Dear folks,
I'm trying to run a vc-relax job in a TiO2 supercell with 72 atoms
(48 O + 24 Ti) including Hubbard's U for both Ti d states and O p
states using LDA and US pseudos. I must say that the same job
without U's ended normally. Actually I'm using the converged atomic
positions and cell parameters as input geometry for the LDA+U job.
I'm trying to run in parallel in different nodes of a cluster, using
only MPI in some cases and only openMP (in one node) in some others,
the nodes have 8 GB each. I always have the same result: After
entering the Hubbard initialization part of the program the job ends
without much information about the crash (no CRASH file is created).
The final portion of the output is
N of occupied +U levels = 240.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
I attached both the input and the output to this mail. Could it be a
memory problem? Any hints to succeed with the job would be welcome.
I'm using 5.2.1 version of QE compiled with gfortran/gcc 4.4.7 under
CentOs 6.6, fftw-3.3.4 and openmpi-1.6.5.
Regards,
Reinaldo
Reinaldo Pis Diez
PhD in Chemistry
Principal Researcher - CONICET (Argentina)
Associated Professor - UNLP (Argentina)
Email: pis_diez.at.quimica.unlp.edu.ar
Tel: +54 221 424 0172
Program PWSCF v.5.2.0 starts on 21Jun2016 at 12:20:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 8 processor cores
Number of MPI processes: 1
Threads/MPI process: 8
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( 0.0000 0.0000 0.3333)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 13157 6573 1757 1090945 385637 53329
bravais-lattice index = 6
lattice parameter (alat) = 17.1703 a.u.
unit-cell volume = 4873.8414 (a.u.)^3
number of atoms/cell = 72
number of atomic types = 2
number of electrons = 576.00
number of Kohn-Sham states= 288
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 560.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.8000
number of iterations used = 8 plain mixing
Exchange-correlation = PZ ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 17.170283 celldm(2)= 0.000000 celldm(3)= 0.962807
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.962807 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.038630 )
PseudoPot. # 1 for Ti read from file:
../../Pseudos/Ti.pz-sp-van_ak.UPF
MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
Pseudo is Ultrasoft, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 851 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 2 for O read from file:
../../Pseudos/O.pz-van_ak.UPF
MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
Ti 12.00 47.90000 Ti( 1.00)
O 6.00 16.00000 O ( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ti 2 8.0000 0.0000 0.0000 0.0000
O 1 7.0000 0.0000 0.0000 0.0000
8 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [1,1,0]
cryst. s( 3) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 4) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 7) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 8) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group D_2h (mmm)
there are 8 classes
the character table:
E C2 C2' C2'' i s_v s_v' s_v''
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
C2 2
180 deg rotation - cart. axis [0,0,1]
C2' 3
180 deg rotation - cart. axis [1,1,0]
C2'' 4
180 deg rotation - cart. axis [1,-1,0]
i 5
inversion
s_v 6
inv. 180 deg rotation - cart. axis [0,0,1]
s_v' 7
inv. 180 deg rotation - cart. axis [1,1,0]
s_v'' 8
inv. 180 deg rotation - cart. axis [1,-1,0]
Cartesian axes
site n. atom positions (alat units)
1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.1519221 0.1519221 -0.0000000 )
3 Ti tau( 3) = ( 0.2499997 0.2499997 0.1604675 )
4 O tau( 4) = ( 0.3480770 0.3480770 0.0000000 )
5 O tau( 5) = ( 0.0980772 0.4019219 0.1604674 )
6 O tau( 6) = ( 0.4019219 0.0980772 0.1604674 )
7 Ti tau( 7) = ( 0.0000000 0.0000000 0.3209354 )
8 O tau( 8) = ( 0.1519218 0.1519218 0.3209352 )
9 Ti tau( 9) = ( 0.2499994 0.2499994 0.4814031 )
10 O tau( 10) = ( 0.3480773 0.3480773 0.3209349 )
11 O tau( 11) = ( 0.0980775 0.4019216 0.4814031 )
12 O tau( 12) = ( 0.4019216 0.0980775 0.4814031 )
13 Ti tau( 13) = ( 0.0000000 0.0000000 0.6418708 )
14 O tau( 14) = ( 0.1519218 0.1519218 0.6418710 )
15 Ti tau( 15) = ( 0.2499997 0.2499997 0.8023387 )
16 O tau( 16) = ( 0.3480773 0.3480773 0.6418713 )
17 O tau( 17) = ( 0.0980772 0.4019219 0.8023388 )
18 O tau( 18) = ( 0.4019219 0.0980772 0.8023388 )
19 Ti tau( 19) = ( 0.0000000 0.4999998 0.0000000 )
20 O tau( 20) = ( 0.1519224 0.6519222 0.0000000 )
21 Ti tau( 21) = ( 0.2499993 0.7500004 0.1604675 )
22 O tau( 22) = ( 0.3480775 0.8480773 -0.0000000 )
23 O tau( 23) = ( 0.0980775 0.9019222 0.1604673 )
24 O tau( 24) = ( 0.4019222 0.5980775 0.1604672 )
25 Ti tau( 25) = ( 0.0000000 0.4999998 0.3209350 )
26 O tau( 26) = ( 0.1519218 0.6519225 0.3209349 )
27 Ti tau( 27) = ( 0.2499997 0.7500001 0.4814031 )
28 O tau( 28) = ( 0.3480772 0.8480779 0.3209349 )
29 O tau( 29) = ( 0.0980777 0.9019221 0.4814031 )
30 O tau( 30) = ( 0.4019217 0.5980780 0.4814031 )
31 Ti tau( 31) = ( 0.0000000 0.4999998 0.6418712 )
32 O tau( 32) = ( 0.1519218 0.6519225 0.6418713 )
33 Ti tau( 33) = ( 0.2499993 0.7500004 0.8023387 )
34 O tau( 34) = ( 0.3480772 0.8480779 0.6418713 )
35 O tau( 35) = ( 0.0980775 0.9019222 0.8023389 )
36 O tau( 36) = ( 0.4019222 0.5980775 0.8023390 )
37 Ti tau( 37) = ( 0.4999998 0.0000000 0.0000000 )
38 O tau( 38) = ( 0.6519222 0.1519224 -0.0000000 )
39 Ti tau( 39) = ( 0.7500004 0.2499993 0.1604675 )
40 O tau( 40) = ( 0.8480773 0.3480775 0.0000000 )
41 O tau( 41) = ( 0.5980775 0.4019222 0.1604672 )
42 O tau( 42) = ( 0.9019222 0.0980775 0.1604673 )
43 Ti tau( 43) = ( 0.4999998 0.0000000 0.3209350 )
44 O tau( 44) = ( 0.6519225 0.1519218 0.3209349 )
45 Ti tau( 45) = ( 0.7500001 0.2499997 0.4814031 )
46 O tau( 46) = ( 0.8480779 0.3480772 0.3209349 )
47 O tau( 47) = ( 0.5980780 0.4019217 0.4814031 )
48 O tau( 48) = ( 0.9019221 0.0980777 0.4814031 )
49 Ti tau( 49) = ( 0.4999998 0.0000000 0.6418712 )
50 O tau( 50) = ( 0.6519225 0.1519218 0.6418713 )
51 Ti tau( 51) = ( 0.7500004 0.2499993 0.8023387 )
52 O tau( 52) = ( 0.8480779 0.3480772 0.6418713 )
53 O tau( 53) = ( 0.5980775 0.4019222 0.8023390 )
54 O tau( 54) = ( 0.9019222 0.0980775 0.8023389 )
55 Ti tau( 55) = ( 0.4999999 0.4999999 0.0000000 )
56 O tau( 56) = ( 0.6519227 0.6519227 0.0000000 )
57 Ti tau( 57) = ( 0.7500000 0.7500000 0.1604675 )
58 O tau( 58) = ( 0.8480776 0.8480776 -0.0000000 )
59 O tau( 59) = ( 0.5980778 0.9019225 0.1604674 )
60 O tau( 60) = ( 0.9019225 0.5980778 0.1604674 )
61 Ti tau( 61) = ( 0.4999999 0.4999999 0.3209347 )
62 O tau( 62) = ( 0.6519224 0.6519224 0.3209349 )
63 Ti tau( 63) = ( 0.7500004 0.7500004 0.4814031 )
64 O tau( 64) = ( 0.8480779 0.8480779 0.3209352 )
65 O tau( 65) = ( 0.5980781 0.9019223 0.4814031 )
66 O tau( 66) = ( 0.9019223 0.5980781 0.4814031 )
67 Ti tau( 67) = ( 0.4999999 0.4999999 0.6418715 )
68 O tau( 68) = ( 0.6519224 0.6519224 0.6418713 )
69 Ti tau( 69) = ( 0.7500000 0.7500000 0.8023387 )
70 O tau( 70) = ( 0.8480779 0.8480779 0.6418710 )
71 O tau( 71) = ( 0.5980778 0.9019225 0.8023388 )
72 O tau( 72) = ( 0.9019225 0.5980778 0.8023388 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.1519221 0.1519221 0.0000000 )
3 Ti tau( 3) = ( 0.2499997 0.2499997 0.1666664 )
4 O tau( 4) = ( 0.3480770 0.3480770 0.0000000 )
5 O tau( 5) = ( 0.0980772 0.4019219 0.1666663 )
6 O tau( 6) = ( 0.4019219 0.0980772 0.1666663 )
7 Ti tau( 7) = ( 0.0000000 0.0000000 0.3333332 )
8 O tau( 8) = ( 0.1519218 0.1519218 0.3333330 )
9 Ti tau( 9) = ( 0.2499994 0.2499994 0.4999998 )
10 O tau( 10) = ( 0.3480773 0.3480773 0.3333327 )
11 O tau( 11) = ( 0.0980775 0.4019216 0.4999998 )
12 O tau( 12) = ( 0.4019216 0.0980775 0.4999998 )
13 Ti tau( 13) = ( 0.0000000 0.0000000 0.6666665 )
14 O tau( 14) = ( 0.1519218 0.1519218 0.6666666 )
15 Ti tau( 15) = ( 0.2499997 0.2499997 0.8333333 )
16 O tau( 16) = ( 0.3480773 0.3480773 0.6666670 )
17 O tau( 17) = ( 0.0980772 0.4019219 0.8333333 )
18 O tau( 18) = ( 0.4019219 0.0980772 0.8333333 )
19 Ti tau( 19) = ( 0.0000000 0.4999998 0.0000000 )
20 O tau( 20) = ( 0.1519224 0.6519222 0.0000000 )
21 Ti tau( 21) = ( 0.2499993 0.7500004 0.1666664 )
22 O tau( 22) = ( 0.3480775 0.8480773 0.0000000 )
23 O tau( 23) = ( 0.0980775 0.9019222 0.1666662 )
24 O tau( 24) = ( 0.4019222 0.5980775 0.1666660 )
25 Ti tau( 25) = ( 0.0000000 0.4999998 0.3333328 )
26 O tau( 26) = ( 0.1519218 0.6519225 0.3333327 )
27 Ti tau( 27) = ( 0.2499997 0.7500001 0.4999998 )
28 O tau( 28) = ( 0.3480772 0.8480779 0.3333327 )
29 O tau( 29) = ( 0.0980777 0.9019221 0.4999998 )
30 O tau( 30) = ( 0.4019217 0.5980780 0.4999998 )
31 Ti tau( 31) = ( 0.0000000 0.4999998 0.6666669 )
32 O tau( 32) = ( 0.1519218 0.6519225 0.6666669 )
33 Ti tau( 33) = ( 0.2499993 0.7500004 0.8333332 )
34 O tau( 34) = ( 0.3480772 0.8480779 0.6666669 )
35 O tau( 35) = ( 0.0980775 0.9019222 0.8333335 )
36 O tau( 36) = ( 0.4019222 0.5980775 0.8333336 )
37 Ti tau( 37) = ( 0.4999998 0.0000000 0.0000000 )
38 O tau( 38) = ( 0.6519222 0.1519224 0.0000000 )
39 Ti tau( 39) = ( 0.7500004 0.2499993 0.1666664 )
40 O tau( 40) = ( 0.8480773 0.3480775 0.0000000 )
41 O tau( 41) = ( 0.5980775 0.4019222 0.1666660 )
42 O tau( 42) = ( 0.9019222 0.0980775 0.1666662 )
43 Ti tau( 43) = ( 0.4999998 0.0000000 0.3333328 )
44 O tau( 44) = ( 0.6519225 0.1519218 0.3333327 )
45 Ti tau( 45) = ( 0.7500001 0.2499997 0.4999998 )
46 O tau( 46) = ( 0.8480779 0.3480772 0.3333327 )
47 O tau( 47) = ( 0.5980780 0.4019217 0.4999998 )
48 O tau( 48) = ( 0.9019221 0.0980777 0.4999998 )
49 Ti tau( 49) = ( 0.4999998 0.0000000 0.6666669 )
50 O tau( 50) = ( 0.6519225 0.1519218 0.6666669 )
51 Ti tau( 51) = ( 0.7500004 0.2499993 0.8333332 )
52 O tau( 52) = ( 0.8480779 0.3480772 0.6666669 )
53 O tau( 53) = ( 0.5980775 0.4019222 0.8333336 )
54 O tau( 54) = ( 0.9019222 0.0980775 0.8333335 )
55 Ti tau( 55) = ( 0.4999999 0.4999999 0.0000000 )
56 O tau( 56) = ( 0.6519227 0.6519227 0.0000000 )
57 Ti tau( 57) = ( 0.7500000 0.7500000 0.1666664 )
58 O tau( 58) = ( 0.8480776 0.8480776 0.0000000 )
59 O tau( 59) = ( 0.5980778 0.9019225 0.1666663 )
60 O tau( 60) = ( 0.9019225 0.5980778 0.1666663 )
61 Ti tau( 61) = ( 0.4999999 0.4999999 0.3333324 )
62 O tau( 62) = ( 0.6519224 0.6519224 0.3333327 )
63 Ti tau( 63) = ( 0.7500004 0.7500004 0.4999998 )
64 O tau( 64) = ( 0.8480779 0.8480779 0.3333330 )
65 O tau( 65) = ( 0.5980781 0.9019223 0.4999998 )
66 O tau( 66) = ( 0.9019223 0.5980781 0.4999998 )
67 Ti tau( 67) = ( 0.4999999 0.4999999 0.6666672 )
68 O tau( 68) = ( 0.6519224 0.6519224 0.6666670 )
69 Ti tau( 69) = ( 0.7500000 0.7500000 0.8333333 )
70 O tau( 70) = ( 0.8480779 0.8480779 0.6666666 )
71 O tau( 71) = ( 0.5980778 0.9019225 0.8333333 )
72 O tau( 72) = ( 0.9019225 0.5980778 0.8333333 )
number of k points= 80
cart. coord. in units 2pi/alat
k( 1) = ( 0.0625000 0.0625000 0.0649144), wk = 0.0156250
k( 2) = ( 0.0625000 0.0625000 0.1947432), wk = 0.0156250
k( 3) = ( 0.0625000 0.0625000 0.3245720), wk = 0.0156250
k( 4) = ( 0.0625000 0.0625000 0.4544007), wk = 0.0156250
k( 5) = ( 0.0625000 0.1875000 0.0649144), wk = 0.0312500
k( 6) = ( 0.0625000 0.1875000 0.1947432), wk = 0.0312500
k( 7) = ( 0.0625000 0.1875000 0.3245720), wk = 0.0312500
k( 8) = ( 0.0625000 0.1875000 0.4544007), wk = 0.0312500
k( 9) = ( 0.0625000 0.3125000 0.0649144), wk = 0.0312500
k( 10) = ( 0.0625000 0.3125000 0.1947432), wk = 0.0312500
k( 11) = ( 0.0625000 0.3125000 0.3245720), wk = 0.0312500
k( 12) = ( 0.0625000 0.3125000 0.4544007), wk = 0.0312500
k( 13) = ( 0.0625000 0.4375000 0.0649144), wk = 0.0312500
k( 14) = ( 0.0625000 0.4375000 0.1947432), wk = 0.0312500
k( 15) = ( 0.0625000 0.4375000 0.3245720), wk = 0.0312500
k( 16) = ( 0.0625000 0.4375000 0.4544007), wk = 0.0312500
k( 17) = ( 0.1875000 0.1875000 0.0649144), wk = 0.0156250
k( 18) = ( 0.1875000 0.1875000 0.1947432), wk = 0.0156250
k( 19) = ( 0.1875000 0.1875000 0.3245720), wk = 0.0156250
k( 20) = ( 0.1875000 0.1875000 0.4544007), wk = 0.0156250
k( 21) = ( 0.1875000 0.3125000 0.0649144), wk = 0.0312500
k( 22) = ( 0.1875000 0.3125000 0.1947432), wk = 0.0312500
k( 23) = ( 0.1875000 0.3125000 0.3245720), wk = 0.0312500
k( 24) = ( 0.1875000 0.3125000 0.4544007), wk = 0.0312500
k( 25) = ( 0.1875000 0.4375000 0.0649144), wk = 0.0312500
k( 26) = ( 0.1875000 0.4375000 0.1947432), wk = 0.0312500
k( 27) = ( 0.1875000 0.4375000 0.3245720), wk = 0.0312500
k( 28) = ( 0.1875000 0.4375000 0.4544007), wk = 0.0312500
k( 29) = ( 0.3125000 0.3125000 0.0649144), wk = 0.0156250
k( 30) = ( 0.3125000 0.3125000 0.1947432), wk = 0.0156250
k( 31) = ( 0.3125000 0.3125000 0.3245720), wk = 0.0156250
k( 32) = ( 0.3125000 0.3125000 0.4544007), wk = 0.0156250
k( 33) = ( 0.3125000 0.4375000 0.0649144), wk = 0.0312500
k( 34) = ( 0.3125000 0.4375000 0.1947432), wk = 0.0312500
k( 35) = ( 0.3125000 0.4375000 0.3245720), wk = 0.0312500
k( 36) = ( 0.3125000 0.4375000 0.4544007), wk = 0.0312500
k( 37) = ( 0.4375000 0.4375000 0.0649144), wk = 0.0156250
k( 38) = ( 0.4375000 0.4375000 0.1947432), wk = 0.0156250
k( 39) = ( 0.4375000 0.4375000 0.3245720), wk = 0.0156250
k( 40) = ( 0.4375000 0.4375000 0.4544007), wk = 0.0156250
k( 41) = ( -0.0625000 0.0625000 -0.0649144), wk = 0.0156250
k( 42) = ( -0.0625000 0.0625000 -0.1947432), wk = 0.0156250
k( 43) = ( -0.0625000 0.0625000 -0.3245720), wk = 0.0156250
k( 44) = ( -0.0625000 0.0625000 -0.4544007), wk = 0.0156250
k( 45) = ( -0.0625000 0.1875000 -0.0649144), wk = 0.0312500
k( 46) = ( -0.0625000 0.1875000 -0.1947432), wk = 0.0312500
k( 47) = ( -0.0625000 0.1875000 -0.3245720), wk = 0.0312500
k( 48) = ( -0.0625000 0.1875000 -0.4544007), wk = 0.0312500
k( 49) = ( -0.0625000 0.3125000 -0.0649144), wk = 0.0312500
k( 50) = ( -0.0625000 0.3125000 -0.1947432), wk = 0.0312500
k( 51) = ( -0.0625000 0.3125000 -0.3245720), wk = 0.0312500
k( 52) = ( -0.0625000 0.3125000 -0.4544007), wk = 0.0312500
k( 53) = ( -0.0625000 0.4375000 -0.0649144), wk = 0.0312500
k( 54) = ( -0.0625000 0.4375000 -0.1947432), wk = 0.0312500
k( 55) = ( -0.0625000 0.4375000 -0.3245720), wk = 0.0312500
k( 56) = ( -0.0625000 0.4375000 -0.4544007), wk = 0.0312500
k( 57) = ( -0.1875000 0.1875000 -0.0649144), wk = 0.0156250
k( 58) = ( -0.1875000 0.1875000 -0.1947432), wk = 0.0156250
k( 59) = ( -0.1875000 0.1875000 -0.3245720), wk = 0.0156250
k( 60) = ( -0.1875000 0.1875000 -0.4544007), wk = 0.0156250
k( 61) = ( -0.1875000 0.3125000 -0.0649144), wk = 0.0312500
k( 62) = ( -0.1875000 0.3125000 -0.1947432), wk = 0.0312500
k( 63) = ( -0.1875000 0.3125000 -0.3245720), wk = 0.0312500
k( 64) = ( -0.1875000 0.3125000 -0.4544007), wk = 0.0312500
k( 65) = ( -0.1875000 0.4375000 -0.0649144), wk = 0.0312500
k( 66) = ( -0.1875000 0.4375000 -0.1947432), wk = 0.0312500
k( 67) = ( -0.1875000 0.4375000 -0.3245720), wk = 0.0312500
k( 68) = ( -0.1875000 0.4375000 -0.4544007), wk = 0.0312500
k( 69) = ( -0.3125000 0.3125000 -0.0649144), wk = 0.0156250
k( 70) = ( -0.3125000 0.3125000 -0.1947432), wk = 0.0156250
k( 71) = ( -0.3125000 0.3125000 -0.3245720), wk = 0.0156250
k( 72) = ( -0.3125000 0.3125000 -0.4544007), wk = 0.0156250
k( 73) = ( -0.3125000 0.4375000 -0.0649144), wk = 0.0312500
k( 74) = ( -0.3125000 0.4375000 -0.1947432), wk = 0.0312500
k( 75) = ( -0.3125000 0.4375000 -0.3245720), wk = 0.0312500
k( 76) = ( -0.3125000 0.4375000 -0.4544007), wk = 0.0312500
k( 77) = ( -0.4375000 0.4375000 -0.0649144), wk = 0.0156250
k( 78) = ( -0.4375000 0.4375000 -0.1947432), wk = 0.0156250
k( 79) = ( -0.4375000 0.4375000 -0.3245720), wk = 0.0156250
k( 80) = ( -0.4375000 0.4375000 -0.4544007), wk = 0.0156250
cryst. coord.
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0156250
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0156250
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0156250
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0156250
k( 5) = ( 0.0625000 0.1875000 0.0625000), wk = 0.0312500
k( 6) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0312500
k( 7) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0312500
k( 8) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0312500
k( 9) = ( 0.0625000 0.3125000 0.0625000), wk = 0.0312500
k( 10) = ( 0.0625000 0.3125000 0.1875000), wk = 0.0312500
k( 11) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0312500
k( 12) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0312500
k( 13) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0312500
k( 14) = ( 0.0625000 0.4375000 0.1875000), wk = 0.0312500
k( 15) = ( 0.0625000 0.4375000 0.3125000), wk = 0.0312500
k( 16) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0312500
k( 17) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0156250
k( 18) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0156250
k( 19) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0156250
k( 20) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0156250
k( 21) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0312500
k( 22) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0312500
k( 23) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0312500
k( 24) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0312500
k( 25) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0312500
k( 26) = ( 0.1875000 0.4375000 0.1875000), wk = 0.0312500
k( 27) = ( 0.1875000 0.4375000 0.3125000), wk = 0.0312500
k( 28) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0312500
k( 29) = ( 0.3125000 0.3125000 0.0625000), wk = 0.0156250
k( 30) = ( 0.3125000 0.3125000 0.1875000), wk = 0.0156250
k( 31) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0156250
k( 32) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0156250
k( 33) = ( 0.3125000 0.4375000 0.0625000), wk = 0.0312500
k( 34) = ( 0.3125000 0.4375000 0.1875000), wk = 0.0312500
k( 35) = ( 0.3125000 0.4375000 0.3125000), wk = 0.0312500
k( 36) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0312500
k( 37) = ( 0.4375000 0.4375000 0.0625000), wk = 0.0156250
k( 38) = ( 0.4375000 0.4375000 0.1875000), wk = 0.0156250
k( 39) = ( 0.4375000 0.4375000 0.3125000), wk = 0.0156250
k( 40) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0156250
k( 41) = ( -0.0625000 0.0625000 -0.0625000), wk = 0.0156250
k( 42) = ( -0.0625000 0.0625000 -0.1875000), wk = 0.0156250
k( 43) = ( -0.0625000 0.0625000 -0.3125000), wk = 0.0156250
k( 44) = ( -0.0625000 0.0625000 -0.4375000), wk = 0.0156250
k( 45) = ( -0.0625000 0.1875000 -0.0625000), wk = 0.0312500
k( 46) = ( -0.0625000 0.1875000 -0.1875000), wk = 0.0312500
k( 47) = ( -0.0625000 0.1875000 -0.3125000), wk = 0.0312500
k( 48) = ( -0.0625000 0.1875000 -0.4375000), wk = 0.0312500
k( 49) = ( -0.0625000 0.3125000 -0.0625000), wk = 0.0312500
k( 50) = ( -0.0625000 0.3125000 -0.1875000), wk = 0.0312500
k( 51) = ( -0.0625000 0.3125000 -0.3125000), wk = 0.0312500
k( 52) = ( -0.0625000 0.3125000 -0.4375000), wk = 0.0312500
k( 53) = ( -0.0625000 0.4375000 -0.0625000), wk = 0.0312500
k( 54) = ( -0.0625000 0.4375000 -0.1875000), wk = 0.0312500
k( 55) = ( -0.0625000 0.4375000 -0.3125000), wk = 0.0312500
k( 56) = ( -0.0625000 0.4375000 -0.4375000), wk = 0.0312500
k( 57) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0156250
k( 58) = ( -0.1875000 0.1875000 -0.1875000), wk = 0.0156250
k( 59) = ( -0.1875000 0.1875000 -0.3125000), wk = 0.0156250
k( 60) = ( -0.1875000 0.1875000 -0.4375000), wk = 0.0156250
k( 61) = ( -0.1875000 0.3125000 -0.0625000), wk = 0.0312500
k( 62) = ( -0.1875000 0.3125000 -0.1875000), wk = 0.0312500
k( 63) = ( -0.1875000 0.3125000 -0.3125000), wk = 0.0312500
k( 64) = ( -0.1875000 0.3125000 -0.4375000), wk = 0.0312500
k( 65) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0312500
k( 66) = ( -0.1875000 0.4375000 -0.1875000), wk = 0.0312500
k( 67) = ( -0.1875000 0.4375000 -0.3125000), wk = 0.0312500
k( 68) = ( -0.1875000 0.4375000 -0.4375000), wk = 0.0312500
k( 69) = ( -0.3125000 0.3125000 -0.0625000), wk = 0.0156250
k( 70) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0156250
k( 71) = ( -0.3125000 0.3125000 -0.3125000), wk = 0.0156250
k( 72) = ( -0.3125000 0.3125000 -0.4375000), wk = 0.0156250
k( 73) = ( -0.3125000 0.4375000 -0.0625000), wk = 0.0312500
k( 74) = ( -0.3125000 0.4375000 -0.1875000), wk = 0.0312500
k( 75) = ( -0.3125000 0.4375000 -0.3125000), wk = 0.0312500
k( 76) = ( -0.3125000 0.4375000 -0.4375000), wk = 0.0312500
k( 77) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0156250
k( 78) = ( -0.4375000 0.4375000 -0.1875000), wk = 0.0156250
k( 79) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0156250
k( 80) = ( -0.4375000 0.4375000 -0.4375000), wk = 0.0156250
Dense grid: 1090945 G-vectors FFT dimensions: ( 135, 135, 125)
Smooth grid: 385637 G-vectors FFT dimensions: ( 96, 96, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 212.02 Mb ( 48247, 288)
Atomic Hubbard wavefuncts 194.35 Mb ( 48247, 264)
NL pseudopotentials 600.73 Mb ( 48247, 816)
Each V/rho on FFT grid 34.76 Mb ( 2278125)
Each G-vector array 8.32 Mb ( 1090945)
G-vector shells 8.32 Mb ( 1090945)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 848.09 Mb ( 48247, 1152)
Each subspace H/S matrix 20.25 Mb ( 1152, 1152)
Each <psi_i|beta_j> matrix 3.59 Mb ( 816, 288)
Arrays for rho mixing 278.09 Mb ( 2278125, 8)
Initial potential from superposition of free atoms
starting charge 551.99904, renormalised to 576.00000
--- in v_hubbard ---
Hubbard energy 27.7531
-------
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 8.00000000
alpha( 1) = 0.00000000
U( 2) = 7.00000000
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 2 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 3 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 4 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 5 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 6 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 7 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 8 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 9 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 10 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 11 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 12 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 13 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 14 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 15 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 16 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 17 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 18 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 19 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 20 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 21 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 22 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 23 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 24 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 25 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 26 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 27 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 28 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 29 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 30 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 31 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 32 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 33 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 34 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 35 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 36 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 37 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 38 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 39 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 40 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 41 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 42 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 43 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 44 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 45 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 46 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 47 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 48 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 49 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 50 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 51 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 52 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 53 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 54 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 55 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 56 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 57 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 58 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 59 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 60 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 61 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 62 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 63 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 64 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 65 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 66 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 67 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 68 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 69 Tr[ns(na)] = 2.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 70 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 71 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 72 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
N of occupied +U levels = 240.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
&CONTROL
calculation = 'vc-relax'
verbosity = 'high'
prefix = 'TiO2'
pseudo_dir = '../../Pseudos'
outdir = '/tmp'
restart_mode = 'from_scratch'
etot_conv_thr = 1.d-4
forc_conv_thr = 1.d-3
tstress = .true.
/
!****************************************
! tprnfor = .true.
!****************************************
&SYSTEM
ibrav = 6
celldm(1) = 17.170283
celldm(3) = 0.96280655
nat = 72
ntyp = 2
ecutwfc = 70.D0
ecutrho = 560.D0
input_dft = 'pz'
lda_plus_u = .true.
Hubbard_U(1) = 8.00
Hubbard_U(2) = 7.00
/
!****************************************
!nspin = 2
!occupations = 'smearing'
!smearing = 'gaussian'
!degauss = 0.01
!starting_magnetization(1) = 0.7
!****************************************
&ELECTRONS
conv_thr = 1.D-6
mixing_beta = 0.80
/
!****************************************
&IONS
ion_dynamics = 'bfgs'
/
!****************************************
&CELL
cell_dynamics = 'bfgs'
/
!****************************************
ATOMIC_SPECIES
Ti 47.90 Ti.pz-sp-van_ak.UPF
O 16.00 O.pz-van_ak.UPF
!****************************************
ATOMIC_POSITIONS (angstrom)
Ti 0.000000000 0.000000000 0.000000000
O 1.380382588 1.380382588 -0.000000000
Ti 2.271527913 2.271527913 1.458027019
O 3.162670506 3.162670506 0.000000000
O 0.891141247 3.651911843 1.458026569
O 3.651911843 0.891141247 1.458026569
Ti 0.000000000 0.000000000 2.916057993
O 1.380379774 1.380379774 2.916056474
Ti 2.271524747 2.271524747 4.374087505
O 3.162672846 3.162672846 2.916053494
O 0.891143797 3.651909045 4.374087505
O 3.651909045 0.891143797 4.374087505
Ti 0.000000000 0.000000000 5.832117018
O 1.380379774 1.380379774 5.832118537
Ti 2.271527913 2.271527913 7.290147992
O 3.162672846 3.162672846 5.832121516
O 0.891141247 3.651911843 7.290148442
O 3.651911843 0.891141247 7.290148442
Ti 0.000000380 4.543059531 0.000000000
O 1.380385265 5.923444731 0.000000000
Ti 2.271524207 6.814595614 1.458027435
O 3.162675091 7.705734557 -0.000000000
O 0.891144497 8.194975324 1.458025312
O 3.651914495 5.434205327 1.458024243
Ti 0.000000380 4.543059531 2.916054396
O 1.380380038 5.923447647 2.916053833
Ti 2.271527465 6.814592357 4.374087505
O 3.162672175 7.705739783 2.916053833
O 0.891145571 8.194974250 4.374087505
O 3.651910218 5.434209604 4.374087505
Ti 0.000000380 4.543059531 5.832120615
O 1.380380038 5.923447647 5.832121178
Ti 2.271524207 6.814595614 7.290147575
O 3.162672175 7.705739783 5.832121178
O 0.891144497 8.194975324 7.290149699
O 3.651914495 5.434205327 7.290150768
Ti 4.543059531 0.000000380 0.000000000
O 5.923444731 1.380385265 -0.000000000
Ti 6.814595614 2.271524207 1.458027435
O 7.705734557 3.162675091 0.000000000
O 5.434205327 3.651914495 1.458024243
O 8.194975324 0.891144497 1.458025312
Ti 4.543059531 0.000000380 2.916054396
O 5.923447647 1.380380038 2.916053833
Ti 6.814592357 2.271527465 4.374087505
O 7.705739783 3.162672175 2.916053833
O 5.434209604 3.651910218 4.374087505
O 8.194974250 0.891145571 4.374087505
Ti 4.543059531 0.000000380 5.832120615
O 5.923447647 1.380380038 5.832121178
Ti 6.814595614 2.271524207 7.290147575
O 7.705739783 3.162672175 5.832121178
O 5.434205327 3.651914495 7.290150768
O 8.194975324 0.891144497 7.290149699
Ti 4.543059911 4.543059911 0.000000000
O 5.923449315 5.923449315 0.000000000
Ti 6.814591909 6.814591909 1.458027019
O 7.705737233 7.705737233 -0.000000000
O 5.434207979 8.194978575 1.458026569
O 8.194978575 5.434207979 1.458026569
Ti 4.543059911 4.543059911 2.916051539
O 5.923446976 5.923446976 2.916053494
Ti 6.814595074 6.814595074 4.374087505
O 7.705740048 7.705740048 2.916056474
O 5.434210776 8.194976025 4.374087505
O 8.194976025 5.434210776 4.374087505
Ti 4.543059911 4.543059911 5.832123472
O 5.923446976 5.923446976 5.832121516
Ti 6.814591909 6.814591909 7.290147992
O 7.705740048 7.705740048 5.832118537
O 5.434207979 8.194978575 7.290148442
O 8.194978575 5.434207979 7.290148442
!****************************************
K_POINTS automatic
8 8 8 1 1 1
!****************************************
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
