Re: [Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x
Dear Dr. Iurii Timrov, Thanks for the reply. "The two codes (Lanczos and Davidson) must give you the same absorption spectrum (when both are converged)." How to check the convergence for both the codes ?? I was checking the optical absorption spectra for CH4 molecule (using the given example for the TDDFPT package) using both the code. They are not matching with each other. Also I was trying to do for Carbon-dimer. In this case also, the spectrum using both the codes are not matching with each other. The input files are given below. I have checked the ecut & ecutfock convergence and also relaxed the structure. *For turbo_davidson.x ::* *PW.X:*&CONTROL calculation = "scf", restart_mode = "from_scratch" prefix = "C2", pseudo_dir = "../pseudo/", outdir = "./tmp/", / &SYSTEM ibrav = 0, nat = 2, ntyp = 1, ecutwfc = 75, ecutfock = 75, nosym = .true., input_dft = 'PBE0', x_gamma_extrapolation = .false., exxdiv_treatment = 'vcut_spherical', / &ELECTRONS conv_thr= 1.D-10, mixing_beta = 0.6, adaptive_thr = .true., / CELL_PARAMETERS angstrom 10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 ATOMIC_SPECIES C 12.01 C.pbe-mt_gipaw.UPF ATOMIC_POSITIONS (angstrom) C1.248029552 0.0 0.0 C0.0 0.0 0.0 K_POINTS {Gamma} *Turbo_davidson.x:*&lr_input prefix="C2", outdir="./tmp/", / &lr_dav ecutfock = 75, num_eign=30, num_init=60, num_basis_max = 300, residue_conv_thr = 1.0E-4, start = 0.0 finish = 1.0, step = 0.0005, broadening = 0.005, reference = 0.0, d0psi_rs = .true., lshift_d0psi = .true., p_nbnd_virt = 20 / *For turbo_lanczos.x ::* I used the same file for pw.x as given above. *Turbo_lanczos.x:*&lr_input prefix="C2", outdir="./tmp/", restart_step=500, / &lr_control itermax=2000, ipol=4, ecutfock = 75, pseudo_hermitian = .true., d0psi_rs = .true., / *Turbo_spectrum.x:*&lr_input prefix='C2', outdir="./tmp/", itermax0 = 410 itermax = 1 epsil=0.01 start=0.0d0 end=1.50d0 increment=0.001d0 ipol=4 / Thanks & regards, Prem Sen Ph.D. Student, IIT Bombay *,* Mumbai,India *.* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] QE installation with OpenMPI
Dear QE users, I am trying to install QE on a parallel machine; I have already compiled the OpenMPI(v 2.0.1) library and tested it with some simple codes without problems. When I compile QE by this command: ./configure FC=mpifort F77=mpifort CC=mpicc I get this warning message: checking version of mpif90... gfortran gcc version 5.4.0 20160609 (Ubuntu 5.4.0-6ubuntu1~16.04.4) configure: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler mpifort was detected configure: WARNING: assuming F90=gfortran, discarding mpifort and QE has problems in running in parallelization. If I don't specify the compilers' flags I find no warning but I still have the same parallelization issue, that means that the calculation in not starting on the host (I can only see an orted process) and I have an mpirun process on the master. Can you help me in solving this puzzle? Thanks in advance, -- Aldo Ugolotti Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] QE installation with OpenMPI
On Tue, Jan 24, 2017 at 5:25 PM, Aldo Ugolotti wrote: > ./configure FC=mpifort F77=mpifort CC=mpicc try "./configure MPIF90=mpiifort FC=ifort CC=icc" Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] QE installation with OpenMPI
Dear Aldo Try this ./configure --enable-parallel MPIF90=mpiifort --with-scalapack=intel -- Amer HAMZAOUI Departement of physics UFAS1 - ALGERIA -- Le Mardi 24 janvier 2017 17h28, Aldo Ugolotti a écrit : Dear QE users, I am trying to install QE on a parallel machine; I have already compiled the OpenMPI(v 2.0.1) library and tested it with some simple codes without problems. When I compile QE by this command: ./configure FC=mpifort F77=mpifort CC=mpicc I get this warning message: checking version of mpif90... gfortran gcc version 5.4.0 20160609 (Ubuntu 5.4.0-6ubuntu1~16.04.4) configure: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler mpifort was detected configure: WARNING: assuming F90=gfortran, discarding mpifort and QE has problems in running in parallelization. If I don't specify the compilers' flags I find no warning but I still have the same parallelization issue, that means that the calculation in not starting on the host (I can only see an orted process) and I have an mpirun process on the master. Can you help me in solving this puzzle? Thanks in advance, -- Aldo Ugolotti Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] QE installation with OpenMPI
Dear Paolo and Amer, the parallelization environment is (correctly?) detected by the configuration script. I am not relying on Intel compiler, I only have gfortran for now, but I just changed the flags accordingly like FC=gfortran CC=gcc, but I still have issues. Regards, -- Aldo Ugolotti Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] K-Points problem in scf calculation
Sir,I am trying to calculate the band structure of ZnO doped with Cobalt. While doing SCF calculation i am encountering a problem. First i did calculation by using K points automatic 6 6 4 and from scf.out i used k points and edited the scf.in file (47 K points).when i tried to run the scf calculation, there are 140 k points in scf.out file, so i stopped the calculation.Please guide me in understanding why such a difference is happening between given k points and output k points Here is the scf.in file which i used for calculation. &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' , wfcdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' , pseudo_dir = '/home/mcv/espresso-5.3.0/pseudo/' , prefix = 'ZnCo2' , lkpoint_dir = .true. , disk_io = 'high' , verbosity = 'high' , / &SYSTEM ibrav = 0, nat = 32, ntyp = 3, ecutwfc = 50 , ecutrho = 200 , nbnd = 200, tot_charge = 0.00, occupations = 'smearing' , one_atom_occupations = .true. , degauss = 0.01 , smearing = 'marzari-vanderbilt' , nspin = 2 , starting_magnetization(1) = 0.0, starting_magnetization(2) = 0.5, starting_magnetization(3) = 0.0, lda_plus_u = .true. , lda_plus_u_kind = 0 , Hubbard_U(1) = 12.0, Hubbard_U(2) = 4.0, U_projection_type = 'ortho-atomic' , / &ELECTRONS conv_thr = 1.D-10 , startingpot = 'atomic' , startingwfc = 'atomic' , mixing_mode = 'local-TF' , mixing_beta = 0.01 , diagonalization = 'david' , / CELL_PARAMETERS bohr 12.281707140 0.0 0.0 -6.140853572 10.636270390 0.0 0.0 0.0 19.669023980 ATOMIC_SPECIES Zn 65.38000 Zn.pbesol-nc.UPF Co 58.93320 Co.pbesol-n-nc.UPF O 15.0 O.pbesol-nc.UPF ATOMIC_POSITIONS crystal Zn 0.16650 0.33300 0.0 Zn 0.16650 0.33300 0.5 Zn 0.16650 0.83300 0.0 Zn 0.16650 0.83300 0.5 Zn 0.66650 0.33300 0.0 Zn 0.66650 0.33300 0.5 Zn 0.66650 0.83300 0.0 Co 0.66650 0.83300 0.5 Zn 0.83350 0.16650 0.25000 Zn 0.83350 0.16650 0.75000 Zn 0.83350 0.66650 0.25000 Zn 0.83350 0.66650 0.75000 Zn 0.33350 0.16650 0.25000 Zn 0.33350 0.16650 0.75000 Zn 0.33350 0.66650 0.25000 Co 0.33350 0.66650 0.75000 O 0.16650 0.33300 0.19105 O 0.16650 0.33300 0.69105 O 0.16650 0.83300 0.19105 O 0.16650 0.83300 0.69105 O 0.66650 0.33300 0.19105 O 0.66650 0.33300 0.69105 O 0.66650 0.83300 0.19105 O 0.66650 0.83300 0.69105 O 0.83350 0.16650 0.44105 O 0.83350 0.16650 0.94105 O 0.83350 0.66650 0.44105 O 0.83350 0.66650 0.94105 O 0.33350 0.16650 0.44105 O 0.33350 0.16650 0.94105 O 0.33350 0.66650 0.44105 O 0.33350 0.66650 0.94105 K_POINTS crystal 47 0.0 0.0 0.0 0.006944400 0.0 0.0 0.25000 0.013888900 0.0 0.0 -0.5 0.006944400 0.0 0.16700 0.0 0.02800 0.0 0.16700 0.25000 0.02800 0.0 0.16700 -0.5 0.02800 0.0 0.33300 0.0 0.02800 0.0 0.33300 0.25000 0.02800 0.0 0.33300 -0.5 0.02800 0.0 -0.5 0.0 0.013888900 0.0 -0.5 0.25000 0.02800 0.0 -0.5 -0.50
Re: [Pw_forum] QE installation with OpenMPI
On Jan 24, 2017, at 9:51 AM, Aldo Ugolotti wrote: > I am not relying on Intel compiler, I only have gfortran for now, but I just > changed the flags accordingly like FC=gfortran CC=gcc, but I still have > issues. If you do not have Intel compilers installed, just run "./configure --enable-parallel" without specify MPIF90, FC or CC. -- Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] ibrav=3 crystal axes
Dear all, I have a question regarding ibrav=3 crystal axes, which are reported as v1=(a/2)(1,1,1), v2=(a/2)(-1,1,1), v3=(a2/2)(-1,-1,1) Should these be rather: v1=(a/2)(-1,1,1), v2=(a/2)(1-,1,1), v3=(a2/2)(1,1,-1) ? I encountered this problem when I performed an scf simulation on a Molybdenum Im-3m crystal in its primitive form. The crystal's dimensions are a=b=c=2.725Angstrom, and alpha=beta=gamma=109.47 deg. The crystal axes as reported in the output file however would give: a=b=c=2.725Angstrom, and alpha=beta=70.53deg, beta=109.47 deg. I am runnning on QE 5.2.1 kind regards, Mihalis Kavousanakis ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum