This is likely a bug in the thermo_pw code. When I use “lmurn=.TRUE.”, the error disappears.
However, I need to use “lmurn=.FALSE.” in order to change all the orthorhombic lattice constants and not just celldm(1). Vahid > On Dec 13, 2018, at 11:19 AM, Vahid Askarpour <[email protected]> wrote: > > Dear QE community, > > I have installed the latest thermo_pw along with qe-6.3 and successfully > finished QHA calculation for example09 for Si. However, when I redo the > calculations for SnSe, I get the following error just as the code starts to > do phonon calculations: > > Electric Fields Calculation > > iter # 1 total cpu time : 11.2 secs av.it.: 5.8 > thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.283E+10 > > %%%%%%%%%%%%%%%%%% > Error in routine seqopn (99): > can't open a connected unit > %%%%%%%%%%%%%%%%%% > > The error originates from line 430 of io_files.f90 in the Modules folder: > > inquire (unit = unit, opened = opnd) > if (opnd) call errore ('seqopn', "can't open a connected unit", abs (unit) ) > > It appears that a file should not be open but it is. > > My input thermo_pw file is: > > &INPUT_THERMO > what='mur_lc_t', > lmurn=.FALSE. > deltat=3. > / > > My other two QE input files are: > > &control > calculation = 'scf' > prefix='tinsel', > pseudo_dir = './', > outdir='./tempdir' > / > &system > ibrav=8, > nat=8 , ntyp= 2, > celldm(1)=21.34350847, celldm(2)=0.3628777, celldm(3)=0.38586894 > ecutwfc = 90, > occupations='fixed' > nr1=150,nr2=50,nr3=50 > / > &electrons > conv_thr = 1.0d-5 > / > ATOMIC_SPECIES > Sn 118.71 Sn.pz-hgh.UPF > Se 78.96 Se.pz-hgh.UPF > ATOMIC_POSITIONS (crystal) > Sn 0.882841736 0.250000000 0.602195343 > Sn 0.617158264 0.750000000 0.102195343 > Sn 0.382841736 0.250000000 0.897804657 > Sn 0.117158264 0.750000000 0.397804657 > Se 0.142813748 0.250000000 0.976427467 > Se 0.357186252 0.750000000 0.476427467 > Se 0.642813748 0.250000000 0.523572533 > Se 0.857186252 0.750000000 0.023572533 > K_POINTS AUTOMATIC > 2 2 2 0 0 0 > > And for phonon calculation: > > SnSe-Pnma > &inputph > tr2_ph=1.0d-9, > prefix='tinsel', > fildyn='SnSe.dyn.xml', > ldisp=.TRUE. > epsil=.TRUE. > nq1=2, nq2=2, nq3=2, > / > > If you have encountered this error (or possible bug), I would really > appreciate hearing from you. > > Thank you, > > Vahid > > Vahid Askarpour > Department of Physics and Atmospheric Science > Dalhousie University, > Halifax, NS, Canada > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
