Re: [Pw_forum] [qe-gpu]
Dear I-do-not-know-your-name, the suggestion is to remove both packages, check permission of your directories and re-download them. Based on the little information provided, it looks like a unix/system problem and not a QE/QE-GPU problem. HTH F On May 14, 2015, at 6:48 AM, kanub...@iitk.ac.in wrote: > Dear Sir, > > I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04.I am > getting the following error- "./configure: line 51: ./install/configure: > Permission denied" > Please suggest me a way to configure it properly. > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO Foundation http://filippospiga.info ~ skype: filippo.spiga «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert * Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission." ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] [qe-gpu]
Dear Sir, I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04.I am getting the following error- "./configure: line 51: ./install/configure: Permission denied" Please suggest me a way to configure it properly. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Request input file
you should start step by step looking at documentation, examples (provided with the package) and tutorials (http://www.quantum-espresso.org/tutorials/), then first work on each system separately. Using google and/or literature you can understand unit cells of graphene and TiO2, and implement them in the quantum-espresso input. It is quite unlikely, although possible is you are very lucky, that someone will provide all what you need for your work, mostly if you give no sufficient information. For example what do you mean with hybrid graphene and TiO2? Which crystal structure of TiO2 (three possible: rutile, anatase, broke)? Which TiO2 surface (001, 110, …)? Giovanni > On 13 May 2015, at 22:02, Nasrin zekavat falak > wrote: > > Dear All, > > I am a beginner in quantum espresso. > I'm on a hybrid graphene and Tio2 research.I want input files for titanium, > graphene, and their hybrids each one separately.Because it did not answer my > performances. > > > Information code: espersso 4.3.2 > > Information system:lenovo.ideapadz510 -4702MQ.cori7. > hdd:1T > > > > thank you. > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Request input file
Dear All, I am a beginner in quantum espresso. I'm on a hybrid graphene and Tio2 research.I want input files for titanium, graphene, and their hybrids each one separately.Because it did not answer my performances. Information code: espersso 4.3.2 Information system:lenovo.ideapadz510 -4702MQ.cori7. hdd:1T thank you. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
Dear All, I am a beginner in quantum espresso. I'm on a hybrid graphene and Tio2 research.I want input files for titanium, graphene, and their hybrids each one separately.Because it did not answer my performances. Information code: espersso 4.3.2 Information system:lenovo.ideapadz510.cori7. thank you. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Problem in carrying out Phonon calculations
Dear All, I am a beginner in quantum espresso. I am trying to perform phonon calculation for SrTiO3. I am able to perform the calculations but I am not able to reproduce the results for SrTiO3 which are already published in PHYSICAL REVIEW B 83, 134108 (2011). http://journals.aps.org/prb/pdf/10.1103/PhysRevB.83.134108 The input file for relax is given below. &CONTROL calculation='relax', restart_mode='restart', prefix='ST' pseudo_dir = '/home/quantum/quantum/ potentials/', outdir='./' tstress=.true. tprnfor=.true. wf_collect=.true. nstep=1000 etot_conv_thr=1.0D-8 forc_conv_thr=1.0D-6 disk_io='high' / &SYSTEM ibrav = 1, celldm(1) =7.38, nat = 5, ntyp= 3, ecutwfc = 40.0, ecutrho=600, occupations='fixed', smearing='gaussian', degauss=0.01 /&ELECTRONS diagonalization='cg', mixing_mode='plain', mixing_beta = 0.7D0 conv_thr = 1.0D-9 electron_maxstep=1000 / &ions / ATOMIC_SPECIES Sr 87.620 Sr.pbe-mt_fhi.UPF Ti 47.867 Ti.pbe-mt_fhi.UPF O 15.999 O.pbe-mt_fhi.UPF ATOMIC_POSITIONS crystal Sr 0.00 0.00 0.00 0 0 0 Ti 0.50 0.50 0.50 0 0 0 O 0.50 0.50 0.00 0 0 0 O 0.00 0.50 0.50 0 0 0 O 0.50 0.00 0.50 0 0 0 K_POINTS automatic 6 6 6 0 0 0 The input file for phonon is given below: phonons of ST at Gamma &inputph tr2_ph=1.0d-14, prefix='ST', epsil=.true., amass(1)=87.620, amass(2)=47.867, amass(3)=15.999, outdir='./' fildyn='ST.dynG', / 0.0 0.0 0.0 The frequencies obtained are given below: omega( 1 - 3) = 35.5 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) =151.8 [cm-1] --> T_1u G_15 G_4- I omega( 7 - 9) =187.0 [cm-1] --> T_1u G_15 G_4- I omega( 10 - 12) =213.6 [cm-1] --> T_2u G_25 G_5- omega( 13 - 15) =600.7 [cm-1] --> T_1u G_15 G_4- I I also carried out phonon calculations using the volume cell relaxation. the input files for both vc-relax and phonon are: &CONTROL calculation='vc-relax', restart_mode='restart', prefix='ST' pseudo_dir = '/home/quantum/quantum/ potentials/', outdir='./' tstress=.true. tprnfor=.true. verbosity='high' wf_collect=.true. nstep=1000 etot_conv_thr=1.0D-8 forc_conv_thr=1.0D-6 disk_io='high' / &SYSTEM ecutwfc = 40.0, ecutrho=500, occupations='fixed', smearing='gaussian', degauss=0.01 / &ELECTRONS diagonalization='cg', mixing_mode='plain', mixing_beta = 0.7D0 conv_thr = 1.0D-9 electron_maxstep=1000 / &IONS ion_dynamics='bfgs' / &CELL cell_dynamics='bfgs', press=2.0, press_conv_thr=0.5, / ATOMIC_SPECIES Sr 87.620 Sr.pbe-mt_fhi.UPF Ti 47.867 Ti.pbe-mt_fhi.UPF O 15.999 O.pbe-mt_fhi.UPF ATOMIC_POSITIONS crystal Sr 0.00 0.00 0.00 0 0 0 Ti 0.50 0.50 0.50 0 0 0 O 0.50 0.50 0.00 0 0 0 O 0.00 0.50 0.50 0 0 0 O 0.50 0.00 0.50 0 0 0 K_POINTS automatic 6 6 6 1 1 1 phonons of ST at Gamma by anup &inputph tr2_ph=1.0d-14, prefix='ST', epsil=.true., amass(1)=87.620, amass(2)=47.867, amass(3)=15.999, outdir='./' fildyn='ST.dynG', / 0.0 0.0 0.0 the output for phonon frequencies as obtained is given below: omega( 1 - 3) = -628.3 [cm-1] --> T_2u G_25 G_5- omega( 4 - 6) = -615.5 [cm-1] --> T_1u G_15 G_4- I omega( 7 - 9) = -375.6 [cm-1] --> T_1u G_15 G_4- I omega( 10 - 12) =190.2 [cm-1] --> T_1u G_15 G_4- I omega( 13 - 15) =811.8 [cm-1] --> T_1u G_15 G_4- I I have carried out both the relax and volume cell relaxations and have obtained two different results in the phonon mode calculations. Both the results are not matching with reported results for SrTiO3. Could you please suggest as to which of the methods is applicable to SrTiO3 system so as to provide me with more accurate results. Thanking you, With Regards. Saswata Halder. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] convergence problem in phonon calculation
Dear All, I am trying the quantum espresso 5.1 to perform the phonon calculation of a compound. firstly, i use VASP to get a better geometry calculation , then the opted model was used to carried out the self consistent calculation and phonon calculation on quantum espresso 5.1 . my input file for the self consistent calculation is given below: &control title='sbcrse3' calculation = 'scf' , restart_mode='from_scratch', wf_collect=.true., prefix = 'sbcrse3', outdir = './', pseudo_dir = './', tstress=.true. tprnfor=.true. etot_conv_thr=1.0D-6, forc_conv_thr=1.0D-6, / &system ibrav = 8, celldm(1) = 17.721473993588537072269931508765, celldm(2) = 0.40987224478027270642574239356715, celldm(3) = 1.4354965598661794909645534975973, nat = 20 , ntyp = 3 , ecutwfc = 40, ecutrho = 300, occupations = 'fixed' , nbnd = 150, / &electrons mixing_beta=0.7 conv_thr = 1.0d-10 , / ATOMIC_SPECIES Sb121.7 Sb.pbe-mt_fhi.UPF Se78.96 Se.pbe-mt_fhi.UPF Cr51.996 Cr.pbe-mt_fhi.UPF ATOMIC_POSITIONS crystal Sb 0.47156 0.25000 0.655629992 Sb 0.52844 0.75000 0.344370008 Sb 0.02844 0.75000 0.155629992 Sb 0.97156 0.25000 0.844370008 . K_POINTS automatic 13 13 13 0 0 0 the above calculation was running successfully. the details shows as follows: convergence has been achieved in 76 iterations Forces acting on atoms (Ry/au): atom1 type 1 force = 0.00330300 -0.01730.01711914 atom2 type 1 force =-0.003303000.0173 -0.01711914 atom3 type 1 force =-0.003303000.01730.01711914 atom4 type 1 force = 0.00330300 -0.0173 -0.01711914 atom5 type 2 force =-0.00590819 -0.000289640.01684058 Total force = 0.064539 Total SCF correction = 0.06 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -77.36 -0.00044232 0.0132 0.-65.07 0.19 0.00 0.0132 -0.00068747 0. 0.19 -101.13 0.00 0. 0. -0.00044787 0.00 0.00-65.88 But when i begin the phonon calculation there is a problem, some tips will be show in the "out " file: Electric Fields Calculation ik 1 ibnd 59 linter: root not converged 5.993E-09 ik 1 ibnd 59 linter: root not converged 3.084E-09 ik 2 ibnd 59 linter: root not converged 2.722E-07 ik 2 ibnd 59 linter: root not converged 3.810E-09 ik 2 ibnd 59 linter: root not converged 1.129E-09 ik 3 ibnd 59 linter: root not converged 1.634E-09 ik 3 ibnd 59 linter: root not converged 9.282E-09 ik 3 ibnd 59 linter: root not converged 1.749E-09 ik 4 ibnd 59 linter: root not converged 2.191E-09 ik 4 ibnd 59 linter: root not converged 2.338E-09 ik 4 ibnd 59 linter: root not converged 1.895E-09 ik 5 ibnd 59 linter: root not converged 1.241E-08 ik 5 ibnd 59 linter: root not converged 1.440E-09 ik 5 ibnd 59 linter: root not converged 3.946E-09 ik 6 ibnd 59 linter: root not converged 5.932E-08 ik 6 ibnd 59 linter: root not converged 6.026E-09 ik 6 ibnd 59 linter: root not converged 5.804E-08 ik 7 ibnd 59 linter: root not converged 6.012E-09 ik 7 ibnd 59 linter: root not converged 1.088E-09 ik 7 ibnd 59 linter: root not converged 1.407E-08 ik 8 ibnd 59 linter: root not converged 1.962E-09 the calculation is still on progress, i really don`t know how to conquer the problem as a new beginner, please help me, Thanks a lot!___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Convergence problem in Si slab structure
> On 13 May 2015, at 02:41, reza vatan wrote: > > Dear QE users, > > I'm trying to optimize a Silicon slab structure with 13 atomic layers in each > slab (attached file), but so far I have no success in optimizing because of > convergence problem in SCF cycle. Does any one know who I can fix the problem. > > Many thanks, > Reza > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum As far as I understand you are dealing with the Si(100) surface, aren’t you? In the case, you might want to passivate the two sides of the slab with hydrogens. If not, dangling bonds that necessarily appear can be more difficult to converge. Also, consider that for that surface, surface Si atoms are known to form dimers, that is, to pair and form surface supercells (2x1, 2x2, 4x2, see the literature). If instead you want to converge exactly the system shown in your input file, you should better use occupations=’smearing’ (otherwise the degauss variable you next specify is useless!). Even though your surface is not metallic, that can help to converge when there are near gap electronic states, that “oscillate” in the scf convergence procedure. Moreover, the cutoff you use might be insufficient to get converged results. Finally, to save computing time, the 4x4x4 k-point grid can be replaced with 4x4x1, because sampling the Brillouin zone along the direction normal to the surface is useless, if the periodic replica of the slab are separated by vacuum space (z direction is in this case a “non-periodic” direction, sampled with a periodic supercell). Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
