[Pw_forum] command line for pwo2xsf.sh
Dear QE users,What command line should I use to run pwo2xsf.sh?I tried this but not success:pwo2xsf.sh --animxsf|-a file.out sc.out Best,JaretASU___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] imaginary frequency at extended Q point
Try reducing the tr2_ph parameter. 1D-11 is too high. I have had similar
problems in the past and it was solved by reducing tr2_ph. I would suggest
trying 1D-13 or 1D-14.
-Sridhar
Purdue University
On Mon, Oct 19, 2015 at 9:36 PM, 潭影空人心 <774729...@qq.com> wrote:
> Dear all,
>I used nq1 = 2, nq2 = 2, nq3 = 2 and nq1 = 4, nq2 = 4, nq3 = 4
> ,respectively, to do a phonon calculation. There is no imaginary
> frequency at the calculated Q points, but after calculations of Q2R and
> MATDYN, imaginary frequencies appear near GAMMA point(not GAMMA point).
>
> My settings are as follows:
> 1.lattice relaxation under pressure:
>
> calculation = 'vc-relax'
>
> restart_mode = 'from_scratch'
> prefix= 'cras'
>
> pseudo_dir= '/data1/tan1/software/espresso-5.1/pseudo/'
> outdir= './tempdir/'
> etot_conv_thr = 1.0D-6
> forc_conv_thr = 1.0D-4
> tstress = .true.
> tprnfor = .true.
>
> /
>
> ibrav = 8
> A = 5.58
> B = 3.36
> C = 6.17
> nat = 8
> ntyp = 4
> ecutwfc = 120
> occupations = 'smearing'
> smearing = 'methfessel-paxton'
> degauss = 0.04
> nspin = 2
> starting_magnetization(1) = -1
> starting_magnetization(2) = 1
> starting_magnetization(3) = 0
> starting_magnetization(4) = 0
> /
>
> electron_maxstep = 100
> conv_thr = 1.0d-6
> mixing_beta = 0.7
>
> /
>
> ion_dynamics = 'bfgs'
> /
>
>press = 1500
>cell_dynamics = 'bfgs'
>press_conv_thr= 0.1
>cell_factor = 2.5d0
> /
> ATOMIC_SPECIES
>Cr1 51.9961 Cr.pz-hgh.UPF
>Cr2 51.9961 Cr.pz-hgh.UPF
>As1 74.9216 As.pz-hgh.UPF
>As2 74.9216 As.pz-hgh.UPF
> ATOMIC_POSITIONS (crystal)
> Cr1 0.012000 0.25 0.201000 1 0 1
> Cr2 0.988000 0.75 0.799000 1 0 1
> Cr2 0.512000 0.25 0.299000 1 0 1
> Cr1 0.488000 0.75 0.701000 1 0 1
> As1 0.195000 0.25 0.582000 1 0 1
> As2 0.805000 0.75 0.418000 1 0 1
> As2 0.695000 0.25 0.918000 1 0 1
> As1 0.305000 0.75 0.082000 1 0 1
> K_POINTS {automatic}
>
> 6 8 6 0 0 0
>
>
> 2.interior coordination relaxation:
> All is the same as above, but "ecutwfc = 50"
> 3.self-consistent iteration for phonon calculation:
> calculation = 'scf' restart_mode = 'from_scratch' prefix = 'cras'
> pseudo_dir = '/data1/tan1/software/espresso-5.1/pseudo/' outdir =
> './tempdir/' tstress = .true. tprnfor = .true. / ibrav = 0
> celldm(1) = 10.54467182 nat = 8 ntyp = 4 ecutwfc = 50 occupations =
> 'smearing' smearing = 'methfessel-paxton' degauss = 0.05 nspin = 2
> starting_magnetization(1) = -1 starting_magnetization(2) = 1
> starting_magnetization(3) = 0 starting_magnetization(4) = 0 /
> electron_maxstep = 200 conv_thr = 1.0d-10 mixing_beta = 0.7 /
> ATOMIC_SPECIES Cr1 51.9961 Cr.pz-hgh.UPF Cr2 51.9961 Cr.pz-hgh.UPF As1
> 74.9216 As.pz-hgh.UPF As2 74.9216 As.pz-hgh.UPF CELL_PARAMETERS (alat=
> 10.54467182) 0.9146 0. 0. 0. 0.4765 0. 0. 0. 0.9628
> ATOMIC_POSITIONS (crystal) Cr1 0.0104 0.2500 0.1827 Cr2 0.9896 0.7500
> 0.8173 Cr2 0.5104 0.2500 0.3173 Cr1 0.4896 0.7500 0.6827 As1 0.1833 0.2500
> 0.5616 As2 0.8167 0.7500 0.4384 As2 0.6833 0.2500 0.9384 As1 0.3167 0.7500
> 0.0616 K_POINTS {automatic} 6 8 6 0 0 0
> 4.self-consistent iteration for electron-phonon coupling:
> All is the same as phonon calculation but k-mesh 12 16 12,and in addition
> to "la2F = .true.".
> 5.phonon calculation:
> tr2_ph = 1.0d-11 prefix = 'cras' fildvscf = 'crasdv' amass(1) =
> 51.9961 amass(2) = 51.9961 amass(3) = 74.9216 amass(4) = 74.9216 outdir =
> './tempdir/', fildyn = 'cras.dyn', electron_phonon='interpolated'
> el_ph_sigma = 0.005, el_ph_nsigma = 10, trans = .true. ldisp = .true.
> alpha_mix(1) = 0.5 recover =.true. nq1 = 2 nq2 = 2 nq3 = 2 /
> 6.q2r:
> zasr='crystal', fildyn='cras.dyn', flfrc='cras222.fc', la2F=.true. /
> 7. asr='crystal',
> amass(1)=51.9961,amass(2)=51.9961,amass(3)=74.9216,amass(4)=74.9216,
> flfrc='cras222.fc', flfrq='cras.freq', q_in_band_form=.true.,
> la2F=.true.,dos=.false. / 8 0.00 0.00 0.00 50 0.50 0.00
> 0.00 50 0.50 0.785906 0.00 50 0.00 0.00 0.00 50
> 0.00 0.00 0.456275 50 0.50 0.00 0.456275 50 0.50
> 0.785906 0.456275 50 0.00 0.00 0.456275 1
>
> I am eagerly hoping someone can help me.
>
> Thank you.
>
>
> tanlin
>
> 2015.10.20
>
>
> ___
>
[Pw_forum] imaginary frequency at extended Q point
Dear all, I used nq1 = 2, nq2 = 2, nq3 = 2 and nq1 = 4, nq2 = 4, nq3 = 4
,respectively, to do a phonon calculation. There is no imaginary frequency at
the calculated Q points, but after calculations of Q2R and MATDYN, imaginary
frequencies appear near GAMMA point(not GAMMA point).
My settings are as follows:
1.lattice relaxation under pressure:
calculation = 'vc-relax'
restart_mode = 'from_scratch'
prefix= 'cras'
pseudo_dir= '/data1/tan1/software/espresso-5.1/pseudo/'
outdir= './tempdir/'
etot_conv_thr = 1.0D-6
forc_conv_thr = 1.0D-4
tstress = .true.
tprnfor = .true.
/
ibrav = 8
A = 5.58
B = 3.36
C = 6.17
nat = 8
ntyp = 4
ecutwfc = 120
occupations = 'smearing'
smearing = 'methfessel-paxton'
degauss = 0.04
nspin = 2
starting_magnetization(1) = -1
starting_magnetization(2) = 1
starting_magnetization(3) = 0
starting_magnetization(4) = 0
/
electron_maxstep = 100
conv_thr = 1.0d-6
mixing_beta = 0.7
/
ion_dynamics = 'bfgs'
/
press = 1500
cell_dynamics = 'bfgs'
press_conv_thr= 0.1
cell_factor = 2.5d0
/
ATOMIC_SPECIES
Cr1 51.9961 Cr.pz-hgh.UPF
Cr2 51.9961 Cr.pz-hgh.UPF
As1 74.9216 As.pz-hgh.UPF
As2 74.9216 As.pz-hgh.UPF
ATOMIC_POSITIONS (crystal)
Cr1 0.012000 0.25 0.201000 1 0 1
Cr2 0.988000 0.75 0.799000 1 0 1
Cr2 0.512000 0.25 0.299000 1 0 1
Cr1 0.488000 0.75 0.701000 1 0 1
As1 0.195000 0.25 0.582000 1 0 1
As2 0.805000 0.75 0.418000 1 0 1
As2 0.695000 0.25 0.918000 1 0 1
As1 0.305000 0.75 0.082000 1 0 1
K_POINTS {automatic}
6 8 6 0 0 0
2.interior coordination relaxation:
All is the same as above, but "ecutwfc = 50"
3.self-consistent iteration for phonon calculation:
calculation = 'scf'
restart_mode = 'from_scratch' prefix=
'cras' pseudo_dir
= '/data1/tan1/software/espresso-5.1/pseudo/' outdir
= './tempdir/' tstress = .true. tprnfor
= .true. /
ibrav
= 0 celldm(1) = 10.54467182 nat
= 8 ntyp = 4 ecutwfc = 50
occupations = 'smearing' smearing =
'methfessel-paxton' degauss = 0.05 nspin
= 2 starting_magnetization(1) = -1 starting_magnetization(2) = 1
starting_magnetization(3) = 0 starting_magnetization(4) = 0 /
electron_maxstep = 200
conv_thr = 1.0d-10 mixing_beta = 0.7
/ ATOMIC_SPECIES
Cr1 51.9961 Cr.pz-hgh.UPF
Cr2 51.9961 Cr.pz-hgh.UPFAs1 74.9216 As.pz-hgh.UPFAs2
74.9216 As.pz-hgh.UPF CELL_PARAMETERS (alat= 10.54467182)
0.9146 0. 0. 0. 0.4765
[Pw_forum] SCF Calculation
Dear all users, Can anyone tell me what the least needed parameters to do scf calculations in quantum espresso are? I would really appreciate it. Thank you, Amir ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] MD with manual velocities and printing of updated velocities
Dear QE users, I checked entire manual and keywords list of pw.x, there is nowhere information about manual entering of atomic velocities in the input file, If necessary sometimes. Moreover, I have seen dynamics_module.f90 file, it is shown that velocities are initialized from Maxwell-Boltzmann distribution or random number distribution or zero velocities. So, please make me understand, how to give manually velocities at a particular time step. In the input file, I am giving atomic coordinates in the angstrom units. If there is an option to give velocities in the input file, please tell me keywords information and what type of units I have to give for velocities (e.g. angstroms/rydberg, Bohrs/rydberg). In addition, in the output file, there is only updated atomic coordinates and no updated velocities at each time step. Can you please give a comment of the bit of code along with where to insert those bit of code in the dynamics_module.f90 file or wherever in the code, by that I can improve to add or doing something on the code to print updated velocities at each time step. Please, any suggestions are necessary to me. I don't have much command on the code, at-least I can try my level best. I anticipated thanks for suitable answers from well-wishers. venkataramana PhD student IIT Bombay ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
