[Pw_forum] XSpectra on graphite slab
Alain Allouche
alain.allouche at univ-provence.fr
Wed Mar 16 16:22:44 CET 2011
Dear Espressionists,
I tried to run the diamond example in espresso-4.2-examples/examples/
XSpectra_example and it works fine using espresso-4.2. Threfore I
duplicated the diamond files to make the calculation on graphite and
the input looks like:
&control
calculation='scf'
restart_mode='from_scratch',
! restart_mode='restart',
! pseudo_dir = '/Users/allouche/pseudo_espresso/'
! pseudo_dir = '/homegpfs/rech/ams/rams001/pseudo_espresso/'
pseudo_dir = '/home/allouche/pseudo_espresso'
prefix='graphite'
/
&system
ibrav = 4
a =9.880,
b =9.880,
c =20.0000
cosab = 0.0
cosac = 0.0
cosbc = -0.5
nat= 64
ntyp= 2,
ecutwfc=40.
tot_charge=+1.0,
degauss=0.001
nspin = 1
london=.true.
/
&electrons
mixing_beta = 0.3,
startingwfc = 'file'
/
ATOMIC_SPECIES
C 12 C_PBE_TM_2pj.UPF
Ch 12 Ch_PBE_TM_2pj.UPF
ATOMIC_POSITIONS crystal
Ch 0.166589 0.083384 0.827761
C 0.249912 0.250043 0.827591
C 0.333380 0.166614 0.665253
C 0.250046 0.249946 0.665282
C 0.166590 0.333382 0.827797
C 0.249927 0.500060 0.827753
C 0.333381 0.416617 0.665261
C 0.250049 0.499953 0.665288
C 0.166617 0.583430 0.827809
C 0.249925 0.750054 0.827751
C 0.333382 0.666616 0.665260
C 0.250048 0.749950 0.665286
C 0.166616 0.833367 0.827787
C 0.249927 0.000045 0.827690
C 0.333384 0.916617 0.665257
C 0.250048 0.999946 0.665282
C 0.416586 0.083370 0.827522
C 0.499907 0.250007 0.827142
C 0.583384 0.166614 0.665248
C 0.500045 0.249945 0.665274
C 0.416562 0.333369 0.827235
C 0.499907 0.500070 0.827236
C 0.583381 0.416619 0.665246
C 0.500048 0.499951 0.665283
C 0.416589 0.583393 0.827627
C 0.499919 0.750051 0.827751
C 0.583381 0.666616 0.665259
C 0.500046 0.749950 0.665287
C 0.416552 0.833366 0.827806
C 0.499916 0.000042 0.827678
C 0.583386 0.916617 0.665253
C 0.500047 0.999947 0.665279
C 0.666599 0.083383 0.827729
C 0.749937 0.250040 0.827505
C 0.833385 0.166614 0.665243
C 0.750051 0.249946 0.665273
C 0.666613 0.333368 0.827149
C 0.749971 0.500070 0.827145
C 0.833384 0.416616 0.665248
C 0.750053 0.499953 0.665273
C 0.666611 0.583417 0.827236
C 0.749935 0.750067 0.827591
C 0.833383 0.666618 0.665251
C 0.750054 0.749954 0.665279
C 0.666599 0.833390 0.827795
C 0.749964 0.000070 0.827829
C 0.833383 0.916619 0.665245
C 0.750052 0.999950 0.665271
C 0.916596 0.083383 0.827854
C 0.999910 0.250017 0.827831
C 0.083378 0.166616 0.665246
C 0.000049 0.249946 0.665273
C 0.916598 0.333382 0.827732
C 0.999937 0.500062 0.827682
C 0.083381 0.416612 0.665255
C 0.000052 0.499951 0.665280
C 0.916611 0.583397 0.827525
C 0.999932 0.750051 0.827692
C 0.083381 0.666615 0.665256
C 0.000052 0.749950 0.665280
C 0.916597 0.833392 0.827762
C 0.999909 0.000071 0.827828
C 0.083381 0.916617 0.665250
C 0.000050 0.999949 0.665269
K_POINTS Automatic
6 6 1 0 0 0
FIRST PROBLEM: expresso-4.2 and 4.1 do not like atom Ch (they did for
diamond):
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/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 40 processors
K-points division: npool = 20
R & G space division: proc/pool = 2
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
Waiting for input...
Atom Ch not found
rank 0 in job 1 node07_41087 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
Only espresso-4.0.4 did like !!! so I tried it on diamond (for
checking) and then on graphite again, it works
SECOND PROBLEM:
The data for XSpectra:
&input_xspectra
calculation='fermi_level',
prefix='graphite',
xread_wf=.true.,
xiabs=1
/
&plot
/
&pseudos
filecore='C.wfc',
/
&cut_occ
/
6 6 1 0 0 0
The result:
Program XSPECTRA v.4.2.1 starts on 16Mar2011 at 15:52:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"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/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 40 processors
R & G space division: proc/pool = 40
bef
Planes per process (thick) : nr3 = 160 npp = 4 ncplane = 6400
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 4 96 9750 4 96 9750 26 1358
2 4 96 9750 4 96 9750 26 1356
3 4 96 9750 4 96 9750 26 1356
4 4 96 9750 4 96 9750 26 1356
5 4 96 9750 4 96 9750 26 1356
6 4 96 9750 4 96 9750 26 1356
7 4 96 9748 4 96 9748 26 1356
8 4 96 9748 4 96 9748 26 1352
9 4 96 9750 4 96 9750 25 1347
10 4 96 9750 4 96 9750 26 1356
11 4 96 9750 4 96 9750 26 1356
12 4 96 9750 4 96 9750 26 1356
13 4 96 9750 4 96 9750 26 1356
14 4 97 9753 4 97 9753 26 1356
15 4 97 9753 4 97 9753 26 1356
16 4 96 9748 4 96 9748 26 1350
17 4 96 9748 4 96 9748 26 1350
18 4 96 9748 4 96 9748 26 1350
19 4 96 9748 4 96 9748 26 1350
20 4 96 9748 4 96 9748 26 1350
21 4 96 9748 4 96 9748 26 1350
22 4 96 9748 4 96 9748 26 1350
23 4 96 9748 4 96 9748 26 1350
24 4 96 9748 4 96 9748 26 1350
25 4 96 9748 4 96 9748 26 1350
26 4 97 9751 4 97 9751 26 1350
27 4 97 9751 4 97 9751 26 1358
28 4 97 9751 4 97 9751 26 1358
29 4 97 9751 4 97 9751 26 1358
30 4 97 9751 4 97 9751 26 1356
31 4 97 9751 4 97 9751 26 1356
32 4 97 9751 4 97 9751 26 1356
33 4 97 9751 4 97 9751 26 1356
34 4 97 9751 4 97 9751 26 1356
35 4 97 9751 4 97 9751 26 1356
36 4 97 9751 4 97 9751 26 1356
37 4 96 9748 4 96 9748 26 1356
38 4 96 9748 4 96 9748 26 1356
39 4 96 9748 4 96 9748 26 1356
40 4 96 9748 4 96 9748 26 1356
tot 160 3853 389985 160 3853 389985 1039 54169
af
Approx. ram memory needed per proc in MB = 1.482000000000000E-003
k-points : nkstot= 20
-------------- Crystal Structure ------------
celldm(1:6)
18.67049419 1.00000000 2.02429150
0.00000000 0.00000000 0.00000000
direct lattice vectors
1.00000000 -0.50000000 0.00000000
0.00000000 0.86602540 0.00000000
0.00000000 0.00000000 2.02429150
reciprocal lattice vectors
1.00000000 0.00000000 0.00000000
0.57735027 1.15470054 0.00000000
0.00000000 0.00000000 0.49400000
nks= 20 nkstot= 20
----k-point list [units 2*pi/celldm(1)], weight---------
1 0.00000000 0.00000000 0.00000000 0.05555556
2 0.00000000 0.19245009 0.00000000 0.11111111
3 0.00000000 0.38490018 0.00000000 0.11111111
4 0.00000000 -0.57735027 0.00000000 0.05555556
5 0.16666667 0.28867513 0.00000000 0.11111111
6 0.16666667 0.48112522 0.00000000 0.11111111
7 0.33333333 0.57735027 0.00000000 0.11111111
8 -0.16666667 0.09622504 0.00000000 0.11111111
9 0.16666667 0.09622504 0.00000000 0.11111111
10 -0.33333333 0.19245009 0.00000000 0.11111111
11 0.33333333 0.19245009 0.00000000 0.11111111
12 0.50000000 -0.28867513 0.00000000 0.05555556
13 -0.50000000 -0.28867513 0.00000000 0.05555556
14 -0.16666667 0.28867513 0.00000000 0.11111111
15 0.33333333 0.00000000 0.00000000 0.11111111
16 -0.16666667 0.48112522 0.00000000 0.11111111
17 -0.33333333 0.38490018 0.00000000 0.11111111
18 0.50000000 0.09622504 0.00000000 0.11111111
19 -0.33333333 -0.38490018 0.00000000 0.11111111
20 0.50000000 -0.09622504 0.00000000 0.11111111
-------------------------------------------------
--- Polarisation and k vector [cartesian coordinates]----
xepsilon(:)= 1.00000000 0.00000000 0.00000000
xkvec(:)= 1.00000000 0.00000000 0.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%
from main program : error # 63
Wrong xiabs!!!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%
stopping ...
rank 30 in job 1 node08_33288 caused collective abort of all ranks
exit status of rank 30: killed by signal 9
rank 25 in job 1 node08_33288 caused collective abort of all ranks
exit status of rank 25: killed by signal 9
rank 15 in job 1 node08_33288 caused collective abort of all ranks
exit status of rank 15: killed by signal 9
rank 0 in job 1 node08_33288 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
Can somebody explain me the curious behavior of pw.x accepting Ch on
diamond and not on graphite, and this "Wrong xiabs!!!" ??
Thank you in advance
Dr. Alain ALLOUCHE
Physique des Interactions Ioniques et Moleculaires
CNRS / Universite de Provence
Campus Saint Jerome Service 242
Avenue de l'Escadrille Normandie-Niemen
13397 Marseille Cedex 20 - France
Tel : +33 (0) 4 91 28 85 76
Mobile:+33 681 84 80 66
Fax : +33 491.28.89.05
email: Alain.Allouche at univ-provence.fr
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