Hi all, While using Quantum ESPRESSO 5.1 compiled with the ESSL libraries on an IBM Blue Gene/Q supercomputer, I've encountered a strange error when using ultrasoft pseudopotentials with cp.x. While the calculation is setting up, an error in the ESSL FFT routine is thrown:
> Wave Initialization: random initial wave-functions > Occupation number from init > nbnd = 512 > ... > formf: eself= 2502.16598 > formf: vps(g=0)= -0.0003512 rhops(g=0)= -0.0002271 > formf: sum_g vps(g)= -3.0156511 sum_g rhops(g)= -1.0523839 > formf: vps(g=0)= -0.0000199 rhops(g=0)= -0.0000383 > formf: sum_g vps(g)= -0.3905463 sum_g rhops(g)= -0.7183677 > Delta V(G=0): 0.067259Ry, 1.830222eV > > DCFT : 2538-2014 > The routine must be initialized with the present value of (ARG NO. 9). This error only occurs when using ultrasoft pseudopotentials; calculations with other pseudos complete successfully. I encounter this both with my own input files and with example input files that have been modified to use ultrasoft pseudopotentials. For example, here is an input file (with atomic positions omitted) from CP example 04 (128 water molecules) that has been modified to use ultrasoft pseudos; this is the input file that produced the above error. > &control > title = ' Water 128 molecules ', > calculation = 'cp', > restart_mode = 'from_scratch', ! 'restart', > ndr = 50, > ndw = -1, > nstep = 10, > iprint = 10, > isave = 100, > tstress = .TRUE., > tprnfor = .TRUE., > dt = 5.0d0, > etot_conv_thr = 1.d-8, > prefix = 'h2o', > pseudo_dir='/gpfs/u/home/QSFC/QSFCbcjm/barn-shared/uspp/', > outdir='/gpfs/u/home/QSFC/QSFCbcjm/barn-shared/espresso-5.1/tempdir/', > / > &system > ibrav = 14, > celldm(1) = 18.65, > celldm(2) = 2.0, > celldm(3) = 2.0, > celldm(4) = 0.0, > celldm(5) = 0.0, > celldm(6) = 0.0, > nat = 384, > ntyp = 2, > nbnd = 512, > ecutwfc = 70.0, > ecfixed = 68.0, > qcutz = 68.0, > q2sigma = 8.0, > nr1b = 20, > nr2b = 20, > nr3b = 20, > / > &electrons > emass = 400.d0, > emass_cutoff = 2.5d0, > orthogonalization = 'ortho', > ortho_eps = 5.d-8, > ortho_max = 25, > electron_dynamics = 'sd', > electron_velocities = 'zero', > electron_temperature = 'not_controlled', > / > &ions > ion_dynamics = 'none', > ion_radius(1) = 0.8d0, > ion_radius(2) = 0.5d0, > ! ion_velocities = 'zero', > ion_temperature = 'not_controlled' > / > &cell > cell_dynamics = 'none', > cell_velocities = 'zero', > press = 0.0d0, > wmass = 70000.0d0 > / > ATOMIC_SPECIES > O 16.0d0 O.pbe-van_bm.upf > H 1.0079d0 H.pbe-van_bm.upf > ATOMIC_POSITIONS (crystal) Any help or advice would be appreciated! Best, James -- James R. Buchwald Graduate Student, Physical Inorganic Chemistry Dept. of Chemistry and Chemical Biology Rensselaer Polytechnic Institute Graduate Researcher, Dinolfo Laboratory (802) 349-5142
