GoogleCodeExporter
commented
9 years ago Original comment by iglovi...@gmail.com on 13 Dec 2013 at 10:45
Closed GoogleCodeExporter closed 9 years ago
GoogleCodeExporter
commented
9 years ago Original comment by iglovi...@gmail.com on 13 Dec 2013 at 10:45
GoogleCodeExporter
commented
9 years ago I have no problem running QUEST using your in and square.geom:
Detected Geometry Free Format.
================================================================
Basic real space geometry info
Crystal atomic basis
0 0.0000000 0.0000000 0.0000000
Basis cell vectors
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1000.0000000
Supercell vectors (fractionary unit)
4 0 0
0 4 0
0 0 1
Super-Lattice vectors (cartesian)
4.0000000 0.0000000 0.0000000
0.0000000 4.0000000 0.0000000
0.0000000 0.0000000 1000.0000000
================================================================
Real space lattice
Number of orbitals in primitive cell: 1
Total number of orbitals: 16
index label type X Y Z
0 s0 0 0.00000 0.00000 0.00000
1 s0 0 1.00000 0.00000 0.00000
2 s0 0 2.00000 0.00000 0.00000
3 s0 0 3.00000 0.00000 0.00000
4 s0 0 0.00000 1.00000 0.00000
5 s0 0 1.00000 1.00000 0.00000
6 s0 0 2.00000 1.00000 0.00000
7 s0 0 3.00000 1.00000 0.00000
8 s0 0 0.00000 2.00000 0.00000
9 s0 0 1.00000 2.00000 0.00000
10 s0 0 2.00000 2.00000 0.00000
11 s0 0 3.00000 2.00000 0.00000
12 s0 0 0.00000 3.00000 0.00000
13 s0 0 1.00000 3.00000 0.00000
14 s0 0 2.00000 3.00000 0.00000
15 s0 0 3.00000 3.00000 0.00000
================================================================
Bonds (from input)
1 1 0 0.0000000 0.0000000 0.0000000
2 2 0 1.0000000 0.0000000 0.0000000
3 -2 0 -1.0000000 -0.0000000 -0.0000000
4 3 0 1.0000000 1.0000000 0.0000000
5 -3 0 -1.0000000 -1.0000000 -0.0000000
6 4 0 0.0000000 1.0000000 0.0000000
7 -4 0 -0.0000000 -1.0000000 -0.0000000
8 5 0 -1.0000000 1.0000000 0.0000000
9 -5 0 1.0000000 -1.0000000 -0.0000000
Wave coefficients
1 2 3 4 5 6 7 8 9
s-wave 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
s*-wave 0.00000 0.50000 0.50000 0.00000 0.00000 0.50000 0.50000 0.00000 0.00000
s**-wave 0.00000 0.00000 0.00000 0.50000 0.50000 0.00000 0.00000 0.50000 0.50000
d-wave 0.00000 0.50000 0.50000 0.00000 0.00000 -0.50000 -0.50000 0.00000 0.00000
d*-wave 0.00000 0.00000 0.00000 0.50000 0.50000 0.00000 0.00000 -0.50000 -0.50000
============================================================================
Warning: gamma wasn't initialized, used default setting.
Warning: accept wasn't initialized, used default setting.
Warning: reject wasn't initialized, used default setting.
Warning: HSFtype wasn't initialized, used default setting.
Warning: delta1 wasn't initialized, used default setting.
Warning: delta2 wasn't initialized, used default setting.
Warning: ssxx wasn't initialized, used default setting.
Warmup Sweep, nwrap : 10 15
Warmup Sweep, nwrap : 20 15
Warmup Sweep, nwrap : 30 15
Warmup Sweep, nwrap : 40 15
Warmup Sweep, nwrap : 50 15
Warmup Sweep, nwrap : 60 15
Warmup Sweep, nwrap : 70 15
Warmup Sweep, nwrap : 80 15
Warmup Sweep, nwrap : 90 15
Warmup Sweep, nwrap : 100 15
Measurement Sweep, bin, iter, slice : 1 1 20
Measurement Sweep, bin, iter, slice : 1 2 19
Measurement Sweep, bin, iter, slice : 1 3 2
Measurement Sweep, bin, iter, slice : 1 4 5
Measurement Sweep, bin, iter, slice : 1 5 19
Measurement Sweep, bin, iter, slice : 1 6 2
Measurement Sweep, bin, iter, slice : 1 7 6
Measurement Sweep, bin, iter, slice : 1 8 1
Measurement Sweep, bin, iter, slice : 1 9 15
Measurement Sweep, bin, iter, slice : 1 10 9
Measurement Sweep, bin, iter, slice : 1 11 7
Measurement Sweep, bin, iter, slice : 1 12 13
Measurement Sweep, bin, iter, slice : 1 13 4
Measurement Sweep, bin, iter, slice : 1 14 17
Measurement Sweep, bin, iter, slice : 1 15 4
Measurement Sweep, bin, iter, slice : 1 16 15
Measurement Sweep, bin, iter, slice : 1 17 4
Measurement Sweep, bin, iter, slice : 1 18 15
Measurement Sweep, bin, iter, slice : 1 19 17
Measurement Sweep, bin, iter, slice : 1 20 19
Measurement Sweep, bin, iter, slice : 1 21 3
Measurement Sweep, bin, iter, slice : 1 22 7
Measurement Sweep, bin, iter, slice : 1 23 5
Measurement Sweep, bin, iter, slice : 1 24 7
Measurement Sweep, bin, iter, slice : 1 25 4
Measurement Sweep, bin, iter, slice : 1 26 9
Measurement Sweep, bin, iter, slice : 1 27 12
Measurement Sweep, bin, iter, slice : 1 28 15
Measurement Sweep, bin, iter, slice : 1 29 1
Measurement Sweep, bin, iter, slice : 1 30 16
Measurement Sweep, bin, iter, slice : 1 31 15
Measurement Sweep, bin, iter, slice : 1 32 6
Measurement Sweep, bin, iter, slice : 1 33 14
Measurement Sweep, bin, iter, slice : 1 34 2
Measurement Sweep, bin, iter, slice : 1 35 3
Measurement Sweep, bin, iter, slice : 1 36 16
Measurement Sweep, bin, iter, slice : 1 37 19
Measurement Sweep, bin, iter, slice : 1 38 18
Measurement Sweep, bin, iter, slice : 1 39 18
Measurement Sweep, bin, iter, slice : 1 40 10
Measurement Sweep, bin, iter, slice : 2 1 9
Measurement Sweep, bin, iter, slice : 2 2 12
Measurement Sweep, bin, iter, slice : 2 3 17
Measurement Sweep, bin, iter, slice : 2 4 4
Measurement Sweep, bin, iter, slice : 2 5 20
Measurement Sweep, bin, iter, slice : 2 6 13
Measurement Sweep, bin, iter, slice : 2 7 18
Measurement Sweep, bin, iter, slice : 2 8 3
Measurement Sweep, bin, iter, slice : 2 9 4
Measurement Sweep, bin, iter, slice : 2 10 11
Measurement Sweep, bin, iter, slice : 2 11 7
Measurement Sweep, bin, iter, slice : 2 12 11
Measurement Sweep, bin, iter, slice : 2 13 17
Measurement Sweep, bin, iter, slice : 2 14 2
Measurement Sweep, bin, iter, slice : 2 15 20
Measurement Sweep, bin, iter, slice : 2 16 14
Measurement Sweep, bin, iter, slice : 2 17 2
Measurement Sweep, bin, iter, slice : 2 18 19
Measurement Sweep, bin, iter, slice : 2 19 5
Measurement Sweep, bin, iter, slice : 2 20 6
Measurement Sweep, bin, iter, slice : 2 21 6
Measurement Sweep, bin, iter, slice : 2 22 4
Measurement Sweep, bin, iter, slice : 2 23 20
Measurement Sweep, bin, iter, slice : 2 24 10
Measurement Sweep, bin, iter, slice : 2 25 19
Measurement Sweep, bin, iter, slice : 2 26 2
Measurement Sweep, bin, iter, slice : 2 27 14
Measurement Sweep, bin, iter, slice : 2 28 13
Measurement Sweep, bin, iter, slice : 2 29 20
Measurement Sweep, bin, iter, slice : 2 30 17
Measurement Sweep, bin, iter, slice : 2 31 8
Measurement Sweep, bin, iter, slice : 2 32 10
Measurement Sweep, bin, iter, slice : 2 33 7
Measurement Sweep, bin, iter, slice : 2 34 18
Measurement Sweep, bin, iter, slice : 2 35 8
Measurement Sweep, bin, iter, slice : 2 36 12
Measurement Sweep, bin, iter, slice : 2 37 14
Measurement Sweep, bin, iter, slice : 2 38 13
Measurement Sweep, bin, iter, slice : 2 39 9
Measurement Sweep, bin, iter, slice : 2 40 4
Measurement Sweep, bin, iter, slice : 3 1 12
Measurement Sweep, bin, iter, slice : 3 2 11
Measurement Sweep, bin, iter, slice : 3 3 15
Measurement Sweep, bin, iter, slice : 3 4 19
Measurement Sweep, bin, iter, slice : 3 5 12
Measurement Sweep, bin, iter, slice : 3 6 8
Measurement Sweep, bin, iter, slice : 3 7 17
Measurement Sweep, bin, iter, slice : 3 8 20
Measurement Sweep, bin, iter, slice : 3 9 16
Measurement Sweep, bin, iter, slice : 3 10 20
Measurement Sweep, bin, iter, slice : 3 11 11
Measurement Sweep, bin, iter, slice : 3 12 9
Measurement Sweep, bin, iter, slice : 3 13 6
Measurement Sweep, bin, iter, slice : 3 14 19
Measurement Sweep, bin, iter, slice : 3 15 14
Measurement Sweep, bin, iter, slice : 3 16 18
Measurement Sweep, bin, iter, slice : 3 17 3
Measurement Sweep, bin, iter, slice : 3 18 7
Measurement Sweep, bin, iter, slice : 3 19 8
Measurement Sweep, bin, iter, slice : 3 20 17
Measurement Sweep, bin, iter, slice : 3 21 12
Measurement Sweep, bin, iter, slice : 3 22 2
Measurement Sweep, bin, iter, slice : 3 23 4
Measurement Sweep, bin, iter, slice : 3 24 16
Measurement Sweep, bin, iter, slice : 3 25 2
Measurement Sweep, bin, iter, slice : 3 26 12
Measurement Sweep, bin, iter, slice : 3 27 18
Measurement Sweep, bin, iter, slice : 3 28 8
Measurement Sweep, bin, iter, slice : 3 29 3
Measurement Sweep, bin, iter, slice : 3 30 7
Measurement Sweep, bin, iter, slice : 3 31 20
Measurement Sweep, bin, iter, slice : 3 32 20
Measurement Sweep, bin, iter, slice : 3 33 15
Measurement Sweep, bin, iter, slice : 3 34 7
Measurement Sweep, bin, iter, slice : 3 35 14
Measurement Sweep, bin, iter, slice : 3 36 20
Measurement Sweep, bin, iter, slice : 3 37 5
Measurement Sweep, bin, iter, slice : 3 38 6
Measurement Sweep, bin, iter, slice : 3 39 12
Measurement Sweep, bin, iter, slice : 3 40 18
Measurement Sweep, bin, iter, slice : 4 1 1
Measurement Sweep, bin, iter, slice : 4 2 1
Measurement Sweep, bin, iter, slice : 4 3 5
Measurement Sweep, bin, iter, slice : 4 4 2
Measurement Sweep, bin, iter, slice : 4 5 13
Measurement Sweep, bin, iter, slice : 4 6 6
Measurement Sweep, bin, iter, slice : 4 7 7
Measurement Sweep, bin, iter, slice : 4 8 13
Measurement Sweep, bin, iter, slice : 4 9 6
Measurement Sweep, bin, iter, slice : 4 10 16
Measurement Sweep, bin, iter, slice : 4 11 19
Measurement Sweep, bin, iter, slice : 4 12 11
Measurement Sweep, bin, iter, slice : 4 13 13
Measurement Sweep, bin, iter, slice : 4 14 4
Measurement Sweep, bin, iter, slice : 4 15 20
Measurement Sweep, bin, iter, slice : 4 16 8
Measurement Sweep, bin, iter, slice : 4 17 1
Measurement Sweep, bin, iter, slice : 4 18 2
Measurement Sweep, bin, iter, slice : 4 19 5
Measurement Sweep, bin, iter, slice : 4 20 5
Measurement Sweep, bin, iter, slice : 4 21 6
Measurement Sweep, bin, iter, slice : 4 22 15
Measurement Sweep, bin, iter, slice : 4 23 11
Measurement Sweep, bin, iter, slice : 4 24 16
Measurement Sweep, bin, iter, slice : 4 25 14
Measurement Sweep, bin, iter, slice : 4 26 8
Measurement Sweep, bin, iter, slice : 4 27 4
Measurement Sweep, bin, iter, slice : 4 28 2
Measurement Sweep, bin, iter, slice : 4 29 5
Measurement Sweep, bin, iter, slice : 4 30 14
Measurement Sweep, bin, iter, slice : 4 31 4
Measurement Sweep, bin, iter, slice : 4 32 14
Measurement Sweep, bin, iter, slice : 4 33 4
Measurement Sweep, bin, iter, slice : 4 34 5
Measurement Sweep, bin, iter, slice : 4 35 7
Measurement Sweep, bin, iter, slice : 4 36 6
Measurement Sweep, bin, iter, slice : 4 37 19
Measurement Sweep, bin, iter, slice : 4 38 5
Measurement Sweep, bin, iter, slice : 4 39 12
Measurement Sweep, bin, iter, slice : 4 40 1
Measurement Sweep, bin, iter, slice : 5 1 2
Measurement Sweep, bin, iter, slice : 5 2 7
Measurement Sweep, bin, iter, slice : 5 3 2
Measurement Sweep, bin, iter, slice : 5 4 1
Measurement Sweep, bin, iter, slice : 5 5 3
Measurement Sweep, bin, iter, slice : 5 6 3
Measurement Sweep, bin, iter, slice : 5 7 7
Measurement Sweep, bin, iter, slice : 5 8 12
Measurement Sweep, bin, iter, slice : 5 9 10
Measurement Sweep, bin, iter, slice : 5 10 8
Measurement Sweep, bin, iter, slice : 5 11 9
Measurement Sweep, bin, iter, slice : 5 12 17
Measurement Sweep, bin, iter, slice : 5 13 16
Measurement Sweep, bin, iter, slice : 5 14 10
Measurement Sweep, bin, iter, slice : 5 15 4
Measurement Sweep, bin, iter, slice : 5 16 11
Measurement Sweep, bin, iter, slice : 5 17 20
Measurement Sweep, bin, iter, slice : 5 18 7
Measurement Sweep, bin, iter, slice : 5 19 12
Measurement Sweep, bin, iter, slice : 5 20 16
Measurement Sweep, bin, iter, slice : 5 21 6
Measurement Sweep, bin, iter, slice : 5 22 9
Measurement Sweep, bin, iter, slice : 5 23 18
Measurement Sweep, bin, iter, slice : 5 24 4
Measurement Sweep, bin, iter, slice : 5 25 19
Measurement Sweep, bin, iter, slice : 5 26 6
Measurement Sweep, bin, iter, slice : 5 27 3
Measurement Sweep, bin, iter, slice : 5 28 6
Measurement Sweep, bin, iter, slice : 5 29 10
Measurement Sweep, bin, iter, slice : 5 30 7
Measurement Sweep, bin, iter, slice : 5 31 2
Measurement Sweep, bin, iter, slice : 5 32 10
Measurement Sweep, bin, iter, slice : 5 33 5
Measurement Sweep, bin, iter, slice : 5 34 1
Measurement Sweep, bin, iter, slice : 5 35 11
Measurement Sweep, bin, iter, slice : 5 36 19
Measurement Sweep, bin, iter, slice : 5 37 11
Measurement Sweep, bin, iter, slice : 5 38 16
Measurement Sweep, bin, iter, slice : 5 39 12
Measurement Sweep, bin, iter, slice : 5 40 18
Running time: 1.94062090 (second)
Original comment by cxc639 on 13 Dec 2013 at 10:52
GoogleCodeExporter
commented
9 years ago My FC_FLAGS is simple:
FC_FLAGS = -fcheck=pointerOriginal comment by cxc639 on 13 Dec 2013 at 10:53
GoogleCodeExporter
commented
9 years ago I do not have problem with FC_FLAGS = -fcheck=pointer either.
Try with these flags. They are more strict about these type of issues.
FC_FLAGS = -Wall -fbounds-check -fstack-check -fstack-protectorOriginal comment by iglovi...@gmail.com on 13 Dec 2013 at 11:11
GoogleCodeExporter
commented
9 years ago Original comment by cxc639 on 13 Dec 2013 at 11:44
Original issue reported on code.google.com by
iglovi...@gmail.comon 11 Dec 2013 at 10:28Attachments: