I think it is the same problem described here: http://www.mail-archive.com/pw_forum%40pwscf.org/msg22112.html and here: http://www.mail-archive.com/pw_forum%40pwscf.org/msg22203.html If you fix the FFT dimensions, you have to be careful not to "miss" vectors.
Paolo On Fri, Feb 12, 2016 at 11:44 PM, Mofrad, Amir Mehdi (MU-Student) < am...@mail.missouri.edu> wrote: > Dear all QE experts and developers, > > > I want to do a geometry optimization on a zeolite but I get the following > error: > > task # 0 > from sym_rho_init_shell : error # 2 > lone vector > Here is my input file in case you need it. > > > &CONTROL > calculation = 'relax' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = './scratch' , > wfcdir = './scratch' , > pseudo_dir = '/global/espresso/pseudo' , > prefix = 'CHA' , > verbosity = 'high' , > etot_conv_thr = 1e-5 , > forc_conv_thr = 1e-4 , > nstep = 50 , > tstress = .true. , > tprnfor = .true. , > > / > > &SYSTEM > ibrav = 0, > nat = 108, > ntyp = 2, > nr1= 32, > nr2=32, > nr3=32, > ecutwfc = 30 , > ecutrho = 300 , > > / > &ELECTRONS > electron_maxstep = 100, > conv_thr = 3e-8 , > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'david' , > > / > > &IONS > ion_dynamics = 'bfgs' , > trust_radius_ini = 0.5 , > / > CELL_PARAMETERS angstrom > 13.6750 0.000000 0.000000 > -6.83750 11.84290 0.000000 > -0.00000 -0.00000 14.76700 > > ATOMIC_SPECIES > Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF > O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS angstrom > O 11.66477 1.16060 1.81191 > O 11.23606 3.67248 2.46166 > O 0.00068 2.84822 1.94186 > O -1.76202 3.05191 0.00000 > Si 12.12289 2.68123 1.55201 > O 6.83750 9.52169 1.81191 > O 2.01022 1.16060 1.81191 > O -4.82728 10.68229 12.95509 > O 4.82727 10.68229 12.95509 > O -0.00000 2.32121 12.95509 > O 4.82727 5.10824 6.73424 > O 6.83750 1.62642 6.73424 > O 8.84772 5.10824 6.73424 > O 8.84772 2.78703 3.11042 > O 4.82727 2.78703 3.11042 > O 6.83750 6.26884 3.11042 > O -2.01023 9.05587 11.65658 > O -0.00000 5.57406 11.65658 > O 2.01022 9.05587 11.65658 > O 2.01022 6.73466 8.03276 > O -2.01023 6.73466 8.03276 > O -0.00000 10.21647 8.03276 > O 4.87650 7.89448 2.46166 > O 4.39993 0.27594 2.46166 > O -2.43757 11.56696 12.30534 > O 4.39856 8.17041 12.30534 > O -1.96100 3.94842 12.30534 > O -4.39857 8.17041 12.30534 > O 1.96099 3.94842 12.30534 > O 2.43757 11.56696 12.30534 > O 9.27507 0.27594 2.46166 > O 2.43894 3.67248 2.46166 > O 4.39856 7.62011 7.38399 > O -1.96100 11.84211 7.38399 > O -2.43757 4.22357 7.38399 > O 2.43757 4.22357 7.38399 > O -4.39856 7.62011 7.38399 > O 1.96099 11.84211 7.38399 > O 4.37053 10.41938 1.94186 > O -4.37121 10.41820 1.94186 > O 2.46629 1.42470 12.82514 > O 6.83818 8.99468 12.82514 > O 11.20803 1.42352 12.82514 > O 6.83818 6.79585 6.86419 > O 4.37053 2.52412 6.86419 > O 9.30379 2.52293 6.86419 > O 9.30379 5.37233 2.98047 > O 6.83818 1.09942 2.98047 > O 4.37053 5.37115 2.98047 > O 0.00068 10.74348 11.78653 > O -2.46697 6.47175 11.78653 > O 2.46629 6.47056 11.78653 > O 2.46629 9.31996 7.90281 > O 0.00068 5.04705 7.90281 > O -2.46697 9.31878 7.90281 > O 5.07548 8.79098 0.00000 > O 3.52405 0.00000 0.00000 > O -5.07548 8.79098 0.00000 > O 1.76202 3.05191 0.00000 > O 10.15095 0.00000 0.00000 > O 5.07548 6.99955 4.92233 > O 5.07548 0.89572 4.92233 > O 10.36155 3.94763 4.92233 > O 8.59952 0.89572 4.92233 > O 8.59952 6.99955 4.92233 > O 3.31345 3.94763 4.92233 > O -1.76202 10.94718 9.84467 > O -1.76202 4.84335 9.84467 > O 3.52405 7.89526 9.84467 > O 1.76202 4.84335 9.84467 > O 1.76202 10.94718 9.84467 > O -3.52405 7.89526 9.84467 > Si 5.29154 9.15811 1.55201 > Si 3.09807 0.00355 1.55201 > Si -3.73943 11.83934 13.21499 > Si 5.28539 9.16166 13.21499 > Si -1.54596 2.68478 13.21499 > Si -5.28539 9.16166 13.21499 > Si 1.54596 2.68478 13.21499 > Si 3.73943 11.83934 13.21499 > Si 10.57693 0.00355 1.55201 > Si 1.55211 2.68123 1.55201 > Si 8.38346 9.15811 1.55201 > Si 5.28539 6.62886 6.47435 > Si 5.29154 1.26285 6.47435 > Si 9.93557 3.95118 6.47435 > Si 9.93557 3.94408 3.37032 > Si 5.28539 1.26640 3.37032 > Si 5.29154 6.63242 3.37032 > Si 8.38961 1.26640 3.37032 > Si 8.38346 6.63242 3.37032 > Si 3.73943 3.94408 3.37032 > Si 3.73943 3.95118 6.47435 > Si 8.38961 6.62886 6.47435 > Si 8.38346 1.26285 6.47435 > Si -1.55211 10.57650 11.39668 > Si -1.54596 5.21048 11.39668 > Si 3.09807 7.89882 11.39668 > Si 3.09807 7.89171 8.29265 > Si -1.55211 5.21403 8.29265 > Si -1.54596 10.58005 8.29265 > Si 1.55211 5.21403 8.29265 > Si 1.54596 10.58005 8.29265 > Si -3.09807 7.89171 8.29265 > Si -3.09807 7.89882 11.39668 > Si 1.55211 10.57650 11.39668 > Si 1.54596 5.21048 11.39668 > > K_POINTS automatic > 4 4 4 1 1 1 > > Any help would be thoroughly appreciated. > > > Best, > > > Amir M. Mofrad > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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