Thank you for your reply.
Best, Amir M. Mofrad Graduate Research Assistant Chemical Engineering Department University of Missouri ________________________________ From: [email protected] <[email protected]> on behalf of Máximo Ramírez <[email protected]> Sent: Monday, July 18, 2016 10:54:19 AM To: PWSCF Forum Subject: Re: [Pw_forum] VC-RELAX not converged Hello Amir, You can try the following: Use more denser k-points Grater value for nstep and electron_maxstep Also you can use lesser value for mixing_beta El 18/07/16 a las 11:40, Mofrad, Amir Mehdi (MU-Student) escribió: Dear all, I want to do a cell optimization but I keep getting the same error: task # 2 from ggen : error # 4 g-vectors missing ! Here is my input file in case you might need to take a look at: &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './scratch' , wfcdir = './scratch' , pseudo_dir = '/global/espresso/pseudo' , prefix = 'SOD' , verbosity = 'high' , etot_conv_thr = 1e-5 , forc_conv_thr = 1e-4 , nstep = 50 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 0, nat = 42, ntyp = 4, ecutwfc = 35 , ecutrho = 350 , / &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 cell_dynamics = 'bfgs', / CELL_PARAMETERS bohr 16.720296750 0.000000000 0.000000000 0.000000000 16.720296750 0.000000000 0.000000000 0.000000000 16.720296750 ATOMIC_SPECIES Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF Na 22.989769 Na.pbe-sp-van_ak.UPF ATOMIC_POSITIONS angstrom Si 2.21200 0.00000 4.42400 Si 6.63600 0.00000 4.42400 Si 4.42400 2.21200 0.00000 Si 4.42400 6.63600 0.00000 Si 0.00000 4.42400 2.21200 Si 0.00000 4.42400 6.63600 Al 2.21200 4.42400 0.00000 Al 6.63600 4.42400 0.00000 Al 0.00000 2.21200 4.42400 Al 0.00000 6.63600 4.42400 Al 4.42400 0.00000 2.21200 Al 4.42400 0.00000 6.63600 O 1.20864 3.83826 1.31835 O 7.63936 5.00974 1.31835 O 7.63936 3.83826 7.52965 O 1.20864 5.00974 7.52965 O 1.31835 1.20864 3.83826 O 1.31835 7.63936 5.00974 O 7.52965 7.63936 3.83826 O 7.52965 1.20864 5.00974 O 3.83826 1.31835 1.20864 O 5.00974 1.31835 7.63936 O 3.83826 7.52965 7.63936 O 5.00974 7.52965 1.20864 O 8.26226 5.63264 5.74235 O 0.58574 3.21536 5.74235 O 8.26226 3.21536 3.10565 O 0.58574 5.63264 3.10565 O 5.63264 5.74235 8.26226 O 3.21536 5.74235 0.58574 O 3.21536 3.10565 8.26226 O 5.63264 3.10565 0.58574 O 5.74235 8.26226 5.63264 O 5.74235 0.58574 3.21536 O 3.10565 8.26226 3.21536 O 3.10565 0.58574 5.63264 Na 1.33074 1.33074 1.33074 Na 7.51726 7.51726 1.33074 Na 7.51726 1.33074 7.51726 Na 1.33074 7.51726 7.51726 Na 5.75474 5.75474 5.75474 Na 3.09326 3.09326 5.75474 K_POINTS automatic 2 2 2 1 1 1 Any help would be thoroughly appreciated. Best, Amir M. Mofrad Graduate Research Assistant Chemical Engineering Department University of Missouri _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum -- Máximo Ramírez
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