Re: [QE-users] how to obtain random initial velocities with CP
Hi Eduardo apparently ions_velocities="random" does not set random initial velocities, but velocity rescaling. Not sure why. In any event: I am not sure that starting the CP dynamics from ground-state positions and electrons and nonzero initial velocities is a good idea. Paolo On Sun, Oct 14, 2018 at 8:21 PM Eduardo Menendez wrote: > Hi, > I am unable to start a MD with CP with random velocities setting an > initial temperature, using QE 6.3. Reading the input description I > understood that I could start it using ion_velocities = > 'random', tempw= starting T. However, I always start with 0 temperature. > > This is my output > &CONTROL > calculation = 'cp' , > restart_mode = 'restart' , > pseudo_dir = './' , > outdir='./tmp', > wfcdir='./tmp', > prefix='mapi', > nstep = 500, >dt = 4.13413733424, > ndr = 51, > ndw = 51, > iprint =50, > isave = 50, > / > &SYSTEM > ibrav=0, >celldm(1)=1.889726132885 , > nat=768, > ntyp=5, > ecutwfc=35.0 ! 50, > ecutrho=200.0 , ! 180, > input_dft = 'pbesol', > nr1b=21, nr2b=21, nr3b=21, ! nr1b=(2*r_cut)/(Lx)*nr1 > nbnd = 1700, > / > &ELECTRONS > conv_thr = 1.0e-5, > ! options for CP > emass = 400.d0, ! default, Mosconi et al,PCCP 16,16137 (2014), > doi: 10.1039/C4CP00569D > emass_cutoff = 2.5d0, ! default > electron_dynamics = 'verlet' , > > / > &IONS > ion_dynamics = 'verlet' , ! 'verlet' , > ! ion_temperature = 'not_controlled', > ion_velocities = 'random', >tempw = 600.0 , > / > &CELL > cell_dynamics = 'none' > / > In the output I read >Ionic position will be re-read from restart file >All atoms are allowed to move >Ionic temperature control via canonical velocities rescaling : >temperature required = 600.0K, tolerance = 100.0K > .. > nfi ekinc temph tempp etot > enthal econsecont vnhh > xnhh0 vnhpxnhp0 > 50.021295550680.00.00 -12738.991035174058 > -12738.991035174058 -12738.991033373713 -12738.991031244159 0. > 0. 0. 0. > 60.057131825070.00.00 -12738.991057915813 > -12738.991057915813 -12738.991042309621 -12738.991036596439 0. > 0. 0. 0. > > nfi begins at 5 because there were 4 previous steepest descent dynamics > (ould I reset the nfi counter? ), which got the wfc from a PWSCF > self-consistent run. > > Thanks, > > Eduardo Menendez Proupin > University of Chile > www.gnm.cl/emenendez > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast
QE version? On Sat, Oct 20, 2018 at 9:01 AM arini kar wrote: > Dear Quantum Espresso users, > > I have been trying to relax a 2x2x1 supercell of hematite doped with Ge > and an oxygen vacancy. However, after a few electronic iterations, I > received the following error: > > Fatal error in PMPI_Bcast: Other MPI error, error stack: > PMPI_Bcast(2112): MPI_Bcast(buf=0x11806c00, count=7500, > MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed > MPIR_Bcast_impl(1670)...: > I_MPIR_Bcast_intra(1887): Failure during collective > MPIR_Bcast_intra(1524)..: Failure during collective > Fatal error in PMPI_Bcast: Other MPI error, error stack: > PMPI_Bcast(2112): MPI_Bcast(buf=0x56fced0, count=7500, > MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed > MPIR_Bcast_impl(1670)...: > I_MPIR_Bcast_intra(1887): Failure during collective > MPIR_Bcast_intra(1524)..: Failure during collective > Fatal error in PMPI_Bcast: Other MPI error, error stack: > PMPI_Bcast(2112): MPI_Bcast(buf=0x1080d330, count=7500, > MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed > MPIR_Bcast_impl(1670)...: > I_MPIR_Bcast_intra(1887): Failure during collective > MPIR_Bcast_intra(1524)..: Failure during collective > Fatal error in PMPI_Bcast: Other MPI error, error stack: > PMPI_Bcast(2112): MPI_Bcast(buf=0x10c025c0, count=7500, > MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed > MPIR_Bcast_impl(1670)...: > I_MPIR_Bcast_intra(1887): Failure during collective > MPIR_Bcast_intra(1524)..: Failure during collective > Fatal error in PMPI_Bcast: Other MPI error, error stack: > PMPI_Bcast(2112): MPI_Bcast(buf=0x112e96c0, count=7500, > MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed > MPIR_Bcast_impl(1670)...: > I_MPIR_Bcast_intra(1887): Failure during collective > MPIR_Bcast_intra(1524)..: Failure during collective > [16:ycn213.en.yuva.param] unexpected disconnect completion event from > [7:ycn217.en.yuva.param] > Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 > internal ABORT - process 16 > > The input file for the same is attached below. Since, I am new to Quantum > Espresso, I am not able to find a solution to the problem. I request you to > help me with possible corrections. > > Regards > Arini Kar > M.Sc.-Ph.D. > IIT Bombay > India > > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Thermodynamic Study
What is printed is the enthalpy, E+PV. For the other thermodynamical quantities you will need to compute the phonon spectra. Paolo On Sun, Oct 21, 2018 at 11:15 AM Mohammadreza Hosseini < mhr.hosse...@modares.ac.ir> wrote: > Dear QE Users > > > I am going to compute and study thermodynamic quantities such as enthalpy, > Gibbs free energy , entropy and etc. Hoe can I perform using Quantum > Espresso ? I have checked an enthalpy is printed in output of VC-relax. Can > I consider this as formation enthalpy ? > > > > Mohammadreza Hosseini > > Tarbiat Modares University , Tehran, Iran > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Problems with DFT+U and spin-orbit coupling
I'm attaching the input files here. On Mon, Oct 22, 2018 at 10:30 AM Payal Chaudhary 5-Yr IDD Material Sci. & Tech. wrote: > Dear users, > > I am trying to do DFT+U calculations on a system which involves spin-orbit > coupling. When the calculations are done without considering spin-orbit > coupling, or without using +U, the program runs without errors. When the > two are included together, there is the following error during DOS > calculation: > > Error in routine d_matrix_so (7): > D_S (j=1/2) for this symmetry operation is not unitary > > This error has been mentioned in this mailing list a few times already, > but no solution has been proposed till now. Any help will be greatly > appreciated. > > I tried changing the kinetic energy cutoff, k-points and degauss values > but the error persists. > > I am using QE version 6.3. > > Thanks and regards, > Payal Chaudhary > Senior graduate > IIT (BHU) Varanasi > India > nscf.in Description: Binary data pdos.in Description: Binary data scf.in Description: Binary data ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Problems with DFT+U and spin-orbit coupling
Dear users, I am trying to do DFT+U calculations on a system which involves spin-orbit coupling. When the calculations are done without considering spin-orbit coupling, or without using +U, the program runs without errors. When the two are included together, there is the following error during DOS calculation: Error in routine d_matrix_so (7): D_S (j=1/2) for this symmetry operation is not unitary This error has been mentioned in this mailing list a few times already, but no solution has been proposed till now. Any help will be greatly appreciated. I tried changing the kinetic energy cutoff, k-points and degauss values but the error persists. I am using QE version 6.3. Thanks and regards, Payal Chaudhary Senior graduate IIT (BHU) Varanasi India ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Thermodynamic Study
Hello, you May use QHA module for thermodynamic study which is based on quasi harmonic approximation. Alternatively you may also explore thermo_pw module which can be easily interface with qe engine. On Sun, Oct 21, 2018, 2:45 PM Mohammadreza Hosseini < mhr.hosse...@modares.ac.ir> wrote: > Dear QE Users > > > I am going to compute and study thermodynamic quantities such as enthalpy, > Gibbs free energy , entropy and etc. Hoe can I perform using Quantum > Espresso ? I have checked an enthalpy is printed in output of VC-relax. Can > I consider this as formation enthalpy ? > > > > Mohammadreza Hosseini > > Tarbiat Modares University , Tehran, Iran > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] vc-relax
Deal all, I have done some calculations for pristine graphene structure using B3LYP pseudo potential on my laptop and every think was perfect , then I buy a new system with Intel Core i7-8700K 6-Core 12-Thread Processor Review and I redo the same calculations using the same input files used before but by just fixing the outdir and applying the parallelization on the 12-thread (mpiexe -n 12 ...). The result was horrible, the relaxation gives wrong bond lenghts of the graphene structure (approximately 1.5 and 1.3 Angstrom) that are completely different from that given on the laptop (approximately 1.42 Angstrom). Can anyone help to determine the reason of this problem and how can I solve it? Thank you very much, Zhour -- This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Thermodynamic Study
Dear QE Users I am going to compute and study thermodynamic quantities such as enthalpy, Gibbs free energy , entropy and etc. Hoe can I perform using Quantum Espresso ? I have checked an enthalpy is printed in output of VC-relax. Can I consider this as formation enthalpy ? Mohammadreza Hosseini Tarbiat Modares University , Tehran, Iran ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
