[QE-users] an error while installing quantum espresso
dear all I tried to install espresso-5.4.0 in parallel in our cluster following the next steps ~>./configure ~>make pw , I encountered this problem,: /usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_BlacsAbort.o): In function `BI_BlacsAbort': _BI_BlacsAbort.c:(.text+0x26): undefined reference to `ompi_mpi_comm_world' /usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_Pack.o): In function `BI_Pack': _BI_Pack.c:(.text+0x13): undefined reference to `ompi_mpi_byte' _BI_Pack.c:(.text+0x6b): undefined reference to `ompi_mpi_packed' /usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_GetMpiGeType.o): In function `BI_GetMpiGeType': _BI_GetMpiGeType.c:(.text+0x32): undefined reference to `ompi_mpi_byte' /usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_GetMpiTrType.o): In function `BI_GetMpiTrType': _BI_GetMpiTrType.c:(.text+0xa4): undefined reference to `ompi_mpi_byte' /usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_MPI_C_to_f77_trans_comm.o): In function `BI_MPI_C_to_f77_trans_comm': _BI_MPI_C_to_f77_trans_comm.c:(.text+0x6): undefined reference to `MPI_Comm_c2f' /usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(sys2blacs_handle_.oo): In function `Csys2blacs_handle': _sys2blacs_handle_.c:(.text+0x21): undefined reference to `ompi_mpi_comm_null' _sys2blacs_handle_.c:(.text+0x98): undefined reference to `ompi_mpi_comm_world' _sys2blacs_handle_.c:(.text+0x166): undefined reference to `ompi_mpi_comm_world' /usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_MPI_F77_to_c_trans_comm.o): In function `BI_MPI_F77_to_c_trans_comm': _BI_MPI_F77_to_c_trans_comm.c:(.text+0x6): undefined reference to `MPI_Comm_f2c' make[2]: *** [pw.x] Erreur 1 make[2]: quittant le répertoire « /usr/users/iff_th1/rezo/espresso-5.4.0/PW/src » make[1]: *** [pw] Erreur 1 make[1]: quittant le répertoire « /usr/users/iff_th1/rezo/espresso-5.4.0/PW » make: *** [pw] Erreur 1 can any one help me to fix this problem, best regards foudil zaabar univarsity of bejaia algeria ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] how to get data.save for yambo code using qe-6.3
dear Manu thanks for your help i used W_collect =true for scf and nscf calculation, as you told me , in the" outdir = './test', " , i only got the file "mose2.xml" and the folder "mose2.save" without g-vectors(k-points), >~ls /mose2.save charge-density.datwfc10.dat wfc14.dat wfc18.dat wfc3.dat wfc7.dat data-file-schema.xml wfc11.dat wfc15.dat wfc19.dat wfc4.dat wfc8.dat Mo_dojo_r.upf wfc12.dat wfc16.dat wfc1.dat wfc5.dat wfc9.dat Se_dojo_r.upf wfc13.dat wfc17.dat wfc2.dat wfc6.dat NOTE:I used the same input using espresso-5.4.0, this gave me the complete data.save (g-vectors, data-file.xml, charge-density.da, gvectors.dat Mo_dojo_r.upf, Se_dojo_r.upf ) best regards From: users on behalf of Manu Hegde Sent: Saturday, November 17, 2018 6:56 PM To: Quantum Espresso users Forum Subject: Re: [QE-users] how to get data.save for yambo code using qe-6.3 You should use wf_collect= true for scf calculations. make sure you have g-vectors saved in your output. Follow this tutorial, http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties First steps: a walk through from DFT to optical properties - The Yambo Project - YAMBO code<http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties> www.yambo-code.org In this tutorial you will learn how to calculate optical spectra using Yambo, starting from a DFT calculation and ending with a look at local field effects in the optical response. HTH, Manu On Sat, Nov 17, 2018 at 5:48 AM foudil zaabar mailto:foufou191...@hotmail.fr>> wrote: dear all can any one help me to know how to get data.save for yambo code using qe-6.3 i want to calculat scf and nscf using qe-6.3, to get the data base ""prefix.save "" for yambo calculation but i have got only the wavefunction without the k points (eigenvalues) i used the following flags in the control namelist for scf calculation = 'scf', pseudo_dir = '/local/funsilab/karim/foud/outil', restart_mode='from_scratch', prefix='mose2', outdir = './test', etot_conv_thr = 1.0D-6 verbosity = 'high' , for nscf###"" / calculation = 'nscf', pseudo_dir = "/local/funsilab/karim/foud/outil", restart_mode='from_scratch', prefix='mose2', outdir = './test', etot_conv_thr = 1.0D-6 wf_collect= .true. verbosity = 'high' , knowing, that i have used the same input for qe-5.4.0 but have gote the point k and the wavefunction best regards zaabar foudil university of bejaia algeria ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] how to get data.save for yambo code using qe-6.3
dear all can any one help me to know how to get data.save for yambo code using qe-6.3 i want to calculat scf and nscf using qe-6.3, to get the data base ""prefix.save "" for yambo calculation but i have got only the wavefunction without the k points (eigenvalues) i used the following flags in the control namelist for scf calculation = 'scf', pseudo_dir = '/local/funsilab/karim/foud/outil', restart_mode='from_scratch', prefix='mose2', outdir = './test', etot_conv_thr = 1.0D-6 verbosity = 'high' , for nscf###"" / calculation = 'nscf', pseudo_dir = "/local/funsilab/karim/foud/outil", restart_mode='from_scratch', prefix='mose2', outdir = './test', etot_conv_thr = 1.0D-6 wf_collect= .true. verbosity = 'high' , knowing, that i have used the same input for qe-5.4.0 but have gote the point k and the wavefunction best regards zaabar foudil university of bejaia algeria ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
