I've never seen hash keys used in namelists the way you do. What are they intended for? Regards, SB - SISSA, Trieste
--- Stefano Baroni - swift message sent on the go: pardon my brevity On Dec 8, 2012 8:00 AM, "robinshy" <robinshy at gmail.com> wrote: > ** > ** > Dear PWscf professionals? > I use this software sometimes and feel it is a very powerful tool for > structural relaxation on many cases. But > recently , when I use it as usual to do a vc-relax, an accident mistake > came out. I check 'system' part again and again but it > seems that there is an obstinate error here. I'm not sure whether > it caused by the crystal information presenting wrongly or other > reason. Can anyone give me a help! I'm so appreciate it! > error like this: > > Program PWSCF v.4.3.1 starts on 8Dec2012 at 13:38:30 > > 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 8 processors > R & G space division: proc/pool = 8 > > 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... > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from read_namelists : error # 17 > reading namelist system > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > The input file is : > > &control > title='PHA', > calculation='vc-relax', > restart_mode='from_scratch', > pseudo_dir = '/home/yhuang/QE/pseudo/', > outdir='/home/yhuang/QEwork/organic/PHA/strucopt', > prefix='PHA', > nstep=200, > tstress=.true., > tprnfor=.true., > etot_conv_thr=7.5D-6, > forc_conv_thr=8.0D-4, > / > &system > ibrav= 0, > celldm(1)= 15.9871, > #celldm(2)= 0.893, #=b/a > #celldm(3)= 0.650, #=c/a > #celldm(4)= -0.952, #=cos(ab) > #celldm(5)= 0.0, #=cos(bc) > #celldm(6)= 0.0, #=cos(ac) > nat= 48 , > ntyp= 2, > ecutwfc = 50.0, > ecutrho= 400.0, > input_dft= 'vdW-DF', > occupations= 'smearing', > smearing= 'gaussian', > degauss= 0.02, > / > &electrons > electron_maxstep=1000, > conv_thr=1.D-7, > mixing_beta=0.7, > / > &IONS > ion_dynamics='bfgs', > / > &CELL > cell_dynamics='bfgs', > press=2.0D0, > press_conv_thr=0.5D0, > cell_factor=10.D0, > / > CELL_PARAMETERS (alat=15.9871) > 0.991 0.000 -0.134 > 0.000 0.728 0.000 > 0.000 0.000 1.119 > ATOMIC_SPECIES > C 6.00 C.revPBE.UPF > H 1.00 H.revPBE.UPF > ATOMIC_POSITIONS (crystal) > 48 coordinates... > K_POINTS (automatic) > 5 7 5 0 0 0 > > > > Robin Huang > Department of Physics , Tongji University > No.1239, Siping Road, Shanghai, China > > 2012-12-08 > ------------------------------ > robinshy > ** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/fa3c0db0/attachment-0001.html
