214650 0.087064810
0.251655280 0.506951410 0.086786680
0.000545700 0.756300550 0.086100310
0.749707150 0.256884150 0.086200520
0.750425450 0.006373990 0.086266290
0.500467010 0.256907870 0.086391300
0.000893810 0.005987150 0.086042470
0.333968540 0.340882810 0.163990440
0.084437720 0.589880950 0.163613080
0.083995200 0.339328290 0.163555790
0.834202130 0.588939030 0.163282380
0.583781870 0.089609970 0.163567910
0.583670110 0.839800980 0.163581910
0.332843230 0.089740760 0.162922340
0.834337640 0.839358610 0.163628610
0.581961680 0.590618430 0.165198990
0.583164990 0.339755450 0.164629140
0.336083950 0.589079960 0.167220830
0.833427670 0.339898470 0.163377400
0.334297810 0.837474000 0.164872290
0.084181380 0.089278550 0.163614410
0.084024660 0.839563850 0.163752560
0.834437800 0.089813830 0.163386250
0.415749240 0.421478990 0.245244790
0.416744890 0.170420620 0.241656850
0.164621020 0.423101140 0.242316090
0.669205110 0.170310850 0.242534630
0.163744460 0.675078430 0.243275090
0.916646780 0.923258200 0.242901730
0.916803550 0.672890570 0.242710380
0.667612370 0.922597690 0.242660270
0.166522120 0.172833730 0.242999800
0.917124940 0.422504070 0.242851560
0.917182140 0.172787030 0.242898020
0.669459280 0.421424920 0.242763660
0.416830350 0.924563260 0.242360980
0.417808170 0.676116540 0.249473180
0.164971410 0.924680030 0.243177900
0.669342670 0.672879000 0.242375430
0.517024090 0.299400530 0.323915250
0.434303570 0.455968860 0.335579290
0.537308990 0.732476730 0.392918200
0.241093290 0.898142670 0.341018500
0.422947310 0.379100420 0.322525200
0.523132180 0.764876220 0.360618500
0.462260310 0.576744520 0.364094260
0.276447490 0.815575850 0.360082870
0.428030590 0.704465050 0.338038040
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: 7 7 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.012885220 -0.007439285 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.014878570 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.034420563 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878570 0.014878570 0.034420563
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 25 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 2.000000
0.142857 0.142857 0.000000 2.000000
0.000000 0.142857 0.000000 2.000000
0.285714 0.000000 0.000000 2.000000
0.285714 0.285714 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.428571 0.000000 0.000000 2.000000
0.428571 0.428571 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.285714 0.142857 0.000000 2.000000
0.142857 0.285714 0.000000 2.000000
-0.142857 0.142857 0.000000 2.000000
0.428571 0.142857 0.000000 2.000000
0.285714 0.428571 0.000000 2.000000
-0.142857 0.285714 0.000000 2.000000
0.285714 -0.142857 0.000000 2.000000
-0.142857 -0.428571 0.000000 2.000000
-0.428571 -0.285714 0.000000 2.000000
-0.428571 0.142857 0.000000 2.000000
0.428571 -0.428571 0.000000 2.000000
-0.142857 0.428571 0.000000 2.000000
-0.428571 0.285714 0.000000 2.000000
0.285714 -0.428571 0.000000 2.000000
-0.285714 0.285714 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.012885 -0.007439 0.000000 2.000000
0.012885 0.007439 0.000000 2.000000
0.000000 0.014879 0.000000 2.000000
0.025770 -0.014879 0.000000 2.000000
0.025770 0.014879 0.000000 2.000000
0.000000 0.029757 0.000000 2.000000
0.038656 -0.022318 0.000000 2.000000
0.038656 0.022318 0.000000 2.000000
0.000000 0.044636 0.000000 2.000000
0.025770 0.000000 0.000000 2.000000
0.012885 0.022318 0.000000 2.000000
-0.012885 0.022318 0.000000 2.000000
0.038656 -0.007439 0.000000 2.000000
0.025770 0.029757 0.000000 2.000000
-0.012885 0.037196 0.000000 2.000000
0.025770 -0.029757 0.000000 2.000000
-0.012885 -0.037196 0.000000 2.000000
-0.038656 -0.007439 0.000000 2.000000
-0.038656 0.037196 0.000000 2.000000
0.038656 -0.066954 0.000000 2.000000
-0.012885 0.052075 0.000000 2.000000
-0.038656 0.052075 0.000000 2.000000
0.025770 -0.059514 0.000000 2.000000
-0.025770 0.044636 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 25 k-points in BZ NKDIM = 25 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 = 1 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 = 100; 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 = 0.5000 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 = 0.13E+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
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 = 0.985184 1.861727 13.205633 0.970587
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 = 4 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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.01288522 -0.00743929 0.00000000 0.041
0.01288522 0.00743929 0.00000000 0.041
0.00000000 0.01487857 0.00000000 0.041
0.02577044 -0.01487857 0.00000000 0.041
0.02577044 0.01487857 0.00000000 0.041
0.00000000 0.02975714 0.00000000 0.041
0.03865566 -0.02231786 0.00000000 0.041
0.03865566 0.02231786 0.00000000 0.041
0.00000000 0.04463571 0.00000000 0.041
0.02577044 0.00000000 0.00000000 0.041
0.01288522 0.02231786 0.00000000 0.041
-0.01288522 0.02231786 0.00000000 0.041
0.03865566 -0.00743929 0.00000000 0.041
0.02577044 0.02975714 0.00000000 0.041
-0.01288522 0.03719643 0.00000000 0.041
0.02577044 -0.02975714 0.00000000 0.041
-0.01288522 -0.03719643 0.00000000 0.041
-0.03865566 -0.00743929 0.00000000 0.041
-0.03865566 0.03719643 0.00000000 0.041
0.03865566 -0.06695357 0.00000000 0.041
-0.01288522 0.05207500 0.00000000 0.041
-0.03865566 0.05207500 0.00000000 0.041
0.02577044 -0.05951428 0.00000000 0.041
-0.02577044 0.04463571 0.00000000 0.041
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.14285714 0.00000000 0.00000000 0.041
0.14285714 0.14285714 0.00000000 0.041
0.00000000 0.14285714 0.00000000 0.041
0.28571429 0.00000000 0.00000000 0.041
0.28571429 0.28571429 0.00000000 0.041
0.00000000 0.28571429 0.00000000 0.041
0.42857143 0.00000000 0.00000000 0.041
0.42857143 0.42857143 0.00000000 0.041
0.00000000 0.42857143 0.00000000 0.041
0.28571429 0.14285714 0.00000000 0.041
0.14285714 0.28571429 0.00000000 0.041
-0.14285714 0.14285714 0.00000000 0.041
0.42857143 0.14285714 0.00000000 0.041
0.28571429 0.42857143 0.00000000 0.041
-0.14285714 0.28571429 0.00000000 0.041
0.28571429 -0.14285714 0.00000000 0.041
-0.14285714 -0.42857143 0.00000000 0.041
-0.42857143 -0.28571429 0.00000000 0.041
-0.42857143 0.14285714 0.00000000 0.041
0.42857143 -0.42857143 0.00000000 0.041
-0.14285714 0.42857143 0.00000000 0.041
-0.42857143 0.28571429 0.00000000 0.041
0.28571429 -0.42857143 0.00000000 0.041
-0.28571429 0.28571429 0.00000000 0.041
position of ions in fractional coordinates (direct lattice)
0.66711927 0.67300699 0.00730079
0.41684705 0.92314963 0.00724414
0.41707966 0.67320120 0.00751272
0.16722862 0.92330877 0.00716646
0.91750891 0.42281634 0.00709778
0.91733208 0.17316654 0.00713284
0.66728443 0.42318152 0.00733587
0.16691335 0.17339197 0.00702288
0.91729104 0.92317658 0.00724786
0.91713960 0.67306411 0.00718473
0.66719423 0.92310903 0.00726247
0.16739252 0.67300980 0.00747689
0.66716156 0.17321579 0.00731152
0.41700389 0.42334092 0.00737859
0.41706660 0.17316611 0.00723789
0.16695192 0.42297121 0.00719830
0.75037271 0.75652686 0.08610651
0.74940818 0.50699754 0.08620928
0.50041110 0.75590280 0.08666180
0.00064993 0.50663020 0.08608677
0.50075704 0.00617931 0.08596604
0.25063598 0.25690536 0.08608487
0.25074920 0.00554653 0.08614402
0.00045395 0.25659250 0.08613326
0.49987670 0.50685277 0.08720888
0.25152338 0.75521465 0.08706481
0.25165528 0.50695141 0.08678668
0.00054570 0.75630055 0.08610031
0.74970715 0.25688415 0.08620052
0.75042545 0.00637399 0.08626629
0.50046701 0.25690787 0.08639130
0.00089381 0.00598715 0.08604247
0.33396854 0.34088281 0.16399044
0.08443772 0.58988095 0.16361308
0.08399520 0.33932829 0.16355579
0.83420213 0.58893903 0.16328238
0.58378187 0.08960997 0.16356791
0.58367011 0.83980098 0.16358191
0.33284323 0.08974076 0.16292234
0.83433764 0.83935861 0.16362861
0.58196168 0.59061843 0.16519899
0.58316499 0.33975545 0.16462914
0.33608395 0.58907996 0.16722083
0.83342767 0.33989847 0.16337740
0.33429781 0.83747400 0.16487229
0.08418138 0.08927855 0.16361441
0.08402466 0.83956385 0.16375256
0.83443780 0.08981383 0.16338625
0.41574924 0.42147899 0.24524479
0.41674489 0.17042062 0.24165685
0.16462102 0.42310114 0.24231609
0.66920511 0.17031085 0.24253463
0.16374446 0.67507843 0.24327509
0.91664678 0.92325820 0.24290173
0.91680355 0.67289057 0.24271038
0.66761237 0.92259769 0.24266027
0.16652212 0.17283373 0.24299980
0.91712494 0.42250407 0.24285156
0.91718214 0.17278703 0.24289802
0.66945928 0.42142492 0.24276366
0.41683035 0.92456326 0.24236098
0.41780817 0.67611654 0.24947318
0.16497141 0.92468003 0.24317790
0.66934267 0.67287900 0.24237543
0.51702409 0.29940053 0.32391525
0.43430357 0.45596886 0.33557929
0.53730899 0.73247673 0.39291820
0.24109329 0.89814267 0.34101850
0.42294731 0.37910042 0.32252520
0.52313218 0.76487622 0.36061850
0.46226031 0.57674452 0.36409426
0.27644749 0.81557585 0.36008287
0.42803059 0.70446505 0.33803804
position of ions in cartesian coordinates (Angst):
11.12706523 6.46190155 0.21210548
9.73897538 8.86365538 0.21045966
8.35597767 6.46376626 0.21826255
6.97236299 8.86518336 0.20820287
12.51619077 4.05968675 0.20620755
11.13030909 1.66266495 0.20722613
9.74400134 4.06319304 0.21312464
2.81174134 1.66482942 0.20403153
15.28749724 8.86391414 0.21056774
13.89933227 6.46244999 0.20873366
12.51432446 8.86326555 0.21099219
5.58666031 6.46192853 0.21722161
8.35696657 1.66313783 0.21241721
6.97004965 4.06472353 0.21436576
5.58391336 1.66266082 0.21027808
4.19569900 4.06117374 0.20912790
12.51307602 7.26382068 2.50160086
11.11912906 4.86795566 2.50458657
9.73831720 7.25782874 2.51773336
2.81568489 4.86442864 2.50102736
5.58609792 0.05933087 2.49751987
4.20291806 2.46668633 2.50097216
2.81077822 0.05325521 2.50269061
1.42744059 2.46368240 2.50237801
8.35179597 4.86656565 2.53362735
6.97510921 7.25122144 2.52944177
5.60033672 4.86751275 2.52136143
4.19856441 7.26164775 2.50142073
9.73595264 2.46648268 2.50433207
8.35522582 0.06120010 2.50624285
6.97278363 2.46671043 2.50987469
0.04309905 0.05748584 2.49974034
5.59234262 3.27299893 4.76431602
4.20612811 5.66376380 4.75335281
2.81229579 3.25807315 4.75168840
12.51346966 5.65471992 4.74374518
6.96907960 0.86039345 4.75204051
11.12648689 8.06338022 4.75244725
4.18767302 0.86164923 4.73328515
13.90316047 8.05913279 4.75380399
9.72621469 5.67084474 4.79942730
8.34890928 3.26217454 4.78287179
6.99166445 5.65607306 4.85816661
11.12433941 3.26354775 4.74650574
8.34882163 8.04103764 4.78993588
1.42822172 0.85721131 4.75339145
5.58565323 8.06110341 4.75740504
9.74920692 0.86235082 4.74676285
6.94581796 4.04684614 7.12494998
5.56512711 1.63629990 7.02071171
4.17057680 4.06242127 7.03986422
8.36351982 1.63524594 7.04621333
5.55768198 6.48179056 7.06772547
15.28080685 8.86469781 7.05687846
13.89464451 6.46078374 7.05131929
12.51612575 8.85835590 7.04986347
2.80430923 1.65946946 7.05972763
12.51020268 4.05668848 7.05542090
11.12654293 1.65902107 7.05677068
9.75837606 4.04632698 7.05286720
9.74662661 8.87722840 7.04116838
8.38021563 6.49175801 7.24779486
6.95493904 8.87834957 7.06490187
11.15100634 6.46067265 7.04158818
7.39190625 2.87470528 9.41051573
7.34272083 4.37800190 9.74938410
10.01753917 7.03290246 11.41521711
7.65178618 8.62355012 9.90740621
6.79069875 3.63994673 9.37013144
10.03996725 7.34398736 10.47683327
8.32218824 5.53763388 10.57781244
7.58604962 7.83078174 10.46127193
8.65069913 6.76394728 9.82081669
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 56137
k-point 3 : 0.1429 0.1429 0.0000 plane waves: 56137
k-point 4 : 0.0000 0.1429 0.0000 plane waves: 56137
k-point 5 : 0.2857 0.0000 0.0000 plane waves: 56143
k-point 6 : 0.2857 0.2857 0.0000 plane waves: 56143
k-point 7 : 0.0000 0.2857 0.0000 plane waves: 56143
k-point 8 : 0.4286 0.0000 0.0000 plane waves: 56212
k-point 9 : 0.4286 0.4286 0.0000 plane waves: 56212
k-point 10 : 0.0000 0.4286 0.0000 plane waves: 56212
k-point 11 : 0.2857 0.1429 0.0000 plane waves: 56148
k-point 12 : 0.1429 0.2857 0.0000 plane waves: 56148
k-point 13 : -0.1429 0.1429 0.0000 plane waves: 56148
k-point 14 : 0.4286 0.1429 0.0000 plane waves: 56186
k-point 15 : 0.2857 0.4286 0.0000 plane waves: 56186
k-point 16 : -0.1429 0.2857 0.0000 plane waves: 56186
k-point 17 : 0.2857-0.1429 0.0000 plane waves: 56186
k-point 18 : -0.1429-0.4286 0.0000 plane waves: 56186
k-point 19 : -0.4286-0.2857 0.0000 plane waves: 56186
k-point 20 : -0.4286 0.1429 0.0000 plane waves: 56202
k-point 21 : 0.4286-0.4286 0.0000 plane waves: 56202
k-point 22 : -0.1429 0.4286 0.0000 plane waves: 56202
k-point 23 : -0.4286 0.2857 0.0000 plane waves: 56212
k-point 24 : 0.2857-0.4286 0.0000 plane waves: 56212
k-point 25 : -0.2857 0.2857 0.0000 plane waves: 56212
maximum and minimum number of plane-waves per node : 3554 3463
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 277703. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 55172. kBytes
fftplans : 13817. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 162355. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4764 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 44800
total energy-change (2. order) : 0.1920391E+04 (-0.2348737E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 154,
dipolmoment -86.542954 -144.633763 -19.094888 electrons x Angstroem
Tr[quadrupol] -1282.744264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 838.661487 eV
added-field ion interaction -5171.164697 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -2978.85061039
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -407371.73322684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34410879
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00001139
eigenvalues EBANDS = 4495.28004588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1920.39076556 eV
energy without entropy = 1920.39077696 energy(sigma->0) = 1920.39076936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51896
total energy-change (2. order) :-0.2774983E+04 (-0.2530472E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 154,
dipolmoment -86.542954 -144.633763 -19.094888 electrons x Angstroem
Tr[quadrupol] -1282.744264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 838.661487 eV
added-field ion interaction -5171.164697 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -2978.85061039
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -407371.73322684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34410879
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00009237
eigenvalues EBANDS = 1720.29728263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -854.59207866 eV
energy without entropy = -854.59198630 energy(sigma->0) = -854.59204787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 69464
total energy-change (2. order) :-0.3285666E+03 (-0.3074881E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 154,
dipolmoment -86.542954 -144.633763 -19.094888 electrons x Angstroem
Tr[quadrupol] -1282.744264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 838.661487 eV
added-field ion interaction -5171.164697 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -2978.85061039
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -407371.73322684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34410879
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00296161
eigenvalues EBANDS = 1391.72766732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1183.15864000 eV
energy without entropy = -1183.16160161 energy(sigma->0) = -1183.15962720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 69320
total energy-change (2. order) :-0.1843277E+02 (-0.1767821E+02)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 154,
dipolmoment -86.542954 -144.633763 -19.094888 electrons x Angstroem
Tr[quadrupol] -1282.744264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 838.661487 eV
added-field ion interaction -5171.164697 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -2978.85061039
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -407371.73322684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34410879
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00142777
eigenvalues EBANDS = 1373.29643025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1201.59141090 eV
energy without entropy = -1201.59283867 energy(sigma->0) = -1201.59188683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 74416
total energy-change (2. order) :-0.9153682E+00 (-0.8909161E+00)
number of electron 674.0000008 magnetization 69.2917265
augmentation part 116.0711630 magnetization 53.7966982
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 154,
dipolmoment -86.542954 -144.633763 -19.094888 electrons x Angstroem
Tr[quadrupol] -1282.744264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 838.661487 eV
added-field ion interaction -5171.164697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19017E+02 rms(broyden)= 0.19016E+02
rms(prec ) = 0.42583E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -2978.85061039
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -407371.73322684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34410879
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00100065
eigenvalues EBANDS = 1372.38148918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1202.50677910 eV
energy without entropy = -1202.50777974 energy(sigma->0) = -1202.50711265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 85294
total energy-change (2. order) :-0.5699683E+04 (-0.4643522E+03)
number of electron 674.0000011 magnetization 63.6375199
augmentation part 151.1502562 magnetization 59.9481918
DIPCOR: dipole corrections for dipol
direction 1 min pos 135, direction 2 min pos 72, direction 3 min pos 186,
dipolmoment -294.725891 80.044183 -195.029002 electrons x Angstroem
Tr[quadrupol] 479.012507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 3823.368235 eV
added-field ion interaction -34325.210369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14762E+02 rms(broyden)= 0.14762E+02
rms(prec ) = 0.32363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -29148.18953447
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -363865.71236058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.53735476
PAW double counting = 40664.50599819 -39011.38999768
entropy T*S EENTRO = 0.00055856
eigenvalues EBANDS = -21410.43996980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6902.18941520 eV
energy without entropy = -6902.18997376 energy(sigma->0) = -6902.18960139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 84765
total energy-change (2. order) :-0.4106396E+05 (-0.1651872E+04)
number of electron 674.0000010 magnetization 65.0550358
augmentation part 144.1357060 magnetization 66.9137787
DIPCOR: dipole corrections for dipol
direction 1 min pos 152, direction 2 min pos 81, direction 3 min pos 191,
dipolmoment -183.288764 74.666537 -562.481149 electrons x Angstroem
Tr[quadrupol] 1923.607465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 10328.059618 eV
added-field ion interaction -90646.154594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12043E+02 rms(broyden)= 0.12043E+02
rms(prec ) = 0.34238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
0.8287 1.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -78964.44237645
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -334908.97778378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 208.19460692
PAW double counting = 43103.33005724 -41494.56927905
entropy T*S EENTRO = -0.00289950
eigenvalues EBANDS = -41516.18028764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47966.14942645 eV
energy without entropy = -47966.14652695 energy(sigma->0) = -47966.14845995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89598
total energy-change (2. order) : 0.9539490E+04 (-0.9480148E+03)
number of electron 674.0000010 magnetization 51.0781425
augmentation part 144.3239694 magnetization 52.5275007
DIPCOR: dipole corrections for dipol
direction 1 min pos 154, direction 2 min pos 82, direction 3 min pos 191,
dipolmoment -160.250912 114.120501 -462.211053 electrons x Angstroem
Tr[quadrupol] 1815.921522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 7331.337773 eV
added-field ion interaction -74488.432358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13129E+02 rms(broyden)= 0.13129E+02
rms(prec ) = 0.35583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
2.5440 0.8171 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -65803.44198571
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -342633.37520320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.74700193
PAW double counting = 42789.66785363 -41174.58627633
entropy T*S EENTRO = -0.00087094
eigenvalues EBANDS = -37432.16870747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38426.65965226 eV
energy without entropy = -38426.65878132 energy(sigma->0) = -38426.65936194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) :-0.2457919E+06 (-0.1260240E+04)
number of electron 674.0000008 magnetization 41.3323882
augmentation part 113.7454146 magnetization 44.8318863
DIPCOR: dipole corrections for dipol
direction 1 min pos 155, direction 2 min pos 84, direction 3 min pos 142,
dipolmoment -114.587311 187.482722 -1487.620126 electrons x Angstroem
Tr[quadrupol] -7147.853181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 65660.163323 eV
added-field ion interaction -453076.729761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16179E+02 rms(broyden)= 0.16174E+02
rms(prec ) = 0.41370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.6322 0.7386 0.7386 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -386062.91383851
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -278422.02569890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.95926545
PAW double counting = 44676.16726382 -43089.86832151
entropy T*S EENTRO = 0.00036507
eigenvalues EBANDS = -27095.37428305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284218.55671180 eV
energy without entropy = -284218.55707688 energy(sigma->0) = -284218.55683349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) : 0.1629931E+06 (-0.1645264E+04)
number of electron 674.0000010 magnetization 37.7246219
augmentation part 142.4177496 magnetization 38.1262523
DIPCOR: dipole corrections for dipol
direction 1 min pos 131, direction 2 min pos 72, direction 3 min pos 191,
dipolmoment 357.022561 76.597721 -1548.163724 electrons x Angstroem
Tr[quadrupol] 3259.412254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 73476.670461 eV
added-field ion interaction -249487.522805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20086E+02 rms(broyden)= 0.20083E+02
rms(prec ) = 0.26455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
2.6223 0.7527 0.7527 0.5370 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -174657.19974515
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -232444.74388180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.75183564
PAW double counting = 45661.55764329 -44049.68498607
entropy T*S EENTRO = 0.00057446
eigenvalues EBANDS = -121537.66790589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121225.48792971 eV
energy without entropy = -121225.48850417 energy(sigma->0) = -121225.48812120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89599
total energy-change (2. order) : 0.3719073E+05 (-0.1056729E+04)
number of electron 674.0000009 magnetization 31.4597713
augmentation part 139.6501720 magnetization 35.8558749
DIPCOR: dipole corrections for dipol
direction 1 min pos 156, direction 2 min pos 85, direction 3 min pos 198,
dipolmoment -96.002223 212.206700 -1578.188448 electrons x Angstroem
Tr[quadrupol] 8182.670380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 73895.953066 eV
added-field ion interaction -221608.731580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13019E+02 rms(broyden)= 0.13017E+02
rms(prec ) = 0.18192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
2.6512 1.0308 1.0308 0.6308 0.4130 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -146359.12591451
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -221875.77616417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.44343896
PAW double counting = 44888.62332474 -43326.47585276
entropy T*S EENTRO = 0.00027323
eigenvalues EBANDS = -123148.94882625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84034.76118495 eV
energy without entropy = -84034.76145819 energy(sigma->0) = -84034.76127603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89590
total energy-change (2. order) : 0.1049352E+05 (-0.8733616E+02)
number of electron 674.0000010 magnetization 25.2513577
augmentation part 151.4234390 magnetization 30.5259925
DIPCOR: dipole corrections for dipol
direction 1 min pos 160, direction 2 min pos 87, direction 3 min pos 200,
dipolmoment -708.008824 -82.612836 -1961.023799 electrons x Angstroem
Tr[quadrupol] 10266.092522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 126469.112354 eV
added-field ion interaction -263761.529360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70786E+01 rms(broyden)= 0.70778E+01
rms(prec ) = 0.12757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
3.3337 1.4618 0.8302 0.8302 0.7952 0.4664 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -135938.76440572
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -206443.08373337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.48939248
PAW double counting = 45233.17644916 -43681.72741735
entropy T*S EENTRO = -0.00040709
eigenvalues EBANDS = -138446.83340042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73541.24498651 eV
energy without entropy = -73541.24457942 energy(sigma->0) = -73541.24485081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) :-0.2272430E+06 (-0.7215800E+03)
number of electron 674.0000007 magnetization 25.4999109
augmentation part 104.5338603 magnetization 28.2299455
DIPCOR: dipole corrections for dipol
direction 1 min pos 160, direction 2 min pos 87, direction 3 min pos 128,
dipolmoment -703.741286 -82.886167 -2178.344860 electrons x Angstroem
Tr[quadrupol] -17849.864620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 152412.995701 eV
added-field ion interaction -658221.177366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38659E+02 rms(broyden)= 0.38655E+02
rms(prec ) = 0.47462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
3.4001 1.6977 0.7667 0.7667 0.7496 0.4982 0.3468 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -504454.52906482
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -197733.59553397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.46255911
PAW double counting = 46157.44762002 -44251.64650467
entropy T*S EENTRO = -0.00302736
eigenvalues EBANDS = -6242.83612882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -300784.20154469 eV
energy without entropy = -300784.19851732 energy(sigma->0) = -300784.20053557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) :-0.6229925E+03 (-0.2074361E+04)
number of electron 674.0000006 magnetization 25.4857077
augmentation part 101.7429288 magnetization 27.7220541
DIPCOR: dipole corrections for dipol
direction 1 min pos 124, direction 2 min pos 69, direction 3 min pos 119,
dipolmoment -71.256978 -58.385138 -2097.546634 electrons x Angstroem
Tr[quadrupol] -21596.838409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 127987.863119 eV
added-field ion interaction -664914.982231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37031E+02 rms(broyden)= 0.37030E+02
rms(prec ) = 0.46580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
3.4053 1.6997 0.7657 0.7657 0.7491 0.4980 0.3470 0.0549 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -535573.46651243
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -198293.82694985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.65246260
PAW double counting = 46085.31255710 -44521.21884248
entropy T*S EENTRO = -0.00150088
eigenvalues EBANDS = 25153.85622796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -301407.19402218 eV
energy without entropy = -301407.19252129 energy(sigma->0) = -301407.19352188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) :-0.4642661E+04 (-0.1315790E+04)
number of electron 674.0000006 magnetization 24.8853757
augmentation part 102.6431252 magnetization 26.0560358
DIPCOR: dipole corrections for dipol
direction 1 min pos 120, direction 2 min pos 67, direction 3 min pos 118,
dipolmoment 129.217598 -154.570798 -2116.560740 electrons x Angstroem
Tr[quadrupol] -21981.616692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 131249.921857 eV
added-field ion interaction -677211.028950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38992E+02 rms(broyden)= 0.38992E+02
rms(prec ) = 0.48142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
3.4058 1.7188 0.7793 0.7793 0.7422 0.4955 0.3462 0.1107 0.0840 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -544607.45449376
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -198201.76172402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.99180933
PAW double counting = 46163.26384406 -44599.88196821
entropy T*S EENTRO = -0.00473900
eigenvalues EBANDS = 29453.49396564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306049.85477015 eV
energy without entropy = -306049.85003115 energy(sigma->0) = -306049.85319048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) : 0.1380371E+06 (-0.1091251E+05)
number of electron 674.0000010 magnetization 21.1268741
augmentation part 147.5132164 magnetization 24.5516814
DIPCOR: dipole corrections for dipol
direction 1 min pos 119, direction 2 min pos 66, direction 3 min pos 190,
dipolmoment 60.493567 -192.977495 -2299.025025 electrons x Angstroem
Tr[quadrupol] 4392.203562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 154651.318428 eV
added-field ion interaction -377290.845415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97757E+01 rms(broyden)= 0.97564E+01
rms(prec ) = 0.13712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
3.6128 1.8180 0.8327 0.8327 0.7705 0.4785 0.4785 0.3198 0.1297 0.1297
0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -221285.87438734
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -197332.83901857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.24948912
PAW double counting = 46111.20119327 -44549.46620416
entropy T*S EENTRO = 0.00004446
eigenvalues EBANDS = -156695.48785428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168012.71820169 eV
energy without entropy = -168012.71824615 energy(sigma->0) = -168012.71821651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) :-0.1727090E+06 ( 0.4629987E+03)
number of electron 674.0000007 magnetization 21.1733218
augmentation part 105.8974722 magnetization 23.0557305
DIPCOR: dipole corrections for dipol
direction 1 min pos 155, direction 2 min pos 84, direction 3 min pos 126,
dipolmoment -94.133074 206.098201 -2330.664470 electrons x Angstroem
Tr[quadrupol] -20268.401794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 159208.936523 eV
added-field ion interaction -718027.394871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10140E+03 rms(broyden)= 0.10139E+03
rms(prec ) = 0.10511E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
3.6937 1.8575 0.8241 0.8241 0.7438 0.4721 0.4721 0.3110 0.1350 0.1350
0.1215 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -557464.80574826
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -192971.05077304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.32421436
PAW double counting = 46936.96450480 -45369.76980991
entropy T*S EENTRO = -0.00228257
eigenvalues EBANDS = 2416.13083962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340721.71051920 eV
energy without entropy = -340721.70823663 energy(sigma->0) = -340721.70975834
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--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) : 0.3614607E+05 (-0.7348726E+03)
number of electron 674.0000006 magnetization 21.1446782
augmentation part 102.1297582 magnetization 21.8948327
DIPCOR: dipole corrections for dipol
direction 1 min pos 123, direction 2 min pos 68, direction 3 min pos 122,
dipolmoment -145.635770 -104.170711 -2155.639513 electrons x Angstroem
Tr[quadrupol] -22062.169012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 135848.933977 eV
added-field ion interaction -664181.028851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13272E+03 rms(broyden)= 0.13272E+03
rms(prec ) = 0.13617E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7412
3.6935 1.8574 0.8215 0.8215 0.7447 0.4712 0.4712 0.3104 0.1352 0.1352
0.1218 0.0405 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -526978.44227398
Ewald energy TEWEN = 356887.54790250
-Hartree energ DENC = -194003.34067483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.20617810
PAW double counting = 47221.62584643 -45654.16030243
entropy T*S EENTRO = -0.00050025
eigenvalues EBANDS = 9100.97106245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -304575.64212868 eV
energy without entropy = -304575.64162844 energy(sigma->0) = -304575.64196193
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--------------------------------------- Iteration 1( 19) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR in EDDIAG: call to ZHEEV/ZHEEVX/DSYEV/DSYEVX failed! error |
| code was 1 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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