[Pw_forum] problem of q2r.in
Xiang-Feng Zhou
zxf888 at 163.com
Wed Dec 16 15:57:06 CET 2009
Dear Members,
I felt sorry to ask the problem again because it seems there is a hint in the archive of the forum. I am testing electron phonon interaction (EPI) by using espresso-4.1 now. I succeeded in reproducing the results of example 07. However, I am failed in applying it to other systems due to the errors message coming from “q2r.x.”
forrtl: severe (59): list-directed I/O syntax error, unit 51, file /home/zxf/work-pwscf/restart-bc5/a2Fq2r.51
Image PC Routine Line Source
q2r.x 00000000009BB67E Unknown Unknown Unknown
q2r.x 00000000009BA87E Unknown Unknown Unknown
q2r.x 000000000097FBFE Unknown Unknown Unknown
q2r.x 000000000092A15D Unknown Unknown Unknown
q2r.x 0000000000929A4A Unknown Unknown Unknown
q2r.x 0000000000950B01 Unknown Unknown Unknown
q2r.x 000000000094F7CD Unknown Unknown Unknown
q2r.x 000000000040E6CF Unknown Unknown Unknown
q2r.x 0000000000409C0D Unknown Unknown Unknown
q2r.x 00000000004075C2 Unknown Unknown Unknown
libc.so.6 000000324CA1D974 Unknown Unknown Unknown
q2r.x 00000000004074E9 Unknown Unknown Unknown
Considering the success of example07 in comparison to the failure of my test, I guess whether the failure come from the format of my input or other reasons? The corresponding files are as follows (bc.scf.fit.in, bc.scf.in, and bc.elph.in run smoothly, q2r.in failed):
Any suggestions are greatly appreciated. Thanks in advance.
Best regards,
Xiang-Feng Zhou
School of Physics, NankaiUniversity
Tianjin, China
bc.scf.fit.in
&control
calculation='scf'
restart_mode='from_scratch',
prefix='bc',
pseudo_dir = '/home/zxf/pseudo_pwscf/',
outdir='/home/zxf/temp/'
/
&system
ibrav = 4,
A = 2.50224,
B = 2.50224,
C = 6.27537,
cosAB = 0.0,
cosAC = 0.0,
cosBC = -0.5,
nat = 6,
ntyp = 2,
ecutwfc = 65.0 ,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
la2F = .true.,
/
&electrons
conv_thr = 1.0d-12
mixing_beta = 0.7
/
ATOMIC_SPECIES
B 10.81100 B.pz-vbc.UPF
C 12.01099 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
B 0.000000000 0.000000000 0.007174590
C 0.000000000 0.000000000 0.259639975
C 0.333333333 0.666666667 0.338266995
C 0.333333333 0.666666667 0.581696984
C 0.666666667 0.333333333 0.664374798
C 0.666666667 0.333333333 0.899914618
K_POINTS {automatic}
16 16 16 0 0 0
bc.scf.in
&control
calculation='scf'
restart_mode='from_scratch',
prefix='bc',
pseudo_dir = '/home/zxf/pseudo_pwscf/',
outdir='/home/zxf/temp/'
/
&system
ibrav = 4,
A = 2.50224,
B = 2.50224,
C = 6.27537,
cosAB = 0.0,
cosAC = 0.0,
cosBC = -0.5,
nat = 6,
ntyp = 2,
ecutwfc = 65.0 ,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr = 1.0d-12
mixing_beta = 0.7
/
ATOMIC_SPECIES
B 10.81100 B.pz-vbc.UPF
C 12.01099 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
B 0.000000000 0.000000000 0.007174590
C 0.000000000 0.000000000 0.259639975
C 0.333333333 0.666666667 0.338266995
C 0.333333333 0.666666667 0.581696984
C 0.666666667 0.333333333 0.664374798
C 0.666666667 0.333333333 0.899914618
K_POINTS {automatic}
8 8 8 0 0 0
bc.elph.in
Electron-phonon coefficients for Al
&inputph
tr2_ph=1.0d-10,
prefix='bc',
fildvscf='bcdv',
amass(1)=10.81100,
amass(2)=12.01099,
outdir='/home/zxf/temp/',
fildyn='bc.dyn',
elph=.true.,
trans=.true.,
ldisp=.true.
nq1=4, nq2=4, nq3=4
/
q2r.in
&input
zasr='simple', fildyn='bc.dyn', flfrc='bc444.fc', la2F=.true.
/
matdyn.in.freq
&input
asr='simple',
amass(1)=10.81100,
amass(2)=12.01099,
flfrc='bc5444.fc',
flfrq='bc5444.freq',
la2F=.true.,
dos=.false.
/
76
0.000000 0.000000 0.000000 0
0.000000 0.000000 0.100000 0
0.000000 0.000000 0.200000 0
0.000000 0.000000 0.300000 0
0.000000 0.000000 0.400000 0
0.000000 0.000000 0.500000 0
-0.018519 0.037037 0.500000 0
-0.037037 0.074074 0.500000 0
-0.055556 0.111111 0.500000 0
-0.074074 0.148148 0.500000 0
-0.092593 0.185185 0.500000 0
-0.111111 0.222222 0.500000 0
-0.129630 0.259259 0.500000 0
-0.148148 0.296296 0.500000 0
-0.166667 0.333333 0.500000 0
-0.185185 0.370370 0.500000 0
-0.203704 0.407407 0.500000 0
-0.222222 0.444444 0.500000 0
-0.240741 0.481481 0.500000 0
-0.259259 0.518519 0.500000 0
-0.277778 0.555556 0.500000 0
-0.296296 0.592593 0.500000 0
-0.314815 0.629630 0.500000 0
-0.333333 0.666667 0.500000 0
-0.333333 0.666667 0.400000 0
-0.333333 0.666667 0.300000 0
-0.333333 0.666667 0.200000 0
-0.333333 0.666667 0.100000 0
-0.333333 0.666667 0.000000 0
-0.314815 0.629630 0.000000 0
-0.296296 0.592593 0.000000 0
-0.277778 0.555556 0.000000 0
-0.259259 0.518519 0.000000 0
-0.240741 0.481481 0.000000 0
-0.222222 0.444444 0.000000 0
-0.203704 0.407407 0.000000 0
-0.185185 0.370370 0.000000 0
-0.166667 0.333333 0.000000 0
-0.148148 0.296296 0.000000 0
-0.129630 0.259259 0.000000 0
-0.111111 0.222222 0.000000 0
-0.092593 0.185185 0.000000 0
-0.074074 0.148148 0.000000 0
-0.055556 0.111111 0.000000 0
-0.037037 0.074074 0.000000 0
-0.018519 0.037037 0.000000 0
0.000000 0.000000 0.000000 0
0.000000 0.033333 0.000000 0
0.000000 0.066667 0.000000 0
0.000000 0.100000 0.000000 0
0.000000 0.133333 0.000000 0
0.000000 0.166667 0.000000 0
0.000000 0.200000 0.000000 0
0.000000 0.233333 0.000000 0
0.000000 0.266667 0.000000 0
0.000000 0.300000 0.000000 0
0.000000 0.333333 0.000000 0
0.000000 0.366667 0.000000 0
0.000000 0.400000 0.000000 0
0.000000 0.433333 0.000000 0
0.000000 0.466667 0.000000 0
0.000000 0.500000 0.000000 0
0.000000 0.500000 0.100000 0
0.000000 0.500000 0.200000 0
0.000000 0.500000 0.300000 0
0.000000 0.500000 0.400000 0
0.000000 0.500000 0.500000 0
-0.037037 0.518519 0.500000 0
-0.074074 0.537037 0.500000 0
-0.111111 0.555556 0.500000 0
-0.148148 0.574074 0.500000 0
-0.185185 0.592593 0.500000 0
-0.222222 0.611111 0.500000 0
-0.259259 0.629630 0.500000 0
-0.296296 0.648148 0.500000 0
-0.333333 0.666667 0.500000 0
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