Hi TengFei, You can reduce the conv_thr = 1.0d-8 (like 1.0d-3) and mixing_beta = 0.7 (how about 0.1 or 0.2) firstly and when it gets converged, you then improve it step by step.
Hopefully it works. Chenghua -------------------------------------------------------------------------------------- Chenghua Sun, PhD ARC Centre of Excellence for Functional Nanomaterials Centre for Computational Molecular Science Australian Institute for Bioengineering and Nanotechnology, AIBN Building 75, The University of Queensland Qld 4072, Brisbane, Australia Tel (617) 33463972; Fax (617) 33463992 email: c.sun1 at uq.edu.au --------------------------------------------------------------------------------------- ________________________________ From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of ??? [[email protected]] Sent: Monday, 28 March 2011 12:37 AM To: pw_forum Subject: [Pw_forum] relaxation process stopped without reaching the convergence "Tengfei Cao" Dear QE users I'm doing the relaxation calculation about graphene with hydrogen atoms absorbed on it .But for some configurations the calculation stopped by itself without achieving the convergence . I want to know what can be the reasons . What can I try to achieve the convergence .Any help will be greatly appreciated .Here is my input file: &CONTROL title = 'graphene layer' , calculation = 'relax' , restart_mode = 'restart' , outdir = './tmp' , pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' , prefix = 'graphene' , nstep = 400 , / &SYSTEM ibrav = 8 , a = 12.31 , b = 12.79312342 , c = 12.000 , nat = 66 , ntyp = 2 , occupations = 'smearing' , tot_charge = 0.0, nosym = .true. , degauss = 0.02 , smearing = 'mp' , nspin = 2 , starting_magnetization(1) = 0.9 , ecutwfc = 30.0 , ecutrho = 300.0 , / &ELECTRONS conv_thr = 1.0d-8 , mixing_mode = 'local-TF' , mixing_beta = 0.7 , diagonalization = 'david' , / &IONS / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF H 1.0000 H.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal C 0.0000000 0.0000000 0.50000000 0 0 0 C 0.10000000 5.55555671E-02 0.50000000 C 0.10000000 0.16666667 0.50000000 C 0.0000000 0.22222224 0.50000000 C 0.0000000 0.33333334 0.50000000 C 0.10000000 0.38888890 0.50000000 C 0.10000000 0.50000000 0.50000000 C 0.0000000 0.55555558 0.50000000 C 0.0000000 0.66666669 0.50000000 C 0.10000000 0.72222227 0.50000000 C 0.10000000 0.83333337 0.50000000 C 0.0000000 0.88888896 0.50000000 C 0.20000000 0.0000000 0.50000000 C 0.30000001 5.55555671E-02 0.50000000 C 0.30000001 0.16666667 0.50000000 C 0.20000000 0.22222224 0.50000000 C 0.20000000 0.33333334 0.50000000 C 0.30000001 0.38888890 0.50000000 C 0.30000001 0.50000000 0.50000000 C 0.20000000 0.55555558 0.50000000 C 0.20000000 0.66666669 0.50000000 C 0.30000001 0.72222227 0.50000000 C 0.30000001 0.83333337 0.50000000 C 0.20000000 0.88888896 0.50000000 C 0.40000001 0.0000000 0.50000000 C 0.50000000 5.55555671E-02 0.50000000 C 0.50000000 0.16666667 0.50000000 C 0.40000001 0.22222224 0.50000000 C 0.40000001 0.33333334 0.50000000 C 0.50000000 0.38888890 0.50000000 C 0.50000000 0.50000000 0.50000000 C 0.40000001 0.55555558 0.50000000 C 0.40000001 0.66666669 0.50000000 C 0.50000000 0.72222227 0.50000000 C 0.50000000 0.83333337 0.50000000 C 0.40000001 0.88888896 0.50000000 C 0.60000002 0.0000000 0.50000000 C 0.70000005 5.55555671E-02 0.50000000 C 0.70000005 0.16666667 0.50000000 C 0.60000002 0.22222224 0.50000000 C 0.60000002 0.33333334 0.50000000 C 0.70000005 0.38888890 0.50000000 C 0.70000005 0.50000000 0.50000000 C 0.60000002 0.55555558 0.50000000 C 0.60000002 0.66666669 0.50000000 C 0.70000005 0.72222227 0.50000000 C 0.70000005 0.83333337 0.50000000 C 0.60000002 0.88888896 0.50000000 C 0.80000001 0.0000000 0.50000000 C 0.90000004 5.55555671E-02 0.50000000 C 0.90000004 0.16666667 0.50000000 C 0.80000001 0.22222224 0.50000000 C 0.80000001 0.33333334 0.50000000 C 0.90000004 0.38888890 0.50000000 C 0.90000004 0.50000000 0.50000000 C 0.80000001 0.55555558 0.50000000 C 0.80000001 0.66666669 0.50000000 C 0.90000004 0.72222227 0.50000000 C 0.90000004 0.83333337 0.50000000 C 0.80000001 0.88888896 0.50000000 H 0.40000000 0.66666667 0.60000000 H 0.50000000 0.50000000 0.60000000 H 0.60000000 0.66666667 0.600000000 H 0.00000000 0.00000000 0.600000000 H 0.90000000 5.55555671E-02 0.600000000 H 0.00000000 0.88888889 0.6000000000 K_POINTS automatic 5 5 1 0 0 0 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110328/0436dcc4/attachment-0001.htm
