[QE-users] Quantum ESPRESSO Partial charges?

Hi all I need to obtain partial charge on per atom in my structure with quantum espresso. Is it possible? can enyone help me? Best regards, Sabike Ghasemi, PhD student, Iran. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu

[QE-users] not converge with BLYP-D3

D", / conv_thr = 1.0e-08 electron_maxstep = 200 mixing_beta = 7.0e-01 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {automatic} 4 4 1 0 0 0 ATOMIC_SPECIES ATOMIC_POSITIONS {angstrom} best regards, sabike ghasemi, phd student, Damg

[QE-users] calculation of magnetic permeability tensor

hi all i want to calculate magnetic permeability tensor with qe. can you help me? best regards, sabike ghasemi,phd student,damghan university,Iran. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing

[QE-users] error in phonon calaculation

hi all, after calculating scf for a 2d material,i did phonon calculation.i faced wih error. my input file : phonons of .. at Gamma tr2_ph=1.0d-12, prefix = ".." epsil=.true., trans=.true., ! lraman=.true., !elop=.true., zeu=.true., zue=.true., amass(1)= ..

Re: [QE-users] dilectric constant

ing to how you see it. Try for yourself what happens by doubling the interplanar spacing, which should not matter if you are interested in the properties of an isolated 2D sheet. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 1 Jun 2019, at 12:53, Sabike Ghasemi <

[QE-users] dilectric constant

hi all, i did PHONONIC calculation and DYNMAT calculation for calculating of dielectric constant of a 2d material. my out file is: Program DYNMAT v.6.3MaX starts on 1Jun2019 at 20: 7:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials;

Re: [QE-users] vc-relax

ry using cell_dofree = 'ibrav' in your input file. You can find the explanation of this option in the [ https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1023 | pw.x input description ] . Giovani Rech, Universidade de Caxias do Sul Caxias do Sul, Brazil On Fri, May 24, 2019 at 7:

[QE-users] vc-relax

hi all, I did vc-relax for a tetragonal crystal structure, after diong it, structure convert to orthorhombic. do it is correct? i expect stucture be tetragonal after vcrelax. phd student,damghan university,iran sabike ghasemi ___ Quantum

Re: [QE-users] error

(F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Sun, 20 Jan 2019, Sabike Ghasemi wrote: > hi paolo > i use 5.2.0 and have 3 input,2 input for minimizing electron wave functional > and 1 input for md, i did it on my cluster with version 5.0.2 without > eror,but on the &g

Re: [QE-users] error

quot; Sent: Sunday, January 20, 2019 12:19:19 PM Subject: Re: [QE-users] error On Sun, Jan 20, 2019 at 4:35 AM Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: do everyone help me? no, nobody will help you, because you did not provide enough informatio

[QE-users] error

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 : system msg for write_line failure : Bad file descriptor best regards, sabike ghasemi,phd student,iran

[QE-users] Fwd: dipole moment of isolated water molecule

From: "Sabike Ghasemi" To: "Quantum Espresso users Forum" Sent: Sunday, January 6, 2019 2:21:04 AM Subject: [QE-users] dipole moment of isolated water molecule hi all i calculated dipole moment of isolated water molecule with tefield keyword in qe.i

[QE-users] dipole moment of isolated water molecule

hi all i calculated dipole moment of isolated water molecule with tefield keyword in qe.i gain it 1.7543 debye. it is approximately true.my input file and my output file is: calculation = "scf" dipfield = .TRUE. disk_io = "default" iprint = 1 max_seconds = 8.64000e+04 nstep = 100

Re: [QE-users] vdw_corr

=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Tue, 1 Jan 2019, Sabike Ghasemi wrote

[QE-users] vdw_corr

hi all, i want to apply van der waals correction to bulk water. i use vdw_corr = "Grimme-D3", dftd3_version = 3, dftd3_threebody = .TRUE. in but result don't change with and without vanderwals. do everybody help me? best regards, sabike ghasemi phd student, damghan univer

Re: [QE-users] dipole moment

dear Ari Thank you very much for your help. I never forget your tone. This was what I wanted. sabike ghasemi,phd student in Damghan university,IRAN - Original Message - From: "Ari P Seitsonen" To: "Quantum Espresso users Forum" Sent: Monday, November 19, 2018 8:

[QE-users] Fwd: dipole moment

From: "Sabike Ghasemi" To: "Quantum Espresso users Forum" Sent: Saturday, November 17, 2018 3:08:06 PM Subject: [QE-users] dipole moment hi all, i am calculating dipole moment of water by pw.x. i do it correctly.but i don't understand "Elec. dipole"

[QE-users] dipole moment

(3) : Elec. dipole 0.0027 Ry au, 0.0068 Debye Ion. dipole 0.0040 Ry au, 0.0101 Debye Dipole 0.6902 Ry au, 1.7543 Debye Dipole field 0.0013 Ry au Potential amp. -0.0389 Ry Total length 15.1178 bohr total cpu time spent up to now is 152.0 secs End of self-consistent calculation best

[QE-users] convergence for kpoints and ecuwfc

hi all I want to optimize a supercell of graphene bilayer with 16 atoms. I choose ecut= 150 Ry , kpoints = 3*3*1, but i don't sure about it. I should converge these values before vc-relax? Can anyone help me? Best regards sabike ghasemi phd student damghan university

Re: [QE-users] molecular dynamics

SB On 23 Oct 2018, at 15:42, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: hi all, i have a question.who is difference bitween md parameter in pw.x and cp.x? ___ users mailing list [ mailto:users@lists.qu

[QE-users] molecular dynamics

hi all, i have a question.who is difference bitween md parameter in pw.x and cp.x? ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] vc-relax

dear all i want to relax atomic coordinates and lattic constants for graphene bilayer. but it dosen't converge. input file is: title = GRAPHENEBILAYER , calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './out' , wfcdir = './out' , pseudo_dir =

[QE-users] vc -relax

hello all, i am trying to apply electric field with saw-tooth like potential to bilayer graphene. but i face with problem in relaxing coordinates and lattice parameters. it doesnt converged. please help me. my input file is: calculation = 'vc-relax' , restart_mode = 'from_scratch' ,

[QE-users] abc graphene

hell all, i need to atomic coordinates of abc trilayer graphene. do every body it? ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] electric field

.. SB ___ Stefano Baroni, Trieste -- [ http://stefano.baroni.me/ | http://stefano.baroni.me ] On 16 Sep 2018, at 10:42, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: thank you for reply, but when ocupation = smearing then i face wiht an error: Berry

Re: [QE-users] electric field

t there is something you have to clean up in your input file and, possibly, in your understanding of the code. Also, we usually love to see the name and affiliation of those who post to this forum. Best wishes — Stefano B On 15 Sep 2018, at 01:21, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.i

[QE-users] (no subject)

thank you for reply, but when ocupation = smearing then i face wiht an error: Berry Phase/electric fields only for insulators! ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] electric field

hello i want to apply electric field to bilayer graphene. i am confused why do not have my output fermi energy? input is : calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './out' , wfcdir = './out' , pseudo_dir = './' , verbosity = 'high' ,

[QE-users] tefield

i want to apply external electric field (saw-tooth like potential)to few layer graphene.do every body have examples for it? please help me ___ users mailing list users@lists.quantum-espresso.org

[QE-users] electric field

hello i want to calculate dielectric constant of few layer graphene with apply of electric field(saw-tooth potential).is every body to help me? ___ users mailing list users@lists.quantum-espresso.org