[Pw_forum] DOS not creating but PDOS for C60 fullerene
dear experts please look into this matter. i tried to calculate dos for C60 fullerene. i couldnt get dos plot for the dos file it shows zero values.but pdos files are created and it shows the proper values.please anyone suggest me why the dos not creating for C60 fullerene but why pdos?.. i attached all the i/0 files below. input for scf &CONTROL calculation = 'scf' , outdir = '/home/kathirvel/espresso/tmp', pseudo_dir = '/home/kathirvel/espresso/pseudo', prefix = 'pristine-c60', etot_conv_thr = 1.0D-5, forc_conv_thr = 1.0D-4, tprnfor=.TRUE. / &SYSTEM ibrav = 1, A = 15.0, nat =60, ntyp = 1, ecutwfc = 30, exxdiv_treatment = 'gygi-baldereschi' , occupations='smearing', smearing='gaussian', degauss=0.02, nbnd = 250 , input_dft = 'BLYP' / &ELECTRONS electron_maxstep=200, mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'cg' , conv_thr = 1.0e-6, mixing_ndim=10, / ATOMIC_SPECIES C 12.01070 C.blyp-mt.UPF ATOMIC_POSITIONS angstrom C6.959655746 6.431907511 4.129511211 C8.408038419 6.444087937 4.198870599 C8.845501865 7.826112000 4.194423210 C7.668020284 8.669760429 4.121843568 C6.501640166 7.807637704 4.081089778 C5.336728690 8.177837650 4.754424663 C6.234691358 5.478985657 4.847098142 C9.077280488 5.503343409 4.983026863 C9.935422369 8.216642727 4.973837318 C7.625662322 9.870920250 4.832615262 C 10.209927060 5.908179257 5.792952050 C 10.630492338 7.238867238 5.789054701 C9.891728521 9.463723431 5.711801281 C8.758092184 10.275208694 5.643756558 C6.414695122 10.253599147 5.532887941 C5.292502234 9.424153019 5.494418480 C4.584126214 7.187430244 5.500338602 C5.023224256 5.863229964 5.544157161 C6.929507283 4.501088023 5.661669818 C8.323871600 4.513503243 5.727648430 C6.147832230 4.279961524 6.862110502 C4.969049748 5.121446184 6.788979655 C8.991238080 4.306411228 6.998050166 C 10.157057933 5.168128818 7.038439626 C 11.015339580 7.881894871 7.030318302 C 10.558208643 9.256511845 6.983315692 C8.246647452 10.910080915 6.844287763 C6.797966394 10.897213377 6.774858067 C4.511221523 9.204227473 6.695966562 C4.072912178 7.821775326 6.699842510 C6.789617424 4.078156092 8.085103843 C8.239070203 4.092133687 8.153460382 C 10.526430857 5.787484638 8.233462651 C 10.964157676 7.170424215 8.230393808 C 10.066463183 9.867991326 8.138125287 C8.888171354 10.710063423 8.067794638 C4.880106435 9.823680776 7.890680789 C6.045471046 10.685397436 7.931292355 C4.478946772 5.732519231 7.944142426 C4.020745691 7.108631401 7.898140492 C8.623915340 4.735026559 9.394793075 C9.746344399 5.564743079 9.435173135 C5.146195824 5.525557154 9.214402545 C6.279710630 4.713539762 9.284277622 C4.405340408 7.752296844 9.139260658 C4.826679916 9.083390722 9.136237506 C6.713008632 10.478356840 9.201984980 C8.107230542 10.491468941 9.270845481 C 10.456224925 7.803852294 9.430938925 C 10.014267186 9.127724632 9.385140362 C7.412611989 5.119400327 10.093157196 C5.101323617 6.773430876 9.951761915 C5.959886486 9.487261017 9.946141483 C8.802929200 9.512284734 10.083900464 C9.701329353 6.811991088 10.173501182 C6.628781569 8.545528749 10.729657560 C8.077992988 8.557459738 10.798735069 C8.534614549 7.182363506 10.842860631 C7.368640419 6.319948142 10.803118240 C6.191209110 7.162723674 10.732220819 K_POINTS automatic 1 1 10 0 0 input for nscf &CONTROL calculation = 'nscf' , outdir = '/home/kathirvel/espresso/tmp', pseudo_dir = '/home/kathirvel/espresso/pseudo', prefix = 'pristine-c60', etot_conv_thr = 1.0D-5, forc_conv_thr = 1.0D-4, / &SYSTEM ibrav = 1, A = 15.0, nat =60, ntyp = 1, ecutwfc = 30, exxdiv_treatment = 'gygi-baldereschi' , occupations='tetrahedra', degauss=0.02, nbnd = 250 ,
[Pw_forum] charge is wrong: smearing is needed
Dear all, I am performing geometry optimization calculations on insulator LiF. For insulators with a gap, I read from the variable document and set ‘occupations = fixed’ in the input file (attached). However, at the end of one BFGS optimization step (contains 15 scf iterations), the error is followed (also attached): %% Error in routine electrons (1): charge is wrong: smearing is needed %% The error is self-explained, and it can be fixed by ‘occupations = smearing’, but it is conflict with what is said in the document. So, how to fix the problem. Your comments or suggestions are much appreciated. Regards Evan University of South China, China lif.opt.inp Description: Binary data lif.opt.out Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] charge is wrong: smearing is needed
Dear Evan (sign always with full name, please) You are not simulating an insulator LiF, you are simulating a LiF with an interstitial H that add one electron to the system, so that you have an even number of electrons. But you required a closed shell calculation. The code is not able to fit the excess electron in a closed shell orbital if you do not permit the treatment of the system as a "metal" by using one of the flavours of occupations='smearing'. You might also want to consider if nspin=2 is more suitable in your case. HTH Giuseppe On Friday, June 10, 2016 04:20:55 PM evan wrote: > Dear all, > > I am performing geometry optimization calculations on insulator LiF. For > insulators with a gap, I read from the variable document and set > âoccupations = fixedâ in the input file (attached). However, at the end > of one BFGS optimization step (contains 15 scf iterations), the error is > followed (also attached): > > > > %% > > Error in routine electrons (1): > > charge is wrong: smearing is needed > > %% > > > > The error is self-explained, and it can be fixed by âoccupations = > smearingâ, but it is conflict with what is said in the document. > > So, how to fix the problem. Your comments or suggestions are much > appreciated. > > Regards > > Evan > > University of South China, China - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] need technical reason -why nscf is not running in gamma point?
dear experts please give me any technical reason for this problem .i was trying to calculate dos for C60 fullerene but nscf is not running in gamma point and its running in 1 1 1 k point. -- *Best regards,* *Rajkamal.A.* *Research Scholar,(SRM UNIV).* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] need technical reason -why nscf is not running in gamma point?
is it giving any error in output? What do you mean with “is not running”? Giovanni > On 10 Jun 2016, at 12:31, Raj kamal wrote: > > dear experts > please give me any technical reason for this problem .i was trying to > calculate dos for C60 fullerene but nscf is not running in gamma point and > its running in 1 1 1 k point. > > -- > Best regards, > Rajkamal.A. > Research Scholar,(SRM UNIV). > ___ > 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
Re: [Pw_forum] charge is wrong: smearing is needed
Dear GiuseppeI see. Thank you for your kind reply. Fei Mao At 2016-06-10 18:02:59, "Giuseppe Mattioli" wrote: > >Dear Evan (sign always with full name, please) > >You are not simulating an insulator LiF, you are simulating a LiF with an >interstitial H that add one electron to the system, so that you have an even >number of electrons. But you required a closed shell calculation. The code is >not able to fit the excess electron in a closed shell orbital if you do >not permit the treatment of the system as a "metal" by using one of the >flavours of occupations='smearing'. You might also want to consider if nspin=2 >is more suitable in your case. >HTH >Giuseppe > >On Friday, June 10, 2016 04:20:55 PM evan wrote: >> Dear all, >> >> I am performing geometry optimization calculations on insulator LiF. For >> insulators with a gap, I read from the variable document and set >> âoccupations = fixedâ in the input file (attached). However, at the end >> of one BFGS optimization step (contains 15 scf iterations), the error is >> followed (also attached): >> >> >> >> %% >> >> Error in routine electrons (1): >> >> charge is wrong: smearing is needed >> >> %% >> >> >> >> The error is self-explained, and it can be fixed by âoccupations = >> smearingâ, but it is conflict with what is said in the document. >> >> So, how to fix the problem. Your comments or suggestions are much >> appreciated. >> >> Regards >> >> Evan >> >> University of South China, China > > >- Article premier - Les hommes naissent et demeurent >libres et égaux en droits. Les distinctions sociales >ne peuvent être fondées que sur l'utilité commune >- Article 2 - Le but de toute association politique >est la conservation des droits naturels et >imprescriptibles de l'homme. Ces droits sont la liberté, >la propriété, la sûreté et la résistance à l'oppression. > > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > >___ >Pw_forum mailing list >Pw_forum@pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Point group changes when I modify ecutrho
Dear All, I have been calculating structure parameter of ZrBeSi type crystal, whose point group is D6_h. When I take ecutrho as 500 Ry, everything is ok. But When I decrease ecutrho from 500 to 480 , its point group become D3_d even if crystal_sg is used. Why does such a thing happen? Thanks in advance -- Bahadır SALMANKURT Ph.D. Candidate Department of Physics, Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Point group changes when I modify ecutrho
See 5.0.0.19 and 5.0.0.20 in the user guide of PWscfs: http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html#SECTION000600190 in particular this: * they contain a fractional translation that is incompatible with the FFT grid (see next paragraph). Note that if you change cutoff or unit cell volume, the automatically computed FFT grid changes, and this may explain changes in symmetry (and in the number of k-points as a consequence) for no apparent good reason (only if you have fractional translations in the system, though). [...] 5.0.0.20 Warning: symmetry operation # N not allowed This is not an error. If a symmetry operation contains a fractional translation that is incompatible with the FFT grid, it is discarded in order to prevent problems with symmetrization. Typical fractional translations are 1/2 or 1/3 of a lattice vector. If the FFT grid dimension along that direction is not divisible respectively by 2 or by 3, the symmetry operation will not transform the FFT grid into itself. Solution: you can either force your FFT grid to be commensurate with fractional translation (set variables nr1, nr2, nr3 to suitable values), or set variable use_all_frac to .true., in namelist &SYSTEM. Note however that the latter is incompatible with hybrid functionals and with phonon calculations. On Fri, Jun 10, 2016 at 1:58 PM, Bahadır SALMANKURT wrote: > Dear All, > > I have been calculating structure parameter of ZrBeSi type crystal, whose > point group is D6_h. When I take ecutrho as 500 Ry, everything is ok. But > When I decrease ecutrho from 500 to 480 , its point group become D3_d even > if crystal_sg is used. > > Why does such a thing happen? > > Thanks in advance > -- > > Bahadır SALMANKURT > Ph.D. Candidate > Department of Physics, Sakarya University, TURKEY > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Regarding ph.x
HI Bahadir, Thanks for your suggestion. But it did not really work. Regards, Manu University of Waterloo On Wed, Jun 8, 2016 at 4:52 PM, Bahadır SALMANKURT wrote: > Dear Manu, > > Increasing ecut may be useful. Also conv_thr is high, reduce it to 1D-10 > which is good for phonon calculation. For &inputph, add the following; > > *alpha_mix(1) = 0.3 * > > I always use alpha_mix(1) as 0.3 or 0.5 when I have converge problem. Default > value is 0.7. > > Bests > > > > 2016-06-08 23:23 GMT+03:00 Manu Hegde : > >> Hello All, >> >> I was trying to calculate phonon dispersion in PbTIO3, my SCF >> calculations went well, but I am struggling with ph.x. It is taking long >> time to converge. Any suggestions to improve the input and make it faster?. >> >> Both SCF and Phonon input are below, please have a look. >> >> >> &CONTROL >> calculation = 'scf' , >> restart_mode = 'from_scratch' , >> outdir = '/home/user/espresso-5.3.0/PBTIO/' , >> pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' , >> prefix = 'perov', >> tstress = .true., >> tprnfor = .true., >>verbosity = 'high', >> / >> &SYSTEM >> >>A = 3.97, >>space_group = 221, >> nat = 3, >> ntyp = 3, >> ecutwfc = 30.0 , >> >> / >> &ELECTRONS >> conv_thr = 1D-6, >>mixing_beta=0.3 >> / >> ATOMIC_SPECIES >>Pb 207.2 Pb.pz-d-van.UPF >>Ti 47.86700 Ti.pz-sp-van_ak.UPF >> O 15.99940 O.pz-van_ak.UPF >> ATOMIC_POSITIONS crystal_sg >>Pb 1a >>Ti 1b 0.5 >> O 0.5 0.5 0.0 >> K_POINTS automatic >> 8 8 8 0 0 0 >> >> >> Phonon input >> >> >> phonons of PbTio at grid >> &inputph >> prefix = 'perov' >> >> ldisp = .true., >> fildyn = 'pbtio.dyn', >> amass(1) = 207.2, >> amass(2) = 47.867, >> amass(3) = 15.9994 >> outdir = '/home/user/espresso-5.3.0/PBTIO/' >> nq1 = 4, >> nq2 = 4, >> nq3 = 4, >> tr2_ph = 1.0d-12, >> / >> >> >> >> Thanks and Regards, >> Manu >> University of Waterloo >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > Bahadır SALMANKURT > Ph.D. Candidate > Department of Physics, Sakarya University, TURKEY > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Point group changes when I modify ecutrho
Dear Paolo Thanks for reply. Bests 2016-06-10 15:55 GMT+03:00 Paolo Giannozzi : > See 5.0.0.19 and 5.0.0.20 in the user guide of PWscfs: > > http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html#SECTION000600190 > in particular this: > > * they contain a fractional translation that is incompatible with the > FFT grid (see next paragraph). Note that if you change cutoff or unit > cell volume, the automatically computed FFT grid changes, and this may > explain changes in symmetry (and in the number of k-points as a > consequence) for no apparent good reason (only if you have fractional > translations in the system, though). > [...] > > 5.0.0.20 Warning: symmetry operation # N not allowed > > This is not an error. If a symmetry operation contains a fractional > translation that is incompatible with the FFT grid, it is discarded in > order to prevent problems with symmetrization. Typical fractional > translations are 1/2 or 1/3 of a lattice vector. If the FFT grid > dimension along that direction is not divisible respectively by 2 or > by 3, the symmetry operation will not transform the FFT grid into > itself. Solution: you can either force your FFT grid to be > commensurate with fractional translation (set variables nr1, nr2, nr3 > to suitable values), or set variable use_all_frac to .true., in > namelist &SYSTEM. Note however that the latter is incompatible with > hybrid functionals and with phonon calculations. > > On Fri, Jun 10, 2016 at 1:58 PM, Bahadır SALMANKURT > wrote: > > Dear All, > > > > I have been calculating structure parameter of ZrBeSi type crystal, whose > > point group is D6_h. When I take ecutrho as 500 Ry, everything is ok. But > > When I decrease ecutrho from 500 to 480 , its point group become D3_d > even > > if crystal_sg is used. > > > > Why does such a thing happen? > > > > Thanks in advance > > -- > > > > Bahadır SALMANKURT > > Ph.D. Candidate > > Department of Physics, Sakarya University, TURKEY > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > 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 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Bahadır SALMANKURT Ph.D. Candidate Department of Physics, Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] PWscf compilation error
Hi all, I am trying to install QE 5.4.0 on centos, configure is successful but I am getting the following error in make. Could you please help me resolve the error. test -d bin || mkdir bin ( cd FFTXlib ; make TLDEPS= all || exit 1 ) make[1]: Entering directory `/home/sai/espresso-5.4.0/FFTXlib' mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA -I../include -c fft_types.f90 mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA -I../include -c scatter_mod.f90 mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA -I../include -c fft_scalar.f90 In file fft_scalar.FFTW3.f90:25 Included at fft_scalar.f90:23 USE, intrinsic :: iso_c_binding 1 Error: Unclassifiable statement at (1) make[1]: *** [fft_scalar.o] Error 1 make[1]: Leaving directory `/home/sai/espresso-5.4.0/FFTXlib' make: *** [libfft] Error 1 -- Regards U.Sai Babu Research Scholar, Deformation Mechanisms Modeling Group, Materials Engineering Department, IISc Bangalore, India. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Problem to visualize multilayer of graphene in xcrysden
Dear all I am confuse a little bit about my structure .I built a multilayer of graphene .When I use ibrav=0 and define the lattice parameter I cannot visualize my structure with xcrysden , but when I add celldm(1)=1.5 , I can visualize the structure with xcrysden .I am asking if someone know what is the real problem of that. Thank for any help regarding my request.Please find below my input data.RegardsOmar Faye scfPd.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Spin orbit coupling
I am new in quantum espresso.pls help me how to calculate scf with spin orbit coupling ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] DOS not creating but PDOS for C60 fullerene
I am not sure that the DOS code works properly with the tetrahedron method and one single k-point at Gamma. On Fri, Jun 10, 2016 at 8:58 AM, Raj kamal wrote: > dear experts > please look into this matter. i tried to calculate dos for C60 fullerene. i > couldnt get dos plot for the dos file it shows zero values.but pdos files > are created and it shows the proper values.please anyone suggest me why the > dos not creating for C60 fullerene but why pdos?.. i attached all the i/0 > files below. > > input for scf > &CONTROL > calculation = 'scf' , > outdir = '/home/kathirvel/espresso/tmp', > pseudo_dir = '/home/kathirvel/espresso/pseudo', > prefix = 'pristine-c60', >etot_conv_thr = 1.0D-5, >forc_conv_thr = 1.0D-4, > tprnfor=.TRUE. > / > &SYSTEM > ibrav = 1, > A = 15.0, > nat =60, > ntyp = 1, > ecutwfc = 30, > exxdiv_treatment = 'gygi-baldereschi' , > occupations='smearing', > smearing='gaussian', > degauss=0.02, > nbnd = 250 , > input_dft = 'BLYP' > / > &ELECTRONS > electron_maxstep=200, > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'cg' , > conv_thr = 1.0e-6, > mixing_ndim=10, > / > ATOMIC_SPECIES > C 12.01070 C.blyp-mt.UPF > ATOMIC_POSITIONS angstrom > C6.959655746 6.431907511 4.129511211 > C8.408038419 6.444087937 4.198870599 > C8.845501865 7.826112000 4.194423210 > C7.668020284 8.669760429 4.121843568 > C6.501640166 7.807637704 4.081089778 > C5.336728690 8.177837650 4.754424663 > C6.234691358 5.478985657 4.847098142 > C9.077280488 5.503343409 4.983026863 > C9.935422369 8.216642727 4.973837318 > C7.625662322 9.870920250 4.832615262 > C 10.209927060 5.908179257 5.792952050 > C 10.630492338 7.238867238 5.789054701 > C9.891728521 9.463723431 5.711801281 > C8.758092184 10.275208694 5.643756558 > C6.414695122 10.253599147 5.532887941 > C5.292502234 9.424153019 5.494418480 > C4.584126214 7.187430244 5.500338602 > C5.023224256 5.863229964 5.544157161 > C6.929507283 4.501088023 5.661669818 > C8.323871600 4.513503243 5.727648430 > C6.147832230 4.279961524 6.862110502 > C4.969049748 5.121446184 6.788979655 > C8.991238080 4.306411228 6.998050166 > C 10.157057933 5.168128818 7.038439626 > C 11.015339580 7.881894871 7.030318302 > C 10.558208643 9.256511845 6.983315692 > C8.246647452 10.910080915 6.844287763 > C6.797966394 10.897213377 6.774858067 > C4.511221523 9.204227473 6.695966562 > C4.072912178 7.821775326 6.699842510 > C6.789617424 4.078156092 8.085103843 > C8.239070203 4.092133687 8.153460382 > C 10.526430857 5.787484638 8.233462651 > C 10.964157676 7.170424215 8.230393808 > C 10.066463183 9.867991326 8.138125287 > C8.888171354 10.710063423 8.067794638 > C4.880106435 9.823680776 7.890680789 > C6.045471046 10.685397436 7.931292355 > C4.478946772 5.732519231 7.944142426 > C4.020745691 7.108631401 7.898140492 > C8.623915340 4.735026559 9.394793075 > C9.746344399 5.564743079 9.435173135 > C5.146195824 5.525557154 9.214402545 > C6.279710630 4.713539762 9.284277622 > C4.405340408 7.752296844 9.139260658 > C4.826679916 9.083390722 9.136237506 > C6.713008632 10.478356840 9.201984980 > C8.107230542 10.491468941 9.270845481 > C 10.456224925 7.803852294 9.430938925 > C 10.014267186 9.127724632 9.385140362 > C7.412611989 5.119400327 10.093157196 > C5.101323617 6.773430876 9.951761915 > C5.959886486 9.487261017 9.946141483 > C8.802929200 9.512284734 10.083900464 > C9.701329353 6.811991088 10.173501182 > C6.628781569 8.545528749 10.729657560 > C8.077992988 8.557459738 10.798735069 > C8.534614549 7.182363506 10.842860631 > C7.368640419 6.319948142 10.803118240 > C6.191209110 7.162723674 10.732220819 > > K_POINTS automatic > 1 1 10 0 0 > > input for nscf > > &CONTROL > calculation = 'nscf' , > outdir = '/home/kathirvel/espresso/tmp', > pseudo_dir = '/home/kathirvel/espresso/pseudo', > prefix = 'pristine-c60', >etot_conv_thr
Re: [Pw_forum] monoclinic system number of atom generated is incorrect
On Wed, Jun 8, 2016 at 9:08 PM, Lorenzo Donà wrote: > where or how can i find the Bravais lattice vectors for a system?? what do you mean? they aren't uniquely defined. The specific choice done by QE is described in the input documentation and reprinted on output. -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] pseudo potential generation problem
Could you please explain which case are you referring to? this kind of information is described in the documentation of the input of each code, anyway On Wed, Jun 8, 2016 at 12:58 PM, pranay biswas wrote: > Hi Users/sir > Is there any dependence of pseudo potential on 'file-pseudopw name' i mean > above the file name put for pp file? > > -- > Pranay Biswas > email- pranayinf...@gmail.com > mob- +918116780033 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problem in band structure calculation.
On Wed, Jun 8, 2016 at 11:09 AM, pranay biswas wrote: > there is a warning at output of bs.in i.e input file of bands [ WARNING: > atomic wfc # 2 for atom type 3 has zero norm] this has no effect on the calculations -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
