Dear Éric Germaneau, Thanks for you reply. My inputfile is, &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './tmp' , pseudo_dir = './' , verbosity='high', prefix = 'graphene' , nstep=200 / &SYSTEM ibrav =0, nat = 2 ntyp = 1, celldm(1)=1.89, ecutwfc= 30, input_dft='tb09' nosym = .false. , tot_charge = 0.000000, occupations = 'fixed', nbnd=24 / &ELECTRONS conv_thr = 1.D-5 , mixing_mode = 'plain' , mixing_beta = 2.0D0 , 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 1 1 1 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
My outfile is, Program PWSCF v.5.1.2 starts on 8Apr2015 at 13:55:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' , ignored Warning: card POT_EXTRAPOLATION = 'SECOND_ORDER' , ignored Warning: card WFC_EXTRAPOLATION = 'SECOND_ORDER' , ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = TB09 ( 0 0 0 0 0 3) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 433 433 151 5985 5985 1243 bravais-lattice index = 0 lattice parameter (alat) = 1.8900 a.u. unit-cell volume = 270.3291 (a.u.)^3 number of atoms/cell = 2 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'm not sure whether you are using the TB09, check the beginning of the > outfile. > As soon as I've time, I'll make the test myself. > Can you share your input file ? > I think you are using TPSS pseudopotential not TB09. > > > On 04/08/2015 09:05 AM, plgong wrote: > > > 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 > > -- > 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 > M:german...@sjtu.edu.cnp:+86-136-4161-6480 W: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