[QE-users] speed up the phonon calculation of large cells
Dear experts and developers, I am calculating the phonon DOS of several large cells (30~90 atoms per unit cell). I found the calculation took too much time and if there is anything wrong, I need to wait at least I got some results. Could you give me some advice on how to speed up the calculation? Also, I found for most cases, the phonon calculation can not reach the convergence. One of my scf input and ph input is like this: title = 'Mg2Zn11', prefix = 'Mg2Zn11', calculation = 'vc-relax', restart_mode = 'from_scratch', pseudo_dir = '../', outdir = './tmp', forc_conv_thr = 1d-5, nstep = 300, / ecutwfc = 80.0, ibrav = 1, celldm(1) = 16.1581354, nat = 39, ntyp = 2, occupations = 'smearing', smearing = 'gaussian', degauss = 0.011, use_all_frac = .true. / / / / ATOMIC_SPECIES Mg 24.305 Mg.pbe-spnl-rrkjus_psl.1.0.0.UPF Zn 65.409 Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Mg0.302470 0.00 0.50 Mg0.50 0.302470 0.00 Mg0.00 0.50 0.302470 Mg0.50 0.697530 0.00 Mg0.00 0.50 0.697530 Mg0.697530 0.00 0.50 Zn0.50 0.50 0.50 Zn0.229963 0.00 0.00 Zn0.00 0.229963 0.00 Zn0.00 0.00 0.229963 Zn0.00 0.770037 0.00 Zn0.00 0.00 0.770037 Zn0.770037 0.00 0.00 Zn0.159837 0.50 0.00 Zn0.00 0.159837 0.50 Zn0.50 0.00 0.159837 Zn0.00 0.840163 0.50 Zn0.50 0.00 0.840163 Zn0.840163 0.50 0.00 Zn0.218205 0.218205 0.218205 Zn0.781795 0.781795 0.218205 Zn0.218205 0.781795 0.781795 Zn0.218205 0.781795 0.781795 Zn0.781795 0.218205 0.781795 Zn0.781795 0.781795 0.781795 Zn0.218205 0.218205 0.781795 Zn0.781795 0.218205 0.218205 Zn0.218205 0.781795 0.218205 Zn0.50 0.235252 0.341765 Zn0.341765 0.50 0.235252 Zn0.235252 0.341765 0.50 Zn0.764748 0.658235 0.50 Zn0.341765 0.50 0.764748 Zn0.764748 0.341765 0.50 Zn0.658235 0.50 0.235252 Zn0.658235 0.50 0.764748 Zn0.235252 0.658235 0.50 Zn0.50 0.764748 0.658235 Zn0.50 0.235252 0.658235 Zn0.50 0.764748 0.341765 K_POINTS automatic 8 8 8 1 1 1 tr2_ph=1.0d-16, prefix='Mg2Zn11', amass(1)= 24.305, amass(1)= 65.409, outdir='./tmp', fildyn='Mg2Zn11.dyn', ldisp=.true., nq1=4, nq2=4, nq3=4, / Regards, Sha Liu IMDEA Materials Institute C/Eric Kandel 2, Getafe 28906-Madrid, Spain ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] error from fqha.x
Dear developers and users, I am using QE to calculate the thermodynamic properties. I already calculated the phonon dos. Now I want to used the dos to calculated the vibrational entropy. The program seems to be fqha.x. While, I don't know what is the input file of fqha.x. The dos file only containing frequency and total dos? I use this as the input data, and write the input file like: fqha.phdos # this is dos file 0 # these are temperature 250 500 750 1000 and run like: fqha.x -in *in > qha.out. It stopped and the screen output is: At line 22 of file fqha.f90 (unit = 5, file = 'stdin') Fortran runtime error: End of file Error termination. Backtrace: At line 22 of file fqha.f90 (unit = 5, file = 'stdin') Fortran runtime error: End of file Error termination. Backtrace: At line 22 of file fqha.f90 (unit = 5, file = 'stdin') Fortran runtime error: End of file Error termination. Backtrace: #0 0x7f23872652da in ??? #1 0x7f2387265ec5 in ??? #2 0x7f238726668d in ??? #3 0x7f23873dca33 in ??? #4 0x7f23873dd01a in ??? #5 0x7f23873d9bff in ??? #6 0x7f23873de52c in ??? #7 0x7f23873df4bc in ??? #8 0x55f8ebd6ad95 in fqha at /home/liusha/Downloads/q-e-qe-6.3/PHonon/PH/fqha.f90:22 #9 0x55f8ebd6ab6e in main at /home/liusha/Downloads/q-e-qe-6.3/PHonon/PH/fqha.f90:85 -- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -- At line 22 of file fqha.f90 (unit = 5, file = 'stdin') Fortran runtime error: End of file Error termination. Backtrace: #0 0x7efff13c82da in ??? #1 0x7efff13c8ec5 in ??? #2 0x7efff13c968d in ??? #3 0x7efff153fa33 in ??? #4 0x7efff154001a in ??? #5 0x7efff153cbff in ??? #6 0x7efff154152c in ??? #7 0x7efff15424bc in ??? #8 0x55b18ff93d95 in fqha at /home/liusha/Downloads/q-e-qe-6.3/PHonon/PH/fqha.f90:22 #9 0x55b18ff93b6e in main at /home/liusha/Downloads/q-e-qe-6.3/PHonon/PH/fqha.f90:85 The qha.out is : File containing the dos >>> File containing the dos >>> File containing the dos >>> File containing the dos >>> Could help me? Best regards, Sha ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] vc-relax not converge and the energy cycles
Dear Sir, I am running vc-relax using pw.x. But now, some structures are still not converged. The energy and enthalpy are cycling in some values. Please tell me why this happen? And how to solve it? Thank you~ number of scf cycles= 28 number of bfgs steps= 24 enthalpy old=-264.9902566026 Ry enthalpy new=-264.9902565846 Ry !total energy =-264.99025637 Ry Harris-Foulkes estimate =-264.99025637 Ry estimated scf accuracy< 1.2E-09 Ry number of scf cycles= 29 number of bfgs steps= 24 enthalpy old=-264.9902566026 Ry enthalpy new=-264.9902563710 Ry !total energy =-264.99025656 Ry Harris-Foulkes estimate =-264.99025657 Ry estimated scf accuracy< 3.7E-09 Ry number of scf cycles= 30 number of bfgs steps= 24 enthalpy old=-264.9902566026 Ry enthalpy new=-264.9902565625 Ry !total energy =-264.99025639 Ry Harris-Foulkes estimate =-264.99025640 Ry estimated scf accuracy< 7.5E-09 Ry number of scf cycles= 31 number of bfgs steps= 24 enthalpy old=-264.9902566026 Ry enthalpy new=-264.9902563914 Ry !total energy =-264.99025656 Ry Harris-Foulkes estimate =-264.99025656 Ry estimated scf accuracy< 3.8E-09 Ry number of scf cycles= 32 number of bfgs steps= 24 enthalpy old=-264.9902566026 Ry enthalpy new=-264.9902565602 Ry !total energy =-264.99025640 Ry Harris-Foulkes estimate =-264.99025640 Ry estimated scf accuracy< 2.1E-09 Ry Regards, Sha ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
