Dear Éric Germaneau, I did a test on gap of Silicon using tb09. This time I used a another pseudopotential (Si.tpss-mt.UPF) and it converged lastly. But the gap converged to 1.75 eV, larrger than experimental results (1.17eV). I saw a literature on the gap calculaion with MBJ (tb09) for silicon, and it showed that theoretical results coincide with that in experiment. I an confused. A few days ago, I tried to installed the libxc linked to QE, and my procedure was the following, 1. intall libxc; 2. install QE and modify make.sys, (DFLAGS = -D__LIBXC -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS LD_LIBS = -L/home/plgong/software/QE512/libxc-2.2.2/lib -lxcf90 -lxc) The above make QE linkig libxc sucessfully. But, I have a question: I do not understand the tips 1. move to libxc, getting rid of all duplicated functionals, keeping only those that are not available in libxc; 2. add the possibility to use any functional from libxc (currently only a few can be used). This may require serious restructuring work in our XC functional (il-)logic, that has become clumsy, obscure and redundant.
Whether the above installation leads to larger gap in my test? Best wishes P L Gong > -----原始邮件----- > 发件人:"Éric Germaneau" <german...@sjtu.edu.cn> > 发送时间:2015年4月8日 星期三 > 收件人:"PWSCF Forum" <pw_forum@pwscf.org> > 抄送: > 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem > > I'll install it and make the test. > Just give me some little time please. > > > On 04/07/2015 08:44 PM, plgong wrote: > > > Dear pwscf_user, > > Recently, I used the tb09 (Meta-GGA) in the version of QE5.1.2, but it > > aways did not converge. > > The error is like, > > 'Error in routine cdiaghg (23): > > eigenvectors failed to converge' > > > > I have performed too much tests on Ecutoff, k_points, degauss, as well as > > reduce mixing. What should I do? > > > > > > My input file is, > > > > &CONTROL > > calculation = 'scf' , > > restart_mode = 'from_scratch' , > > outdir = './tmp' , > > pseudo_dir = './' , > > verbosity='high', > > prefix = 'graphene' , > > / > > &SYSTEM > > ibrav =0, > > nat = 2 > > ntyp = 1, > > celldm(1)=1.89, > > ecutwfc= 60 > > input_dft='tb09' > > nosym = .false. , > > tot_charge = 0.000000, > > occupations = 'fixed', nbnd=24 > > / > > &ELECTRONS > > conv_thr = 1.D-7 , > > mixing_mode = 'plain' , > > mixing_beta = 0.1D0 , mixing_ndim=12 > > diagonalization = 'cg' , > > / > > &IONS > > ion_dynamics = 'bfgs' , > > pot_extrapolation = 'second_order' , > > wfc_extrapolation = 'second_order' , > > / > > ATOMIC_SPECIES > > Si 12.01000 Si.pz-vbc.UPF > > K_POINTS automatic > > 12 12 12 0 0 0 > > CELL_PARAMETERS > > 0.000000000000000 2.715350000000000 2.715350000000000 > > 2.715350000000000 -0.000000000000001 2.715350000000000 > > 2.715350000000000 2.715349999999999 -0.000000000000000 > > ATOMIC_POSITIONS (crystal) > > Si 0.0000000000000000 0.0000000000000000 0.0000000000000000 > > Si 0.2500000000000000 1.2500000000000002 0.2500000000000001 > > > > > > > > PL Gong > > -- > > > > ==================================================== > > Addr: Institute of Solid State Physics, Chinese Academy of > > Sciences, Hefei, Anhui 230031, China > > Tel: +86-551-65591591(office), 18756086113(cell phone) > > Email: plg...@theory.issp.ac.cn > > ======================================================================== > > > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Éric Germaneau (艾海克), Specialist > Center for High Performance Computing > Shanghai Jiao Tong University > Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China > Email:german...@sjtu.edu.cnMobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn -- ==================================================== Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ======================================================================== _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum