[Pw_forum] MPI-Abort error - reg
Sir,I am getting MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1.when i try to do dos calculation. scf run is quite ok unfortunately after doing scf.in run, while doing dos calculation mcv@mcv-ThinkPad-T410:~/qe-6.1/ZnO$ dos.x dos.in insteadmcv@mcv-ThinkPad-T410:~/qe-6.1/ZnO$ dos.x http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors %% Error in routine pw_readfile (1): error opening xml data file %% stopping ... -- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. Please guide me in understanding and solving the problem. thanking you Chaitanya Varma MAssociate ProfessorDepartment of PhysicsInstitute of TechnologyGITAM UniversityVisakhapatnamAndhra PradeshIndia ZnO.scf.in Description: Binary data dos.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] K-Points problem in scf calculation
77800 0.0 -0.5 0.0 0.013888900 0.0 -0.5 0.25000 0.02800 0.0 -0.5 -0.5 0.013888900 0.16700 0.16700 0.0 0.02800 0.16700 0.16700 0.25000 0.02800 0.16700 0.16700 -0.5 0.02800 0.16700 0.33300 0.0 0.02800 0.16700 0.33300 0.25000 0.02800 0.16700 0.33300 -0.5 0.02800 0.33300 0.33300 0.0 0.013888900 0.33300 0.33300 0.25000 0.02800 0.33300 0.33300 -0.5 0.013888900 0.16700 0.0 0.0 0.013888900 0.0 0.16700 -0.25000 0.02800 0.16700 0.0 0.25000 0.013888900 -0.16700 0.0 0.25000 0.013888900 0.16700 0.0 -0.5 0.013888900 0.33300 0.0 0.0 0.013888900 0.0 0.33300 -0.25000 0.02800 0.33300 0.0 0.25000 0.013888900 -0.33300 0.0 0.25000 0.013888900 0.33300 0.0 -0.5 0.013888900 -0.5 0.0 0.0 0.006944400 -0.5 0.0 0.25000 0.013888900 -0.5 0.0 -0.5 0.006944400 -0.16700 0.33300 0.0 0.013888900 -0.16700 0.33300 -0.25000 0.02800 -0.33300 -0.16700 0.25000 0.02800 -0.16700 0.33300 0.5 0.013888900 -0.16700 0.5 0.0 0.02800 0.5 -0.16700 0.0 0.02800 -0.16700 0.5 -0.25000 0.02800 0.16700 -0.5 -0.25000 0.02800 0.5 -0.16700 0.25000 0.02800 -0.5 0.16700 0.25000 0.02800 0.5 -0.33300 -0.25000 0.02800 -0.16700 0.5 0.5 0.02800 0.5 -0.16700 -0.5 0.02800 Chaitanya Varma MAssociate ProfessorDepartment of PhysicsInstitute of technology GITAM UniversityVisakhapatnamIndia ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] ZnO- meta gga problem
Sir,I tried to run scf for ZnO-wurzite structure without using functionals and with functionalsI got output when i used hybrid functionals like pw86pbe, b3lypv1r etc but when i tried with meta gga like tb09 or tpss or m06l i am getting the following errorSelf-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap %% Error in routine cdiaghg (225): S matrix not positive definite %% stopping ... i tried with different pseudopotentials but still the same error with meta gga s only Please help me in understanding the problem, where i was going wrong. thank youregards Chaitanya Varma M ZnO.scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Pw_forum Digest, Vol 103, Issue 4
Thank you sirI will try. regards Chaitanya Varma M On Thursday, 4 February 2016 4:32 PM, "pw_forum-requ...@pwscf.org" wrote: Send Pw_forum mailing list submissions to pw_forum@pwscf.org To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to pw_forum-requ...@pwscf.org You can reach the person managing the list at pw_forum-ow...@pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: 1. ACBN0 pseudopotentil - regarding (chaitanya varma) 2. Germanium bulk band structure (Michael Schofield) 3. Re: ACBN0 pseudopotentil - regarding (Matteo Cococcioni) 4. possible i/o bug in turbo_lanczos.x and turbo_davidson.x 5.3.0 (Giuseppe Mattioli) 5. Re: Germanium bulk band structure (Giuseppe Mattioli) -- Message: 1 Date: Thu, 4 Feb 2016 05:43:58 + (UTC) From: chaitanya varma Subject: [Pw_forum] ACBN0 pseudopotentil - regarding To: PWSCF Forum Message-ID: <975949975.1277567.1454564638372.javamail.ya...@mail.yahoo.com> Content-Type: text/plain; charset="utf-8" Respected Sir,I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and UO = 6.7eV, they got almost good value for band gap (2.91eV).I would like to know how to get ACBN0 pp for Mn, W and O for calculating electronic structure of MnWO4. Thank you regards?Chaitanya Varma M ?Assistant ProfessorDept of PhysicsGITGITAM UniversityVisakhapatnam, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160204/cc17389b/attachment-0001.html -- Message: 2 Date: Thu, 4 Feb 2016 12:12:32 +0530 From: Michael Schofield Subject: [Pw_forum] Germanium bulk band structure To: pw_forum@pwscf.org Message-ID: Content-Type: text/plain; charset="utf-8" Dear sir/madam, I am trying to calculate the bulk band structure for Germanium using GGA exchange-correlation with PAW basis, but the band gap is coming out to be almost zero. I know DFT underestimates the band gap but it is coming almost zero (~0.03eV). Is there any means by which I can get more accurate band gap. My input script is here: &control calculation = 'nscf', verbosity = 'high', restart_mode = 'from_scratch', prefix = 'Ge_bulk_nscf', tstress = .false., tprnfor = .false., pseudo_dir = '/home/Software/QE/pseudopotentials/upf_files/', outdir = './output/' / &system ibrav=2, celldm(1) = 10.690937, nat=2, ntyp=1, nbnd = 12, ecutwfc=60, ecutrho= 600, / &electrons diagonalization='david', mixing_mode = 'plain', mixing_beta = 0.7, conv_thr = 1.0d-6, electron_maxstep = 500, / ATOMIC_SPECIES Ge 72.64 Ge.pbe-kjpaw.UPF ATOMIC_POSITIONS crystal Ge 0.00 0.00 0.00 Ge 0.25 0.25 0.25 K_POINTS crystal_b 6 0.0 0.0 0.0 100 0.0 0.5 0.0 100 0.0 0.375 -0.375 100 -0.25 0.25 -0.5 100 -0.5 0.0 -0.5 100 0.0 0.0 0.0 1 - PFA the band structure I am getting from it. Any help/suggestions will be helpful. Thanks Priyank Dept. of EE IIT Kanpur, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160204/55df8d0d/attachment-0001.html -- next part -- A non-text attachment was scrubbed... Name: Ge_bulk_GGA_BS.pdf Type: application/pdf Size: 40188 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20160204/55df8d0d/attachment-0001.pdf ------ Message: 3 Date: Thu, 4 Feb 2016 09:26:36 +0100 From: Matteo Cococcioni Subject: Re: [Pw_forum] ACBN0 pseudopotentil - regarding To: chaitanya varma , PWSCF Forum Message-ID: Content-Type: text/plain; charset="utf-8" Dear Varma you may have to ask the authors of the paper for a more consistent help. As far as I know/understand from the paper you mention, the ACBN0 is a method to compute the value of the Hubbard U (based on an ancillary calculation performed on a gaussian basis set) but does not modifies the pseudopotential. So I guess it can work with any kind of PP (just like the normal LDA+U does, independently on how you choose U). However, the value of U has to be determined with the same PP you plan to use it with, for a good numerical consistency. Regards, Matteo On Thu, Feb 4, 2016 at 6:43 AM, chaitanya varma wrote: > Respected Sir, > I have seen in one paper Phys Rev X 5, 011006 (2015) that when AC
[Pw_forum] ACBN0 pseudopotentil - regarding
Respected Sir,I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and UO = 6.7eV, they got almost good value for band gap (2.91eV).I would like to know how to get ACBN0 pp for Mn, W and O for calculating electronic structure of MnWO4. Thank you regards Chaitanya Varma M Assistant ProfessorDept of PhysicsGITGITAM UniversityVisakhapatnam, India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] NiZn ferrite - magnetic moment
Respected AriesThank you, i will check for convergence and see whether i can use PAW without LDA+U for this system.regards Chaitanya Varma M On Monday, 5 October 2015 7:52 PM, Arles V. Gil Rebaza wrote: Dear Chaitanya, are you sure that this values, describe fine your system ecutwfc = 80 , ecutrho = 320 Have your test the convergence of this parameters. And your calculation crahs because: forces for this U_projection_type not implemented. with PAW pseudopotentials Best Arles V. Gil Rebaza IFLP-Argentina. 2015-10-05 2:14 GMT-03:00 chaitanya varma : Respected all,I tried to work out magnetization of ni-Zn ferrite (Ni0.5Zn0.5Fe2O4) using vc-relax run.From experimental data and my work on Ni-Zn ferrite (bulk & nanopowders) the magnetic moment is 2.5 bohr magnetons for formula unit or 20 bohr magnetons per unit cell (8 molecular formulas).but I am getting 0.03 bohr magnetons. Please give me suggestions to improve the calculation. &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/home/mcv/build/qe/' , wfcdir = '/home/mcv/build/qe/' , pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' , prefix = 'Ni-Zn' , lkpoint_dir = .true. , disk_io = 'high' , verbosity = 'high' , / &SYSTEM ibrav = 2, celldm(1) = 15.87842, nat = 56, ntyp = 5, ecutwfc = 80 , ecutrho = 320 , nbnd = 440, occupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , nspin = 2 , starting_magnetization(1) = 1, starting_magnetization(2) = 1, starting_magnetization(4) = 1, lda_plus_u = .true. , lda_plus_u_kind = 1 , Hubbard_U(1) = 4.5, Hubbard_U(2) = 4.5, Hubbard_U(4) = 4.0, Hubbard_J0(1) = 1.0, Hubbard_J0(2) = 1.0, Hubbard_J0(4) = 1.0, U_projection_type = 'ortho-atomic' , / &ELECTRONS scf_must_converge = .true. , mixing_mode = 'local-TF' , mixing_beta = 0.5 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , cell_dofree = 'xyz' , / ATOMIC_SPECIES FeT 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF FeO 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF ZnT 65.38200 Zn.pbesol-spn-kjpaw_psl.0.3.1.UPF NiO 58.69340 Ni.pbesol-spn-kjpaw_psl.0.3.1.UPF O 15.99940 O.pbesol-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal ZnT 0.0 0.0 0.0 FeO 0.62500 0.62500 0.62500 O 0.38250 0.38250 0.38250 ZnT 0.0 0.5 0.5 FeT 0.5 0.5 0.0 ZnT 0.5 0.0 0.5 FeT 0.75000 0.25000 0.75000 ZnT 0.25000 0.25000 0.25000 FeT 0.25000 0.75000 0.75000 FeT 0.75000 0.75000 0.25000 NiO 0.37500 0.87500 0.12500 FeO 0.87500 0.12500 0.37500 NiO 0.12500 0.37500 0.87500 FeO 0.87500 0.37500 0.12500 NiO 0.37500 0.12500 0.87500 FeO 0.12500 0.87500 0.37500 FeO 0.62500 0.12500 0.12500 FeO 0.37500 0.37500 0.62500 FeO 0.87500 0.62500 0.87500 NiO 0.87500 0.87500 0.62500 FeO 0.37500 0.62500 0.37500 FeO 0.12500 0.62500 0.12500 FeO 0.62500 0.37500 0.37500 FeO 0.62500 0.87500 0.87500 FeO 0.12500 0.12500 0.62500 O 0.61700 0.11749 0.88250 O 0.11700 0.88250 0.61700 O 0.88250 0.61700 0.11740 O 0.13249 0.63244 0.36750 O 0.86750 0.86750 0.86750 O 0.63244 0.36750 0.13249 O 0.36750 0.13249 0.63244 O 0.63244
[Pw_forum] NiZn ferrite - magnetic moment
0.36750 O 0.63244 0.86750 0.63244 O 0.63244 0.63244 0.86750 O 0.13249 0.86750 0.13249 O 0.11749 0.11749 0.38250 O 0.61700 0.38250 0.61700 O 0.88250 0.38250 0.88250 O 0.38250 0.61700 0.61700 O 0.36750 0.86750 0.36750 O 0.86750 0.13249 0.13249 O 0.86750 0.63244 0.63244 O 0.38250 0.11749 0.11749 O 0.88250 0.88250 0.38250 O 0.36750 0.36750 0.86750 K_POINTS automatic 2 2 2 0 0 0 output: the Fermi energy is 53.2651 ev ! total energy = -2218.66130831 Ry Harris-Foulkes estimate = -2218.66130763 Ry estimated scf accuracy < 0.0058 Ry The total energy is the sum of the following terms: one-electron contribution = 1192.62745201 Ry hartree contribution = 297.83302631 Ry xc contribution = -559.63726865 Ry ewald contribution = -3155.81007331 Ry Hubbard energy = 6.33152703 Ry smearing contrib. (-TS) = -0.00597170 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): %% Error in routine force_hub (1): forces for this U_projection_type not implemented %%%%%% stopping ... Thank you in advanceRegards Chaitanya Varma MAssistant ProfessorGITAM universityVisakhapatnamIndia Chaitanya Varma M ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problem with phonon calculation
Dear sir,when i ran the phonon calculation for PbTiO3 with tetragonal structure in the output file i got negative frequencies and negative dielectric constant, can i know where i did worng.Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.0 0.0 0.0 Dielectric constant in cartesian axis ( 53.479682169 -4.588399890 -12.973363015 ) ( -4.588399085 40.178849877 4.029708708 ) ( -12.973363359 4.029706013 59.207850004 ) Diagonalizing the dynamical matrix q = ( 0.0 0.0 0.0 ) ** freq ( 1) = -26.415709 [THz] = -881.133205 [cm-1] freq ( 2) = -20.796909 [THz] = -693.710200 [cm-1] freq ( 3) = -17.827704 [THz] = -594.668189 [cm-1] freq ( 4) = -7.991439 [THz] = -266.565722 [cm-1] freq ( 5) = 0.272538 [THz] = 9.090898 [cm-1] freq ( 6) = 0.904088 [THz] = 30.157139 [cm-1] freq ( 7) = 1.108034 [THz] = 36.960023 [cm-1] freq ( 8) = 18.450705 [THz] = 615.449285 [cm-1] freq ( 9) = 26.323046 [THz] = 878.042300 [cm-1] freq ( 10) = 44.247850 [THz] = 1475.949412 [cm-1] freq ( 11) = 57.065006 [THz] = 1903.483720 [cm-1] freq ( 12) = 58.078593 [THz] = 1937.293337 [cm-1] ** Mode symmetry, C_1 (1) point group: freq ( 1 - 1) = -881.1 [cm-1] --> A I+R freq ( 2 - 2) = -693.7 [cm-1] --> A I+R freq ( 3 - 3) = -594.7 [cm-1] --> A I+R freq ( 4 - 4) = -266.6 [cm-1] --> A I+R freq ( 5 - 5) = 9.1 [cm-1] --> A I+R freq ( 6 - 6) = 30.2 [cm-1] --> A I+R freq ( 7 - 7) = 37.0 [cm-1] --> A I+R freq ( 8 - 8) = 615.4 [cm-1] --> A I+R freq ( 9 - 9) = 878.0 [cm-1] --> A I+R freq ( 10 - 10) = 1475.9 [cm-1] --> A I+R freq ( 11 - 11) = 1903.5 [cm-1] --> A I+R freq ( 12 - 12) = 1937.3 [cm-1] --> A I+R regards Chaitanya Varma M Assistant professorDept of PhysicsGITAM UniversityVisakhapatnam, India On Saturday, 5 September 2015 2:18 PM, dario rocca wrote: Dear Chaitanya As the error message says you cannot use "occupations=tetrahedra" with the phonon code since this approach is not implemented The only solution is to use a smearing instead Best regards, Dario On Sat, Sep 5, 2015 at 8:39 AM, chaitanya varma wrote: Dear Sir,I am trying to calculate DOS, pDOS and phonon densities etc of PbTiO3 -(tetragonal structure)SCF, NSCF and BANDS calculations worked out nicely with tetrahedra,but while doing ph.x calculation i am getting the following error %% Error in routine phq_setup (1): phonon + tetrahedra not implemented %% stopping ... can i know where i am doing wrong.i am attaching the scf.in and phG.in/out files thanks and regards Chaitanya Varma MAsst ProfessorGITAM UniversityIndia ___ 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] problem with phonon calculation
Dear Sir,I am trying to calculate DOS, pDOS and phonon densities etc of PbTiO3 -(tetragonal structure)SCF, NSCF and BANDS calculations worked out nicely with tetrahedra,but while doing ph.x calculation i am getting the following error %% Error in routine phq_setup (1): phonon + tetrahedra not implemented %% stopping ... can i know where i am doing wrong.i am attaching the scf.in and phG.in/out files thanks and regards Chaitanya Varma MAsst ProfessorGITAM UniversityIndia PbT.phG.in Description: Binary data PbT.phG.out Description: Binary data PbTiO3.scf.in Description: Binary data PbTiO3.scf.out Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] S matrix not positive definite
Dear sir,I am trying to work on Ni-Zn ferrite regarding magnetic moment and band structure and DOS i used .cif file for writing atomic positions and wrote input filewhen i tried to run the code it is giving the following error Error in routine cdiaghg (348): S matrix not positive definite %% stopping ... i am attaching the input and output files for your kind reference. can anyone tell me where i did wrong?Thanks in advancewith kind regards Chaitanya Varma M Assistant professorDepartment of PhysicsGITGITAM UniversityVisakhapatnamIndia NiZn1.scf.out Description: Binary data NiZn1.scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] request - Ni-Zn ferrite
thank u sir, when i checked atomic positionstwo atoms Fe- tetrahedral and Fe -octahedral sites are more, i deleted those twoand i selected zn_pbe_v1.uspp.F.UPFwhen i tried to run the filei got error Error in routine cdiaghg (348): S matrix not positive definite stopping ...i am herewith attaching input and output files.please let me know how to overcome such problems sorry for inconvenience, i had one more question- when i tried to do LDA+U calculation with U(Fe)=4.5ev, U(Ni)=4evit says atomic wfcs are normalised for LDA+Ucan i know wfcs available with espresso which are normalised for LDA+U calculation thank you with kind regards Chaitanya Varma M Assistant ProfessorDepartment of PhysicsGITGITAM UniversityIndia On Tuesday, 21 July 2015 9:30 PM, Paolo Giannozzi wrote: On Tue, Jul 21, 2015 at 3:46 PM, chaitanya varma wrote: Warning: card O 7.41521 7.41521 3.21396 ignored Warning: card O 3.08792 3.08792 7.28917 ignored this may signal a serious error: you have listed more than "nat" atoms Error in routine read_ncpp (3): pseudo file is empty or wrong the third pseudopotential has a problem: verify if ZnT 65.38200 Zn.pbe-d-hgh.UPF contains what you expect Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 NiZn1.scf.in Description: Binary data NiZn1.scf.out Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] request - Ni-Zn ferrite
O 5.18854 5.18854 3.21396 O 0.98729 3.21396 0.98729 O 1.11333 1.11333 7.28917 O 7.28917 3.08792 3.08792 O 5.31458 7.28917 5.31458 O 5.31458 5.31458 7.28917 O 1.11333 7.28917 1.11333 O 0.98729 0.98729 3.21396 O 5.18854 3.21396 5.18854 O 7.41521 3.21396 7.41521 O 3.21396 5.18854 5.18854 O 3.08792 7.28917 3.08792 O 7.28917 1.11333 1.11333 O 7.28917 5.31458 5.31458 O 3.21396 0.98729 0.98729 O 7.41521 7.41521 3.21396 O 3.08792 3.08792 7.28917 K_POINTS automatic 4 4 4 0 0 0 please help me to know where i did wrong. thanking you kind regards Chaitanya Varma M Assistant ProfessorDepartment of PhysicsGITGITAM UniversityIndia ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] selection of number of unit cells
I am presently working on Ni-Zn ferrite doped with divalent and trivalent ionsi did work by synthesizing samples using sol-gel methods and did other experimental work.now i am interested in giving explanation by doing DFT work. in this regard i want to how can two or more unit cells be selected (given) to do calculation one unit contains 56 atoms [8* (NiZn)Fe2O4- molecules- spinel phase]if i doped like 0.04 Co2+ in place of Ni2+i may need more unit cells to know the effect of Cobalt. since even small amount of cobalt is enough to change magnetic anisotropy drastically. Chaitanya Varma M ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] request for INPUT file description as pdf or doc files
Hi Can i get PW.X, Ph.X, CP.X, etc input file descriptions which are given in below links http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_NEB.html http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PWCOND.html http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_CP.html as word or pdf documents because everytime its difficult to read from webpage thank youregardsChaitanya Varma M Assistant ProfessorDept. of PhysicsGITGITAM UniversityVisakhapatnam -530045, India___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problem -while compiling yambo
thank youi am sending make.sys file which was generated when i compiled espress-5.2rregards Chaitanya Varma M On Tuesday, 30 June 2015 8:08 PM, Andrea Ferretti wrote: Dear Chaitanya, this issue is normally related to the c-precompiler (which is used to produce a bit entering the makefile system of yambo). can you send the make.sys file generated by the configuration of QE ? usually it is enough to change some flags there and the problem is sorted out BTW: this issue is partly discussed at the link below for the direct (self-standing) configuration/compilation of yambo http://www.yambo-code.org/forum/viewtopic.php?f=1&t=300 Andrea > Hi > I am new to espresso > i installed espress-5.2 and tried to do make yambo > but i am getting error > [Making slatec]<<< > make[3]: Entering directory `$/espresso-5.2.0/yambo-3.4.1-rev61/lib/slatec' > Makefile:70: *** missing separator. Stop. > > please let me know how to overcome this problem > > regards > > Chaitanya Varma M > > > -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum make.sys Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] problem -while compiling yambo
HiI am new to espressoi installed espress-5.2 and tried to do make yambobut i am getting error [Making slatec]<<< make[3]: Entering directory `$/espresso-5.2.0/yambo-3.4.1-rev61/lib/slatec' Makefile:70: *** missing separator. Stop. please let me know how to overcome this problem regards Chaitanya Varma M ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
