Which version of QE are you using? SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me
> On 15 Aug 2018, at 04:43, Tan Hengxin <[email protected]> wrote: > > Dear Users, > > I am doing HSE calculations on wurtzite ZnO for the band structure. > However, the run converges slowly: > I use a 6*6*4 k-mesh. The cutoff energy is 60 Ry. Norm-conversing > pseudopotentials are used, and there are 12 and 6 valence electrons for Zn > and O respectively. > The job was run with 2 nodes (48 processors) with npool = 2. The run takes 45 > hours. > > Is this seems normal? Or what would be done to reduce the run time? Are there > any tricks that need to be paid special attention to ZnO? > Thanks for your help. > > The input parameters and the tail of the output are copied below. > input: > &CONTROL > calculation = 'scf', > prefix = 'ZnO', > pseudo_dir = './', > verbosity = 'high', > wf_collect = .true. > etot_conv_thr = 1.0D-6, > forc_conv_thr = 1.0D-4, > restart_mode = 'from_scratch', > outdir = './temp_out', > / > &SYSTEM > ibrav = 0, > nat = 4, > ntyp = 2, > ecutwfc = 60, > nbnd = 36, > input_dft = 'hse', > exx_fraction = 0.25, > nqx1 = 6, nqx2 = 6, nqx3 = 6, > / > &ELECTRONS > mixing_mode = 'plain', > mixing_beta = 0.7, > conv_thr = 1.D-8, > / > > ATOMIC_SPECIES > Zn 65.38 Zn_fan_nc_pbe_srl.upf > O 15.999 O_web_nc_pbe.upf > > CELL_PARAMETERS (angstrom) > 3.249 0.000 0.000 > -1.625 2.814 0.000 > 0.000 0.000 5.205 > > ATOMIC_POSITIONS (crystal) > Zn 0.333333343 0.666666687 0.000000000 > Zn 0.666666627 0.333333313 0.500000000 > O 0.333333343 0.666666687 0.382600009 > O 0.666666627 0.333333313 0.882600009 > > K_POINTS {crystal} > 216 > (The 216 k points with weights (from 6*6*6 k-mesh)) > output: > ...... > > ! total energy = -269.06624688 Ry > Harris-Foulkes estimate = -277.03747208 Ry > estimated scf accuracy < 3.7E-09 Ry > > convergence has been achieved in 1 iterations > > ! total energy = -269.06624688 Ry > Harris-Foulkes estimate = -269.06624688 Ry > est. exchange err (dexx) = 0.00000000 Ry > - averaged Fock potential = 15.94246020 Ry > + Fock energy = -7.97123500 Ry > > EXX self-consistency reached > > Writing output data file ZnO.save > > init_run : 1.05s CPU 1.15s WALL ( 1 calls) > electrons : 150333.27s CPU 152710.02s WALL ( 5 calls) > > Called by init_run: > wfcinit : 1.01s CPU 1.11s WALL ( 1 calls) > wfcinit:atom : 0.00s CPU 0.00s WALL ( 108 calls) > wfcinit:wfcr : 1.00s CPU 1.03s WALL ( 108 calls) > potinit : 0.01s CPU 0.02s WALL ( 1 calls) > > Called by electrons: > c_bands : 150323.40s CPU 152695.15s WALL ( 25 calls) > sum_band : 7.77s CPU 8.01s WALL ( 25 calls) > v_of_rho : 0.12s CPU 0.13s WALL ( 27 calls) > v_h : 0.00s CPU 0.00s WALL ( 27 calls) > v_xc : 0.12s CPU 0.12s WALL ( 27 calls) > mix_rho : 0.01s CPU 0.01s WALL ( 25 calls) > > Called by c_bands: > init_us_2 : 0.21s CPU 0.24s WALL ( 6480 calls) > cegterg : 149815.07s CPU 152046.20s WALL ( 2700 calls) > > Called by sum_band: > > Called by *egterg: > h_psi : 149780.99s CPU 152011.56s WALL ( 9389 calls) > g_psi : 0.08s CPU 0.13s WALL ( 6581 calls) > cdiaghg : 29.34s CPU 29.97s WALL ( 8849 calls) > cegterg:over : 1.80s CPU 1.79s WALL ( 6581 calls) > cegterg:upda : 1.33s CPU 1.31s WALL ( 6581 calls) > cegterg:last : 0.86s CPU 0.84s WALL ( 2808 calls) > cdiaghg:chol : 1.34s CPU 1.48s WALL ( 8849 calls) > cdiaghg:inve : 0.96s CPU 0.98s WALL ( 8849 calls) > cdiaghg:para : 1.74s CPU 1.89s WALL ( 17698 calls) > > Called by h_psi: > h_psi:pot : 39.93s CPU 40.82s WALL ( 9389 calls) > h_psi:calbec : 1.34s CPU 1.29s WALL ( 9389 calls) > vloc_psi : 38.33s CPU 39.21s WALL ( 9389 calls) > add_vuspsi : 0.23s CPU 0.28s WALL ( 9389 calls) > > General routines > calbec : 30.41s CPU 30.38s WALL ( 10361 calls) > fft : 0.08s CPU 0.09s WALL ( 289 calls) > fftw : 44.34s CPU 44.67s WALL ( 579174 calls) > fftc : 136683.94s CPU 138542.75s WALL (******** calls) > fftcw : 26.63s CPU 26.25s WALL ( 339050 calls) > > Parallel routines > fft_scatter : 82451.93s CPU 77795.40s WALL (******** calls) > > EXX routines > exx_grid : 0.10s CPU 0.10s WALL ( 1 calls) > exxinit : 38.19s CPU 176.06s WALL ( 5 calls) > vexx : 149740.98s CPU 151970.61s WALL ( 5822 calls) > exxenergy : 8652.21s CPU 8774.70s WALL ( 9 calls) > > PWSCF : 1d 20h10m CPU 1d 20h56m WALL > > > This run was terminated on: 9:57:17 10Jul2017 > > =------------------------------------------------------------------------------= > JOB DONE. > =------------------------------------------------------------------------------= > > Tan, Hengxin > Department of physics, THU. > Beijing 100084, China > Office: B403,New Science Building > E-mail:[email protected] > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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