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 2022.10.01 02:31:29
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 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
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
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
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
-----------------------------------------------------------------------------
| |
| ----> 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 0.667 0.669 0.008- 2 2.77 5 2.77 3 2.77 7 2.77 11 2.77 10 2.77 19 2.79 18 2.79
17 2.79
2 0.417 0.919 0.008- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.79 19 2.79
21 2.79
3 0.417 0.669 0.008- 12 2.77 2 2.77 14 2.77 1 2.77 4 2.77 7 2.77 26 2.79 19 2.79
25 2.80
4 0.167 0.919 0.008- 6 2.77 8 2.77 2 2.77 3 2.77 9 2.77 12 2.77 32 2.79 23 2.79
26 2.80
5 0.917 0.419 0.008- 10 2.77 16 2.77 1 2.77 7 2.77 6 2.77 8 2.77 18 2.79 24 2.79
20 2.79
6 0.917 0.169 0.008- 8 2.77 4 2.77 5 2.77 9 2.77 7 2.77 13 2.77 32 2.79 24 2.79
29 2.80
7 0.667 0.419 0.008- 13 2.77 14 2.77 5 2.77 1 2.77 3 2.77 6 2.77 18 2.79 29 2.79
25 2.80
8 0.167 0.169 0.008- 6 2.77 4 2.77 15 2.77 16 2.77 5 2.77 2 2.77 23 2.79 24 2.79
22 2.80
9 0.917 0.919 0.008- 10 2.77 11 2.77 12 2.77 13 2.77 4 2.77 6 2.77 30 2.79 28 2.79
32 2.79
10 0.917 0.669 0.008- 5 2.77 9 2.77 1 2.77 16 2.77 11 2.77 12 2.77 20 2.79 28 2.79
17 2.79
11 0.667 0.919 0.008- 2 2.77 9 2.77 1 2.77 15 2.77 10 2.77 13 2.77 21 2.79 30 2.79
17 2.79
12 0.167 0.669 0.008- 3 2.77 14 2.77 9 2.77 10 2.77 4 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.667 0.169 0.008- 7 2.77 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 30 2.79 29 2.79
31 2.80
14 0.417 0.419 0.008- 13 2.77 7 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 31 2.79
25 2.80
15 0.417 0.169 0.008- 16 2.77 2 2.77 8 2.77 11 2.77 14 2.77 13 2.77 22 2.79 21 2.79
31 2.80
16 0.167 0.419 0.008- 15 2.77 5 2.77 8 2.77 10 2.77 14 2.77 12 2.77 22 2.79 20 2.79
27 2.80
17 0.750 0.752 0.087- 38 2.76 36 2.76 40 2.76 20 2.77 21 2.77 19 2.77 18 2.77 28 2.77
30 2.77 10 2.79 11 2.79 1 2.79
18 0.750 0.502 0.087- 44 2.76 41 2.76 36 2.76 19 2.77 17 2.77 29 2.77 20 2.77 24 2.77
25 2.77 1 2.79 5 2.79 7 2.79
19 0.500 0.752 0.087- 45 2.76 41 2.76 38 2.76 18 2.77 17 2.77 26 2.77 21 2.77 23 2.77
25 2.77 1 2.79 2 2.79 3 2.79
20 0.000 0.502 0.087- 35 2.76 36 2.76 34 2.76 28 2.77 17 2.77 22 2.77 18 2.77 24 2.77
27 2.77 10 2.79 16 2.79 5 2.79
21 0.500 0.002 0.087- 39 2.76 38 2.76 37 2.76 30 2.77 17 2.77 22 2.77 19 2.77 23 2.77
31 2.77 11 2.79 15 2.79 2 2.79
22 0.251 0.252 0.087- 35 2.75 39 2.75 27 2.77 31 2.77 21 2.77 20 2.77 23 2.77 33 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.250 0.002 0.087- 45 2.76 39 2.76 46 2.76 32 2.77 24 2.77 19 2.77 21 2.77 22 2.77
26 2.77 8 2.79 4 2.79 2 2.79
24 0.000 0.252 0.087- 44 2.76 35 2.76 46 2.76 32 2.77 23 2.77 18 2.77 20 2.77 29 2.77
22 2.77 6 2.79 8 2.79 5 2.79
25 0.500 0.502 0.087- 41 2.76 43 2.76 42 2.76 29 2.77 31 2.77 27 2.77 26 2.77 18 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.251 0.752 0.087- 47 2.75 45 2.76 27 2.77 25 2.77 43 2.77 19 2.77 28 2.77 23 2.77
32 2.77 3 2.79 12 2.79 4 2.80
27 0.251 0.502 0.087- 34 2.75 33 2.76 25 2.77 31 2.77 26 2.77 22 2.77 43 2.77 28 2.77
20 2.77 14 2.79 12 2.80 16 2.80
28 0.000 0.752 0.087- 34 2.76 40 2.76 47 2.76 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
27 2.77 12 2.79 10 2.79 9 2.79
29 0.750 0.253 0.087- 48 2.75 44 2.76 25 2.77 31 2.77 18 2.77 30 2.77 42 2.77 24 2.77
32 2.77 7 2.79 13 2.79 6 2.80
30 0.750 0.002 0.087- 37 2.75 40 2.76 48 2.76 21 2.77 17 2.77 29 2.77 32 2.77 28 2.77
31 2.77 13 2.79 9 2.79 11 2.79
31 0.500 0.253 0.087- 37 2.75 33 2.76 29 2.77 25 2.77 27 2.77 22 2.77 42 2.77 30 2.77
21 2.77 14 2.79 13 2.80 15 2.80
32 0.000 0.002 0.087- 47 2.75 48 2.76 46 2.76 24 2.77 23 2.77 30 2.77 28 2.77 26 2.77
29 2.77 6 2.79 4 2.79 9 2.79
33 0.334 0.336 0.164- 42 2.76 31 2.76 43 2.76 27 2.76 37 2.77 34 2.77 22 2.77 39 2.78
35 2.78 51 2.79 50 2.79 49 2.83
34 0.084 0.586 0.164- 27 2.75 28 2.76 20 2.76 40 2.77 36 2.77 47 2.77 33 2.77 43 2.77
35 2.77 51 2.80 55 2.80 53 2.80
35 0.084 0.336 0.164- 22 2.75 20 2.76 24 2.76 39 2.77 46 2.77 36 2.77 44 2.77 34 2.77
33 2.78 51 2.80 58 2.80 57 2.80
36 0.834 0.586 0.164- 17 2.76 20 2.76 18 2.76 41 2.77 34 2.77 38 2.77 44 2.77 35 2.77
40 2.77 58 2.80 64 2.80 55 2.81
37 0.584 0.086 0.164- 31 2.75 30 2.75 21 2.76 40 2.77 48 2.77 38 2.77 33 2.77 42 2.77
39 2.77 50 2.80 56 2.80 52 2.81
38 0.584 0.836 0.164- 17 2.76 21 2.76 19 2.76 41 2.77 45 2.77 36 2.77 37 2.77 39 2.77
40 2.77 61 2.80 64 2.80 56 2.81
39 0.334 0.086 0.164- 22 2.75 21 2.76 23 2.76 35 2.77 46 2.77 38 2.77 45 2.77 37 2.77
33 2.78 50 2.80 57 2.80 61 2.81
40 0.834 0.836 0.164- 28 2.76 30 2.76 17 2.76 37 2.77 34 2.77 47 2.77 48 2.77 38 2.77
36 2.77 56 2.80 55 2.80 54 2.81
41 0.584 0.586 0.164- 18 2.76 19 2.76 25 2.76 42 2.77 43 2.77 44 2.77 36 2.77 38 2.77
45 2.77 62 2.80 60 2.81 64 2.81
42 0.583 0.336 0.165- 43 2.76 33 2.76 25 2.76 41 2.77 31 2.77 29 2.77 44 2.77 37 2.77
48 2.78 52 2.79 60 2.81 49 2.82
43 0.335 0.585 0.165- 42 2.76 33 2.76 25 2.76 41 2.77 27 2.77 26 2.77 45 2.77 34 2.77
47 2.78 53 2.79 62 2.80 49 2.82
44 0.834 0.336 0.164- 18 2.76 24 2.76 29 2.76 48 2.77 41 2.77 46 2.77 36 2.77 42 2.77
35 2.77 59 2.80 60 2.81 58 2.81
45 0.334 0.836 0.164- 19 2.76 23 2.76 26 2.76 47 2.77 41 2.77 38 2.77 46 2.77 43 2.77
39 2.77 63 2.80 62 2.80 61 2.81
46 0.084 0.086 0.164- 23 2.76 24 2.76 32 2.76 47 2.77 48 2.77 35 2.77 39 2.77 44 2.77
45 2.77 59 2.80 63 2.80 57 2.81
47 0.084 0.836 0.164- 26 2.75 32 2.75 28 2.76 45 2.77 46 2.77 34 2.77 40 2.77 48 2.77
43 2.78 53 2.80 54 2.80 63 2.81
48 0.834 0.086 0.164- 29 2.75 32 2.76 30 2.76 44 2.77 46 2.77 37 2.77 40 2.77 47 2.77
42 2.78 52 2.80 54 2.80 59 2.81
49 0.418 0.420 0.245- 62 2.78 53 2.78 60 2.78 52 2.78 51 2.78 50 2.78 42 2.82 43 2.82
33 2.83
50 0.418 0.169 0.243- 61 2.77 56 2.77 57 2.77 52 2.78 51 2.78 49 2.78 33 2.79 37 2.80
39 2.80
51 0.167 0.420 0.243- 58 2.76 57 2.77 55 2.77 53 2.78 50 2.78 49 2.78 33 2.79 34 2.80
35 2.80
52 0.668 0.169 0.243- 54 2.77 59 2.77 56 2.77 50 2.78 49 2.78 60 2.78 42 2.79 48 2.80
37 2.81
53 0.167 0.670 0.243- 54 2.76 63 2.77 55 2.77 49 2.78 51 2.78 62 2.78 43 2.79 47 2.80
34 2.80
54 0.918 0.920 0.243- 53 2.76 52 2.77 59 2.77 63 2.77 55 2.77 56 2.77 47 2.80 48 2.80
40 2.81
55 0.917 0.670 0.243- 56 2.77 64 2.77 51 2.77 53 2.77 54 2.77 58 2.77 40 2.80 34 2.80
36 2.81
56 0.668 0.919 0.243- 55 2.77 64 2.77 50 2.77 52 2.77 61 2.77 54 2.77 40 2.80 37 2.80
38 2.81
57 0.168 0.169 0.243- 63 2.77 59 2.77 51 2.77 50 2.77 58 2.77 61 2.77 39 2.80 35 2.80
46 2.81
58 0.918 0.419 0.243- 60 2.76 51 2.76 59 2.77 57 2.77 64 2.77 55 2.77 36 2.80 35 2.80
44 2.81
59 0.918 0.170 0.243- 60 2.77 58 2.77 52 2.77 57 2.77 54 2.77 63 2.77 46 2.80 44 2.80
48 2.81
60 0.668 0.420 0.244- 58 2.76 64 2.77 59 2.77 62 2.78 49 2.78 52 2.78 44 2.81 42 2.81
41 2.81
61 0.418 0.919 0.243- 62 2.76 50 2.77 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 39 2.81
45 2.81
62 0.418 0.670 0.243- 61 2.76 64 2.77 63 2.77 60 2.78 49 2.78 53 2.78 41 2.80 45 2.80
43 2.80
63 0.168 0.920 0.243- 53 2.77 61 2.77 57 2.77 62 2.77 54 2.77 59 2.77 46 2.80 45 2.80
47 2.81
64 0.668 0.670 0.243- 62 2.77 55 2.77 60 2.77 56 2.77 61 2.77 58 2.77 36 2.80 38 2.80
41 2.81
65 0.532 0.440 0.366- 67 1.59 69 1.80 68 2.02 70 2.03
66 0.419 0.636 0.411- 68 1.11
67 0.648 0.391 0.405- 70 1.06 65 1.59
68 0.445 0.647 0.375- 66 1.11 65 2.02
69 0.382 0.429 0.348- 65 1.80
70 0.583 0.447 0.433- 67 1.06 65 2.03
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 : 3092.6651
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052075000 0.000000000
5.543449500 9.601536180 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052404000 0.000000000 0.000000000 0.034420559
length of vectors
11.086899000 11.086898997 29.052404000 0.104150001 0.104150001 0.034420559
position of ions in fractional coordinates (direct lattice)
0.667062660 0.669004800 0.007874850
0.417092830 0.919001970 0.007867110
0.417048140 0.669028250 0.007873550
0.167045940 0.919080180 0.007866340
0.917066110 0.419028090 0.007868100
0.917159200 0.168977490 0.007865780
0.667085010 0.418988060 0.007877390
0.167039990 0.168985400 0.007860620
0.917060440 0.918994490 0.007872660
0.917078150 0.668998320 0.007878400
0.667061480 0.919014250 0.007877910
0.167091310 0.669014730 0.007878280
0.667077240 0.169028360 0.007880950
0.417079010 0.419013010 0.007897000
0.417030740 0.169012530 0.007871130
0.167080000 0.418973020 0.007872840
0.750437200 0.752358010 0.086702870
0.750399120 0.502389070 0.086660830
0.500469280 0.752320110 0.086658750
0.000428440 0.502414580 0.086649260
0.500479030 0.002364810 0.086652820
0.250592270 0.252499630 0.086674400
0.250379120 0.002392850 0.086650750
0.000426550 0.252321440 0.086655470
0.500370750 0.502257090 0.086836560
0.250608100 0.752047420 0.086706760
0.250605180 0.502284900 0.086796000
0.000449020 0.752316440 0.086654200
0.750075590 0.252554110 0.086728200
0.750390100 0.002386350 0.086655490
0.500375580 0.252540720 0.086809990
0.000443960 0.002398170 0.086652360
0.334471680 0.336292830 0.164440120
0.083990950 0.586056580 0.163941600
0.084150540 0.335721390 0.163850670
0.834082830 0.585830030 0.164030970
0.584209720 0.085874390 0.163956200
0.584027350 0.835897760 0.164028590
0.333945320 0.085977950 0.163877810
0.834166990 0.836052080 0.163998660
0.584120000 0.585887710 0.164086050
0.583347040 0.336494130 0.164651250
0.334556570 0.585311740 0.164564610
0.833828550 0.335876530 0.163971990
0.334042740 0.835745020 0.163939730
0.084018210 0.085919780 0.164075090
0.084294010 0.835977090 0.163881630
0.833989190 0.086251620 0.163912740
0.417849590 0.419769310 0.244770500
0.417991010 0.168860950 0.242949910
0.167122230 0.419652510 0.242896210
0.668433880 0.168936700 0.243136970
0.167253060 0.670206910 0.243040420
0.917988970 0.919701600 0.243155800
0.917481600 0.669800420 0.243190340
0.668046250 0.919231870 0.243206670
0.167829730 0.169436960 0.243227860
0.917862780 0.419437030 0.243215170
0.917923120 0.169599350 0.243279250
0.668470720 0.419744270 0.243614490
0.417831300 0.919436970 0.243221800
0.418172510 0.670119360 0.243451240
0.167988850 0.919590050 0.243234620
0.667987590 0.669595970 0.243328810
0.531680210 0.439789920 0.365922740
0.419394170 0.636089740 0.411482780
0.648153010 0.390613570 0.404700200
0.445370430 0.647151640 0.375249450
0.382183980 0.428914540 0.347648530
0.582852750 0.446588090 0.432570890
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: 7 7 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.012885221 -0.007439286 0.000000000 0.142857143 -0.000000000 0.000000000
0.000000000 0.014878572 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.034420559 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878572 0.014878572 0.034420559
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= 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 = 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 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
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 13.100930 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 = 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 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052075000 0.000000000
5.543449500 9.601536180 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052404000 0.000000000 0.000000000 0.034420559
length of vectors
11.086899000 11.086898997 29.052404000 0.104150001 0.104150001 0.034420559
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 -0.05951429 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)
0.66706266 0.66900480 0.00787485
0.41709283 0.91900197 0.00786711
0.41704814 0.66902825 0.00787355
0.16704594 0.91908018 0.00786634
0.91706611 0.41902809 0.00786810
0.91715920 0.16897749 0.00786578
0.66708501 0.41898806 0.00787739
0.16703999 0.16898540 0.00786062
0.91706044 0.91899449 0.00787266
0.91707815 0.66899832 0.00787840
0.66706148 0.91901425 0.00787791
0.16709131 0.66901473 0.00787828
0.66707724 0.16902836 0.00788095
0.41707901 0.41901301 0.00789700
0.41703074 0.16901253 0.00787113
0.16708000 0.41897302 0.00787284
0.75043720 0.75235801 0.08670287
0.75039912 0.50238907 0.08666083
0.50046928 0.75232011 0.08665875
0.00042844 0.50241458 0.08664926
0.50047903 0.00236481 0.08665282
0.25059227 0.25249963 0.08667440
0.25037912 0.00239285 0.08665075
0.00042655 0.25232144 0.08665547
0.50037075 0.50225709 0.08683656
0.25060810 0.75204742 0.08670676
0.25060518 0.50228490 0.08679600
0.00044902 0.75231644 0.08665420
0.75007559 0.25255411 0.08672820
0.75039010 0.00238635 0.08665549
0.50037558 0.25254072 0.08680999
0.00044396 0.00239817 0.08665236
0.33447168 0.33629283 0.16444012
0.08399095 0.58605658 0.16394160
0.08415054 0.33572139 0.16385067
0.83408283 0.58583003 0.16403097
0.58420972 0.08587439 0.16395620
0.58402735 0.83589776 0.16402859
0.33394532 0.08597795 0.16387781
0.83416699 0.83605208 0.16399866
0.58412000 0.58588771 0.16408605
0.58334704 0.33649413 0.16465125
0.33455657 0.58531174 0.16456461
0.83382855 0.33587653 0.16397199
0.33404274 0.83574502 0.16393973
0.08401821 0.08591978 0.16407509
0.08429401 0.83597709 0.16388163
0.83398919 0.08625162 0.16391274
0.41784959 0.41976931 0.24477050
0.41799101 0.16886095 0.24294991
0.16712223 0.41965251 0.24289621
0.66843388 0.16893670 0.24313697
0.16725306 0.67020691 0.24304042
0.91798897 0.91970160 0.24315580
0.91748160 0.66980042 0.24319034
0.66804625 0.91923187 0.24320667
0.16782973 0.16943696 0.24322786
0.91786278 0.41943703 0.24321517
0.91792312 0.16959935 0.24327925
0.66847072 0.41974427 0.24361449
0.41783130 0.91943697 0.24322180
0.41817251 0.67011936 0.24345124
0.16798885 0.91959005 0.24323462
0.66798759 0.66959597 0.24332881
0.53168021 0.43978992 0.36592274
0.41939417 0.63608974 0.41148278
0.64815301 0.39061357 0.40470020
0.44537043 0.64715164 0.37524945
0.38218398 0.42891454 0.34764853
0.58285275 0.44658809 0.43257089
position of ions in cartesian coordinates (Angst):
11.10425066 6.42347379 0.22878332
9.71870709 8.82383066 0.22855846
8.33249492 6.42369895 0.22874556
6.94689603 8.82458160 0.22853609
12.49028039 4.02331337 0.22858722
11.10516960 1.62244348 0.22851982
9.71854328 4.02292902 0.22885712
2.78871753 1.62251943 0.22836991
15.26175602 8.82375884 0.22871970
13.87611123 6.42341157 0.22888646
12.49015234 8.82394857 0.22887222
5.56117385 6.42356914 0.22888297
8.33281816 1.62293191 0.22896054
6.94689032 4.02316858 0.22942683
5.56049012 1.62277992 0.22867525
4.17495486 4.02278461 0.22872493
12.49068008 7.22379265 2.51892681
11.10456769 4.82370683 2.51770544
9.71910090 7.22342876 2.51764502
2.78985992 4.82395177 2.51736931
5.56186966 0.02270581 2.51747273
4.17801014 2.42438433 2.51809969
2.78919266 0.02297504 2.51741260
1.40346028 2.42267344 2.51754972
8.33179678 4.82243962 2.52281082
6.94740359 7.22081051 2.51903982
5.56282530 4.82270664 2.52163246
4.17540643 7.22339352 2.51751283
9.71603326 2.42490742 2.51966270
8.33272786 0.02291263 2.51755030
6.94756025 2.42477886 2.52203890
0.01821627 0.02302612 2.51745937
5.57247605 3.22892777 4.77738080
4.17997423 5.62704346 4.76289760
2.79402311 3.22344107 4.76025586
12.49491128 5.62486823 4.76549401
6.95311450 0.82452606 4.76332176
11.10880926 8.02590259 4.76542486
4.17903246 0.82552040 4.76104434
13.88293765 8.02738429 4.76455533
9.72391838 5.62542204 4.76709422
8.33284793 3.23086056 4.78351463
6.95384097 5.61989185 4.78099753
11.10648750 3.22493065 4.76378050
8.33640843 8.02443605 4.76284327
1.40779337 0.82496188 4.76677580
5.56875596 8.02666428 4.76115532
9.72448542 0.82814805 4.76205914
6.95962617 4.03043022 7.11117145
5.57029626 1.62132452 7.05827894
4.17918978 4.02930876 7.05671882
8.34735098 1.62205184 7.06371348
5.56957594 6.43501589 7.06090847
15.27597037 8.83054819 7.06426054
13.88503064 6.43111297 7.06526401
12.50227675 8.82603806 7.06573843
2.79997650 1.62685510 7.06635405
12.50137993 4.02723982 7.06598538
11.11708635 1.62841430 7.06784706
9.73809852 4.03018979 7.07758658
9.72930583 8.82800733 7.06617800
8.35100921 6.43417528 7.07284378
6.96017642 8.82947714 7.06655045
11.11778239 6.42914993 7.06928689
8.33263800 4.22265883 10.63093528
8.17591216 6.10743865 11.95456396
9.35135356 3.75049032 11.75751371
8.52522941 6.21364989 10.90189862
6.61490128 4.11823847 10.10002554
8.93766810 4.28793170 12.56722425
--------------------------------------------------------------------------------------------------------
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 274634. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 55002. kBytes
fftplans : 13817. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 159456. 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 4774 (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 : 65216
total energy-change (2. order) : 0.9568039E+03 (-0.4335728E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 7, direction 2 min pos 7, direction 3 min pos 139,
dipolmoment -11.403246 -13.158885 56.576420 electrons x Angstroem
Tr[quadrupol] -1384.425535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 101.775267 eV
added-field ion interaction 15646.355477 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17079.67983882
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -399790.26764148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.43783877
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00120295
eigenvalues EBANDS = -16448.35938644
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.80389537 eV
energy without entropy = 956.80269242 energy(sigma->0) = 956.80349438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 65984
total energy-change (2. order) :-0.4336203E+04 (-0.4129926E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 7, direction 2 min pos 7, direction 3 min pos 139,
dipolmoment -11.403246 -13.158885 56.576420 electrons x Angstroem
Tr[quadrupol] -1384.425535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 101.775267 eV
added-field ion interaction 15646.355477 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17079.67983882
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -399790.26764148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.43783877
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00019158
eigenvalues EBANDS = -20784.56057649
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3379.39868921 eV
energy without entropy = -3379.39849763 energy(sigma->0) = -3379.39862535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 76648
total energy-change (2. order) :-0.3118162E+03 (-0.2877715E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 7, direction 2 min pos 7, direction 3 min pos 139,
dipolmoment -11.403246 -13.158885 56.576420 electrons x Angstroem
Tr[quadrupol] -1384.425535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 101.775267 eV
added-field ion interaction 15646.355477 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17079.67983882
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -399790.26764148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.43783877
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00284478
eigenvalues EBANDS = -21096.37984874
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3691.21492510 eV
energy without entropy = -3691.21776988 energy(sigma->0) = -3691.21587336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 76816
total energy-change (2. order) :-0.1974402E+02 (-0.1867320E+02)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 7, direction 2 min pos 7, direction 3 min pos 139,
dipolmoment -11.403246 -13.158885 56.576420 electrons x Angstroem
Tr[quadrupol] -1384.425535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 101.775267 eV
added-field ion interaction 15646.355477 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17079.67983882
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -399790.26764148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.43783877
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00307415
eigenvalues EBANDS = -21116.11795400
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3710.95894929 eV
energy without entropy = -3710.95587514 energy(sigma->0) = -3710.95792457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 78320
total energy-change (2. order) :-0.1448868E+01 (-0.1415305E+01)
number of electron 666.0000009 magnetization 66.0659164
augmentation part 152.6242589 magnetization 55.1143107
DIPCOR: dipole corrections for dipol
direction 1 min pos 7, direction 2 min pos 7, direction 3 min pos 139,
dipolmoment -11.403246 -13.158885 56.576420 electrons x Angstroem
Tr[quadrupol] -1384.425535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 101.775267 eV
added-field ion interaction 15646.355477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38017E+02 rms(broyden)= 0.38016E+02
rms(prec ) = 0.50051E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17079.67983882
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -399790.26764148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.43783877
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00269836
eigenvalues EBANDS = -21117.56719774
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3712.40781724 eV
energy without entropy = -3712.40511888 energy(sigma->0) = -3712.40691779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 87008
total energy-change (2. order) : 0.5219373E+04 (-0.5142943E+03)
number of electron 666.0000010 magnetization 62.0112902
augmentation part 166.6526201 magnetization 54.3638059
DIPCOR: dipole corrections for dipol
direction 1 min pos 73, direction 2 min pos 40, direction 3 min pos 144,
dipolmoment -108.340605 -127.232688 180.308094 electrons x Angstroem
Tr[quadrupol] 381.766748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 1758.102470 eV
added-field ion interaction 49058.745414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18561E+02 rms(broyden)= 0.18561E+02
rms(prec ) = 0.21650E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8356
0.8356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 52148.39697810
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -398016.68314421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.05984556
PAW double counting = 56351.30204707 -54739.76032949
entropy T*S EENTRO = 0.00047123
eigenvalues EBANDS = -52498.00019473
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.96515675 eV
energy without entropy = 1506.96468552 energy(sigma->0) = 1506.96499968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 87196
total energy-change (2. order) : 0.5450189E+04 (-0.1851962E+03)
number of electron 666.0000012 magnetization 56.7372975
augmentation part 194.9947199 magnetization 53.5335193
DIPCOR: dipole corrections for dipol
direction 1 min pos 75, direction 2 min pos 41, direction 3 min pos 151,
dipolmoment -215.124826 -88.257369 164.945394 electrons x Angstroem
Tr[quadrupol] 978.508131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2366.153248 eV
added-field ion interaction 43172.958026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11552E+02 rms(broyden)= 0.11552E+02
rms(prec ) = 0.15139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46870.66036862
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -400170.13781532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.76018561
PAW double counting = 61838.33511935 -60283.39714609
entropy T*S EENTRO = -0.00015190
eigenvalues EBANDS = -39538.71577664
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6957.15426685 eV
energy without entropy = 6957.15441875 energy(sigma->0) = 6957.15431748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 87973
total energy-change (2. order) :-0.9810842E+03 ( 0.1910638E+03)
number of electron 666.0000011 magnetization 54.9887348
augmentation part 185.7703796 magnetization 50.0147399
DIPCOR: dipole corrections for dipol
direction 1 min pos 79, direction 2 min pos 43, direction 3 min pos 152,
dipolmoment -25.822185 -1.678913 228.786772 electrons x Angstroem
Tr[quadrupol] 1295.275667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 1539.257525 eV
added-field ion interaction 59198.767878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13569E+02 rms(broyden)= 0.13568E+02
rms(prec ) = 0.16861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
1.0507 1.0507 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 62069.57449731
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -407216.01378301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.35754799
PAW double counting = 71839.53268066 -70296.57636837
entropy T*S EENTRO = -0.00238061
eigenvalues EBANDS = -48672.45160313
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5976.07007407 eV
energy without entropy = 5976.07245467 energy(sigma->0) = 5976.07086760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) : 0.3865499E+03 ( 0.2057678E+03)
number of electron 666.0000012 magnetization 56.2225481
augmentation part 193.9430945 magnetization 51.9329628
DIPCOR: dipole corrections for dipol
direction 1 min pos 80, direction 2 min pos 44, direction 3 min pos 152,
dipolmoment 51.864621 41.930971 255.773424 electrons x Angstroem
Tr[quadrupol] 1544.285784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2029.102865 eV
added-field ion interaction 66182.822435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16485E+02 rms(broyden)= 0.16485E+02
rms(prec ) = 0.18851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
1.1203 1.1203 0.6079 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 69543.47439487
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -407514.39514016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.23929766
PAW double counting = 71950.17079230 -70402.80843957
entropy T*S EENTRO = 0.00129196
eigenvalues EBANDS = -55465.71175350
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6362.61992677 eV
energy without entropy = 6362.61863481 energy(sigma->0) = 6362.61949612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.1774004E+03 ( 0.2832424E+02)
number of electron 666.0000012 magnetization 42.3425215
augmentation part 196.6177330 magnetization 38.4307202
DIPCOR: dipole corrections for dipol
direction 1 min pos 80, direction 2 min pos 44, direction 3 min pos 153,
dipolmoment 51.762291 41.404549 243.206006 electrons x Angstroem
Tr[quadrupol] 1341.640319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 1845.445719 eV
added-field ion interaction 62219.386074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24817E+02 rms(broyden)= 0.24817E+02
rms(prec ) = 0.26679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
1.6411 1.6411 0.8328 0.8328 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 65396.38088788
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -407270.49420327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.88069975
PAW double counting = 71825.10651109 -70293.71681274
entropy T*S EENTRO = 0.00161970
eigenvalues EBANDS = -51721.58862005
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6185.21956557 eV
energy without entropy = 6185.21794587 energy(sigma->0) = 6185.21902567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) : 0.1403261E+04 ( 0.5833692E+03)
number of electron 666.0000012 magnetization 33.3926269
augmentation part 193.8358309 magnetization 30.4562583
DIPCOR: dipole corrections for dipol
direction 1 min pos 81, direction 2 min pos 45, direction 3 min pos 151,
dipolmoment 134.856434 94.466523 431.715018 electrons x Angstroem
Tr[quadrupol] 3081.525778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 6201.786421 eV
added-field ion interaction 112974.730574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10797E+02 rms(broyden)= 0.10797E+02
rms(prec ) = 0.14103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
3.4895 1.0626 1.0626 0.6595 0.6595 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 120508.06609011
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -414482.88272633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60774555
PAW double counting = 78566.07672719 -76947.83432167
entropy T*S EENTRO = -0.00114173
eigenvalues EBANDS = -98346.20084181
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7588.48101452 eV
energy without entropy = 7588.48215625 energy(sigma->0) = 7588.48139510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) : 0.1340824E+04 ( 0.5089016E+03)
number of electron 666.0000012 magnetization 33.1180512
augmentation part 201.7808603 magnetization 31.1042180
DIPCOR: dipole corrections for dipol
direction 1 min pos 81, direction 2 min pos 46, direction 3 min pos 150,
dipolmoment 165.169332 143.851817 563.617423 electrons x Angstroem
Tr[quadrupol] 4371.337288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 10621.912529 eV
added-field ion interaction 149141.482357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10433E+02 rms(broyden)= 0.10433E+02
rms(prec ) = 0.11804E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
3.5709 1.0431 1.0431 0.6715 0.6715 0.3606 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 161094.94398100
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -418609.68647266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.71676756
PAW double counting = 84155.67483362 -82505.34075228
entropy T*S EENTRO = -0.00148173
eigenvalues EBANDS = -133539.65174072
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8929.30461801 eV
energy without entropy = 8929.30609974 energy(sigma->0) = 8929.30511192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) : 0.3586905E+03 ( 0.3509375E+03)
number of electron 666.0000012 magnetization 32.4375990
augmentation part 203.0787802 magnetization 30.8901929
DIPCOR: dipole corrections for dipol
direction 1 min pos 81, direction 2 min pos 46, direction 3 min pos 150,
dipolmoment 165.264170 144.020753 567.373649 electrons x Angstroem
Tr[quadrupol] 4405.907583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 10747.573735 eV
added-field ion interaction 150135.282519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11693E+02 rms(broyden)= 0.11693E+02
rms(prec ) = 0.12937E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
3.3118 1.2295 1.2295 0.5480 0.5480 0.7061 0.5624 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 162214.40534920
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -418763.29055967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.99978121
PAW double counting = 84353.47879768 -82701.94120947
entropy T*S EENTRO = 0.00182784
eigenvalues EBANDS = -134149.30835643
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9287.99511358 eV
energy without entropy = 9287.99328574 energy(sigma->0) = 9287.99450430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.3326634E+03 ( 0.4398679E+02)
number of electron 666.0000013 magnetization 31.0700029
augmentation part 207.3054616 magnetization 29.1989373
DIPCOR: dipole corrections for dipol
direction 1 min pos 80, direction 2 min pos 46, direction 3 min pos 149,
dipolmoment 115.616906 143.913625 581.761603 electrons x Angstroem
Tr[quadrupol] 4645.527748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 10820.099883 eV
added-field ion interaction 155642.679335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12357E+02 rms(broyden)= 0.12357E+02
rms(prec ) = 0.13131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
3.4010 1.1516 1.1516 0.6151 0.6151 0.7125 0.6847 0.4732 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 167794.32831265
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -417988.52867622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61821370
PAW double counting = 83231.29599428 -81581.24732382
entropy T*S EENTRO = -0.00093199
eigenvalues EBANDS = -140828.78333828
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8955.33173354 eV
energy without entropy = 8955.33266553 energy(sigma->0) = 8955.33204420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) : 0.1429500E+03 ( 0.1677979E+03)
number of electron 666.0000013 magnetization 26.6077195
augmentation part 207.6334843 magnetization 24.8069402
DIPCOR: dipole corrections for dipol
direction 1 min pos 80, direction 2 min pos 46, direction 3 min pos 149,
dipolmoment 115.724479 144.281573 602.555281 electrons x Angstroem
Tr[quadrupol] 4837.194343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 11538.902783 eV
added-field ion interaction 161205.367068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13602E+02 rms(broyden)= 0.13602E+02
rms(prec ) = 0.14275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
3.5900 1.2547 1.2547 0.9101 0.9101 0.6374 0.6374 0.7085 0.5571 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 174075.81894573
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -418317.76324884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19756026
PAW double counting = 83278.21588718 -81623.86292521
entropy T*S EENTRO = -0.00022205
eigenvalues EBANDS = -146642.97371584
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9098.28176445 eV
energy without entropy = 9098.28198650 energy(sigma->0) = 9098.28183847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.6578710E+03 (-0.2179913E+03)
number of electron 666.0000013 magnetization 21.2762977
augmentation part 207.9153967 magnetization 19.9440206
DIPCOR: dipole corrections for dipol
direction 1 min pos 80, direction 2 min pos 45, direction 3 min pos 148,
dipolmoment 92.640069 104.497656 673.206503 electrons x Angstroem
Tr[quadrupol] 5605.824355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 13727.028138 eV
added-field ion interaction 182074.220244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15945E+02 rms(broyden)= 0.15945E+02
rms(prec ) = 0.16288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
4.6059 1.9206 1.9206 1.0464 1.0464 0.6317 0.6317 0.8205 0.5488 0.5488
0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 197132.79747713
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -418508.87124245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95816507
PAW double counting = 82102.88079322 -80445.38683670
entropy T*S EENTRO = 0.00030742
eigenvalues EBANDS = -170165.61734092
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8440.41080598 eV
energy without entropy = 8440.41049856 energy(sigma->0) = 8440.41070351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.1248648E+03 ( 0.2500022E+02)
number of electron 666.0000013 magnetization 20.2878794
augmentation part 207.8315137 magnetization 18.7308461
DIPCOR: dipole corrections for dipol
direction 1 min pos 79, direction 2 min pos 45, direction 3 min pos 148,
dipolmoment 44.505419 105.762454 745.836086 electrons x Angstroem
Tr[quadrupol] 6347.426822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 16534.648513 eV
added-field ion interaction 201716.136417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20529E+02 rms(broyden)= 0.20529E+02
rms(prec ) = 0.20740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
5.2236 2.0317 2.0317 1.0214 1.0214 0.2133 0.6344 0.6344 0.8354 0.5206
0.5206 0.5195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 219582.33402529
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -418679.46173762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96671041
PAW double counting = 80485.73863576 -78826.43115676
entropy T*S EENTRO = -0.00134951
eigenvalues EBANDS = -192573.24864274
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8315.54596805 eV
energy without entropy = 8315.54731756 energy(sigma->0) = 8315.54641789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) : 0.1863813E+02 ( 0.2486287E+02)
number of electron 666.0000013 magnetization 19.0689790
augmentation part 209.0205996 magnetization 17.5216843
DIPCOR: dipole corrections for dipol
direction 1 min pos 79, direction 2 min pos 45, direction 3 min pos 148,
dipolmoment 45.155528 106.151520 755.014217 electrons x Angstroem
Tr[quadrupol] 6450.630979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 16938.642072 eV
added-field ion interaction 204198.187664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21554E+02 rms(broyden)= 0.21554E+02
rms(prec ) = 0.21768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
5.4619 2.2743 2.2743 1.0546 1.0546 0.9870 0.6156 0.6156 0.6858 0.6858
0.5498 0.5498 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 222468.37883108
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -418592.78131547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47342502
PAW double counting = 80044.30395018 -78392.27837210
entropy T*S EENTRO = -0.00187224
eigenvalues EBANDS = -195518.56003564
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8334.18409406 eV
energy without entropy = 8334.18596629 energy(sigma->0) = 8334.18471813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 87990
total energy-change (2. order) :-0.5637006E+01 ( 0.8484431E+02)
number of electron 666.0000013 magnetization 18.7396777
augmentation part 210.5227908 magnetization 17.6994459
DIPCOR: dipole corrections for dipol
direction 1 min pos 79, direction 2 min pos 45, direction 3 min pos 148,
dipolmoment 45.975517 106.461931 760.795676 electrons x Angstroem
Tr[quadrupol] 6553.836229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 17197.176599 eV
added-field ion interaction 205761.769201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24072E+02 rms(broyden)= 0.24072E+02
rms(prec ) = 0.24315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
5.8541 2.4112 2.4112 0.2134 1.0453 1.0453 1.0266 0.8617 0.8617 0.6345
0.6345 0.5378 0.5378 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 224290.49489545
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -417954.15307892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11975064
PAW double counting = 78882.91326401 -77238.60148629
entropy T*S EENTRO = -0.00041209
eigenvalues EBANDS = -197974.87532798
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8328.54708805 eV
energy without entropy = 8328.54750014 energy(sigma->0) = 8328.54722541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.4240119E+02 ( 0.4607144E+02)
number of electron 666.0000013 magnetization 18.9619028
augmentation part 211.2513887 magnetization 17.6769300
DIPCOR: dipole corrections for dipol
direction 1 min pos 79, direction 2 min pos 45, direction 3 min pos 148,
dipolmoment 45.996585 106.303705 758.870882 electrons x Angstroem
Tr[quadrupol] 6562.009129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 17111.346031 eV
added-field ion interaction 205241.283099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25906E+02 rms(broyden)= 0.25906E+02
rms(prec ) = 0.26173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
5.8391 2.4703 2.4703 1.0502 1.0502 0.9383 0.9383 0.9478 0.6353 0.6353
0.6103 0.5341 0.5341 0.2134 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 223684.17822520
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -417369.44196451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13119298
PAW double counting = 78149.04426117 -76503.91488522
entropy T*S EENTRO = -0.00056931
eigenvalues EBANDS = -197995.49984912
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8286.14589441 eV
energy without entropy = 8286.14646372 energy(sigma->0) = 8286.14608418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.6835092E+02 ( 0.5820680E+02)
number of electron 666.0000013 magnetization 19.0845673
augmentation part 212.1841531 magnetization 17.9655190
DIPCOR: dipole corrections for dipol
direction 1 min pos 79, direction 2 min pos 45, direction 3 min pos 148,
dipolmoment 45.980455 106.111123 748.890158 electrons x Angstroem
Tr[quadrupol] 6487.341564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 16673.170802 eV
added-field ion interaction 202541.880464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28049E+02 rms(broyden)= 0.28049E+02
rms(prec ) = 0.28343E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
5.6688 2.6025 2.6025 1.0611 1.0611 1.0144 1.0144 0.9166 0.6458 0.6458
0.6047 0.6047 0.6065 0.5444 0.5444 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220546.60036106
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -416712.51628462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29644599
PAW double counting = 77696.13196503 -76049.64985804
entropy T*S EENTRO = 0.00112433
eigenvalues EBANDS = -195584.71825821
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8217.79497875 eV
energy without entropy = 8217.79385442 energy(sigma->0) = 8217.79460397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 87320
total energy-change (2. order) : 0.1887120E+04 ( 0.6895689E+02)
number of electron 666.0000013 magnetization 18.9334609
augmentation part 217.4322642 magnetization 16.1833554
DIPCOR: dipole corrections for dipol
direction 1 min pos 79, direction 2 min pos 45, direction 3 min pos 165,
dipolmoment 45.945862 105.882523 641.452882 electrons x Angstroem
Tr[quadrupol] 4559.259166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 12334.794932 eV
added-field ion interaction 143741.148473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39084E+02 rms(broyden)= 0.39084E+02
rms(prec ) = 0.39802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
5.6188 2.4922 2.4922 1.1068 1.1068 1.2330 0.9289 0.9289 0.6415 0.6415
0.5726 0.5726 0.5556 0.5587 0.5587 0.2134 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 157407.49250050
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -415853.25524299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04900807
PAW double counting = 76958.07513767 -75309.77115130
entropy T*S EENTRO = 0.00109552
eigenvalues EBANDS = -131420.32575429
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10104.91507640 eV
energy without entropy = 10104.91398088 energy(sigma->0) = 10104.91471122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 87997
total energy-change (2. order) : 0.1398490E+04 (-0.1395904E+03)
number of electron 666.0000013 magnetization 18.9936952
augmentation part 218.2486100 magnetization 16.1058920
DIPCOR: dipole corrections for dipol
direction 1 min pos 88, direction 2 min pos 49, direction 3 min pos 167,
dipolmoment 69.885706 268.365622 553.599727 electrons x Angstroem
Tr[quadrupol] 4182.909318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 11140.478007 eV
added-field ion interaction 120822.253070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42392E+02 rms(broyden)= 0.42392E+02
rms(prec ) = 0.43360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
5.5680 2.5003 2.5003 1.0989 1.0989 1.1820 0.9492 0.9492 0.6392 0.6392
0.5700 0.5700 0.5615 0.5403 0.5403 0.2134 0.1945 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 133294.28017243
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -415789.26292292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32553568
PAW double counting = 76802.49349679 -75153.07751865
entropy T*S EENTRO = -0.00013719
eigenvalues EBANDS = -105974.00351063
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11503.40459872 eV
energy without entropy = 11503.40473591 energy(sigma->0) = 11503.40464445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) : 0.2656184E+04 (-0.1535153E+03)
number of electron 666.0000013 magnetization 19.0141986
augmentation part 219.5543716 magnetization 16.0015911
DIPCOR: dipole corrections for dipol
direction 1 min pos 89, direction 2 min pos 50, direction 3 min pos 168,
dipolmoment -77.552689 -74.188280 464.886977 electrons x Angstroem
Tr[quadrupol] 4088.623999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 6610.662525 eV
added-field ion interaction 104800.801391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48857E+02 rms(broyden)= 0.48856E+02
rms(prec ) = 0.49909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
5.5739 2.5005 2.5005 1.0995 1.0995 1.1908 0.9460 0.9460 0.6389 0.6389
0.5611 0.5703 0.5703 0.5388 0.5388 0.2134 0.1969 0.0098 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 112743.01301129
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -415804.96177197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50051058
PAW double counting = 76769.54773322 -75120.34913649
entropy T*S EENTRO = -0.00119975
eigenvalues EBANDS = -82749.80993193
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14159.58869817 eV
energy without entropy = 14159.58989792 energy(sigma->0) = 14159.58909809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.3647987E+02 (-0.3753011E+02)
number of electron 666.0000013 magnetization 19.0723646
augmentation part 219.6950861 magnetization 16.3883860
DIPCOR: dipole corrections for dipol
direction 1 min pos 89, direction 2 min pos 50, direction 3 min pos 168,
dipolmoment -77.534874 -74.214013 464.709801 electrons x Angstroem
Tr[quadrupol] 4085.926805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 6605.917624 eV
added-field ion interaction 104760.895337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49878E+02 rms(broyden)= 0.49878E+02
rms(prec ) = 0.50931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
5.4745 2.6251 2.6251 1.2107 1.2107 1.1061 1.1061 0.7527 0.6342 0.6342
0.5749 0.5749 0.5804 0.5413 0.5413 0.2134 0.2074 0.0572 0.0402 0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 112698.36205615
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -415812.40116097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18744118
PAW double counting = 76779.26739867 -75130.65320262
entropy T*S EENTRO = -0.00054770
eigenvalues EBANDS = -82733.30264112
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14123.10882682 eV
energy without entropy = 14123.10937452 energy(sigma->0) = 14123.10900938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.1440522E+03 (-0.1014744E+03)
number of electron 666.0000013 magnetization 19.0684016
augmentation part 219.9896073 magnetization 16.4746537
DIPCOR: dipole corrections for dipol
direction 1 min pos 89, direction 2 min pos 50, direction 3 min pos 168,
dipolmoment -77.349860 -74.318291 464.399860 electrons x Angstroem
Tr[quadrupol] 4079.544199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 6597.168673 eV
added-field ion interaction 104691.004312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53496E+02 rms(broyden)= 0.53496E+02
rms(prec ) = 0.54506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9923
5.4952 2.6278 2.6278 1.1089 1.1089 1.2132 1.2132 0.6333 0.6333 0.7528
0.5753 0.5771 0.5771 0.5427 0.5427 0.2134 0.2204 0.0465 0.0465 0.0408
0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 112619.72208023
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -415529.34899378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11081482
PAW double counting = 76408.06499732 -74761.82814990
entropy T*S EENTRO = -0.00030561
eigenvalues EBANDS = -83077.31326993
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13979.05665638 eV
energy without entropy = 13979.05696199 energy(sigma->0) = 13979.05675825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.3908356E+02 (-0.4525391E+02)
number of electron 666.0000013 magnetization 19.0571687
augmentation part 219.7937320 magnetization 16.7805833
DIPCOR: dipole corrections for dipol
direction 1 min pos 89, direction 2 min pos 50, direction 3 min pos 168,
dipolmoment -77.346049 -74.311312 464.442576 electrons x Angstroem
Tr[quadrupol] 4079.629520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 6598.279795 eV
added-field ion interaction 104700.667962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54561E+02 rms(broyden)= 0.54561E+02
rms(prec ) = 0.55571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
5.5013 2.6232 2.6232 1.2047 1.2047 1.0909 1.0909 0.7563 0.6347 0.6347
0.5787 0.5707 0.5707 0.5326 0.5326 0.2134 0.2034 0.0598 0.0529 0.0529
0.0536 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 112630.49685126
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -415539.73292645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05717728
PAW double counting = 76419.24050082 -74769.43735392
entropy T*S EENTRO = -0.00008699
eigenvalues EBANDS = -83120.30055167
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13939.97309353 eV
energy without entropy = 13939.97318052 energy(sigma->0) = 13939.97312253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.6261986E+02 (-0.6682164E+02)
number of electron 666.0000013 magnetization 18.7761140
augmentation part 219.8450961 magnetization 16.3737520
DIPCOR: dipole corrections for dipol
direction 1 min pos 89, direction 2 min pos 50, direction 3 min pos 168,
dipolmoment -77.357140 -74.282963 464.584577 electrons x Angstroem
Tr[quadrupol] 4080.643206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 6602.046649 eV
added-field ion interaction 104732.728718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57325E+02 rms(broyden)= 0.57325E+02
rms(prec ) = 0.58298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
5.4730 2.6503 2.6503 1.2008 1.2008 1.0801 1.0801 0.8141 0.6326 0.6326
0.5812 0.5696 0.5696 0.5519 0.5519 0.2134 0.2777 0.0889 0.0889 0.0606
0.0606 0.0611 0.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 112666.32446164
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -415579.83133888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04310160
PAW double counting = 76443.67311599 -74797.68247014
entropy T*S EENTRO = -0.00083267
eigenvalues EBANDS = -83174.82228936
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13877.35323139 eV
energy without entropy = 13877.35406407 energy(sigma->0) = 13877.35350895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88000
total energy-change (2. order) :-0.1040017E+03 (-0.6241257E+02)
number of electron 666.0000013 magnetization 18.6178615
augmentation part 219.4855479 magnetization 16.0653744
DIPCOR: dipole corrections for dipol
direction 1 min pos 89, direction 2 min pos 50, direction 3 min pos 168,
dipolmoment -77.339130 -74.143806 467.696086 electrons x Angstroem
Tr[quadrupol] 4108.453273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 6685.577086 eV
added-field ion interaction 105434.092959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58803E+02 rms(broyden)= 0.58803E+02
rms(prec ) = 0.59770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9061
5.5742 2.6500 2.6500 1.0633 1.0633 1.1920 1.1089 0.9286 0.6324 0.6324
0.5657 0.5657 0.5835 0.5576 0.5576 0.3897 0.2134 0.2404 0.2404 0.1052
0.0607 0.0607 0.0549 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 113451.21913959
Ewald energy TEWEN = 349719.91931127
-Hartree energ DENC = -415482.49671946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02628115
PAW double counting = 76230.79201281 -74585.17100044
entropy T*S EENTRO = -0.00006160
eigenvalues EBANDS = -84160.66761343
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13773.35152184 eV
energy without entropy = 13773.35158344 energy(sigma->0) = 13773.35154238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
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| |
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| 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 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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