Re: [Pw_forum] result of phonon GRID_example 3 is not consistent with the reference
Hello, Could anyone help? Thank you very much! ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso 5.1
Dear QE developers, Here I am reporting a big bug in Quantum Espresso. QE 6.1 and 5.1 yield completely different pdos for a simple CO molecule. The results from QE 5.1 are completely wrong, because 2px and 2py associated with 1pi orbitals should not be splitted into three levels. These outcomes are impossible for DFT calculations. The results from QE 6.1 is also unsatisfying;the 2pz states should not be populated at a deep level below -28 eV? Best Jibiao Li Yangtze Normal Univeristy, China CO.pw.inp &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/jibiao/Calc/CO_Fe100/T/' , pseudo_dir = '/home/jibiao/Codes/pseudo/' , prefix = 'CO' , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 6, celldm(1) = 10.847032278, celldm(3) = 3.28, nat = 2, ntyp = 2, ecutwfc = 29 , ecutrho = 180 , occupations = 'smearing' , degauss = 0.05D0 , smearing = 'methfessel-paxton' , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS mixing_beta = 0.2D0 , diagonalization = 'david' , / ATOMIC_SPECIES C 12.01000 C.pbe-van_ak.UPF O 15.99900 O.pbe-van_ak.UPF ATOMIC_POSITIONS angstrom C 2.870022.869767.634009081 O 2.870222.869898.812254230 K_POINTS automatic 4 4 1 0 0 0 CO.projwfc.in &PROJWFC prefix = 'CO' , outdir = '/home/jibiao/Calc/CO_Fe100/T/' , ngauss = 0 , degauss = 0.01470 , DeltaE = 0.02 , /___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Scf calculation on single node or multiple nodes
Hi, I'm performing a scf calculation on two different architectures: one node with 60 CPU, and three node with 20 CPU every node. I noticed that on the first architecture the job run faster. I use wf_collect= .true. and outdir in my home. There is some setting to improve the calculation velocity, when I scale the job on diffent parallel nodes? Regards Al ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] How to run and plot DOS in qe-6.1
Dear Manu, Thank you so much. I will try as per your suggestion. Regards Sudha On 09-Oct-2017 10:03 pm, "Manu Hegde" wrote: > looks like you have not provided the PATH in bash file. do something like > this > > export PATH=$PATH:/complete_path_to_espresso-6.1*/bin/ > > > > On Mon, Oct 9, 2017 at 4:32 AM, Sudha Priyanka > wrote: > >> Dear experts >> I am beginner in using this Quantum Espresso software and I need to >> clarify my doubt regarding the same. I have installed QE-6.1 in ubuntu >> 16.04 LTS.I have installed QE in Laptop and I have checked the proper >> installation by running the example files and successfully got the results. >> But when I am trying to run for my own input, I got the error "bash: pw.x: >> no input files in the directory". Please tell me how to solve this. >> >> Right now I am doing calculations by coping pw.x from PW path and paste >> it in the concerned directory and then I am running all the calculation. >> >> >> When I am trying to calculate DOS for Ni, I got the following error while >> running ni.dos.in. (I have enclosed my input files herein) >> I am using the following command to run scf, nscf and dos >> For scf: ./pw.x ni.scf.out >> For nscf: ./pw.x ni.nscf.out >> For dos: ./dos.x ni.dos.out (Error: Error in routine dos (1): >> reading dos namelist) >> >> Am I running correct or not? >> >> For dos:./pw.x ni.dos.out (Error in routine read_namelists >> (1): >> bad line in namelist &control: "" (error could be in the previous >> line)) >> For dos: ./pp.x ni.dos.out (Error in routine postproc (1): >> reading inputpp namelist) >> >> Which one is correct: ./dos.x ni.dos.out (or) >> ./pw.x ni.dos.out (or) >> ./pp.x ni.dos.out? >> >> Please help me to fix these errors and help me to plot dos.. >> >> Regards >> Sudha Priyanka >> >> ___ >> 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 mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] plotting bandstructure
Thank you Manu. GAUTAM GADDEMANE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING UNIVERSITY OF TEXAS AT DALLAS On Mon, Oct 9, 2017 at 12:17 PM, Manu Hegde wrote: > .gnu file gives energies in ryd. so you have to convert that into eV. > > I am not sure about calculating band structure using mesh, I always use > high symmetric specific k-points. experts can give some feedback. > > HTH > Manu > (University of Waterloo) > > On Mon, Oct 9, 2017 at 12:42 PM, Gautam Gaddemane > wrote: > >> Hello All, >> >> I am new to QE and I am trying to use bands.x to plot the band structure. >> The band energies I obtain look right in the output file but the .gnu file >> has wrong energies. >> Could anyone please describe how to use bands.x for me please >> >> I have another question: I need to calculate the band structure on a mesh >> and I need to obtain it in a readable file format. How do I do that ? >> >> Thank you >> Gautam >> >> GAUTAM GADDEMANE >> DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING >> UNIVERSITY OF TEXAS AT DALLAS >> >> ___ >> 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 mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] plotting bandstructure
.gnu file gives energies in ryd. so you have to convert that into eV. I am not sure about calculating band structure using mesh, I always use high symmetric specific k-points. experts can give some feedback. HTH Manu (University of Waterloo) On Mon, Oct 9, 2017 at 12:42 PM, Gautam Gaddemane wrote: > Hello All, > > I am new to QE and I am trying to use bands.x to plot the band structure. > The band energies I obtain look right in the output file but the .gnu file > has wrong energies. > Could anyone please describe how to use bands.x for me please > > I have another question: I need to calculate the band structure on a mesh > and I need to obtain it in a readable file format. How do I do that ? > > Thank you > Gautam > > GAUTAM GADDEMANE > DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING > UNIVERSITY OF TEXAS AT DALLAS > > ___ > 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] plotting bandstructure
Hello All, I am new to QE and I am trying to use bands.x to plot the band structure. The band energies I obtain look right in the output file but the .gnu file has wrong energies. Could anyone please describe how to use bands.x for me please I have another question: I need to calculate the band structure on a mesh and I need to obtain it in a readable file format. How do I do that ? Thank you Gautam GAUTAM GADDEMANE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING UNIVERSITY OF TEXAS AT DALLAS ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] How to run and plot DOS in qe-6.1
looks like you have not provided the PATH in bash file. do something like this export PATH=$PATH:/complete_path_to_espresso-6.1*/bin/ On Mon, Oct 9, 2017 at 4:32 AM, Sudha Priyanka wrote: > Dear experts > I am beginner in using this Quantum Espresso software and I need to > clarify my doubt regarding the same. I have installed QE-6.1 in ubuntu > 16.04 LTS.I have installed QE in Laptop and I have checked the proper > installation by running the example files and successfully got the results. > But when I am trying to run for my own input, I got the error "bash: pw.x: > no input files in the directory". Please tell me how to solve this. > > Right now I am doing calculations by coping pw.x from PW path and paste it > in the concerned directory and then I am running all the calculation. > > > When I am trying to calculate DOS for Ni, I got the following error while > running ni.dos.in. (I have enclosed my input files herein) > I am using the following command to run scf, nscf and dos > For scf: ./pw.x ni.scf.out > For nscf: ./pw.x ni.nscf.out > For dos: ./dos.x ni.dos.out (Error: Error in routine dos (1): > reading dos namelist) > > Am I running correct or not? > > For dos:./pw.x ni.dos.out (Error in routine read_namelists > (1): > bad line in namelist &control: "" (error could be in the previous > line)) > For dos: ./pp.x ni.dos.out (Error in routine postproc (1): > reading inputpp namelist) > > Which one is correct: ./dos.x ni.dos.out (or) > ./pw.x ni.dos.out (or) > ./pp.x ni.dos.out? > > Please help me to fix these errors and help me to plot dos.. > > Regards > Sudha Priyanka > > ___ > 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] inconsistent quadrupolar coupling from gipaw calculation
Dear Ary, Thank you! I will try to do something with Elk. Cheers ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] inconsistent quadrupolar coupling from gipaw calculation
Dear Davide, Thank you very much for this. I will try to do some more digging into this issue. It seems to me elk is the way to go, since wien2k is commercial and I have no access to it . I have one more question about gipaw with DFT+U. If I am only interested in chemical shift, is gipaw fully functional with DFT+U, for both norm-conserving and ultra-soft pesudopotentials? Does DFT+U type in pwscf matter for gipaw? I noticed some issues in calculations, but I would like to know what the code is supposed to do at this stage before reporting it. Cheers On Mon, Oct 9, 2017 at 8:13 AM, Davide Ceresoli wrote: > Dear Jia, > I have to admit that this is the first time that NMR/EFG results > depend so much on the choice of the pseudopotential. I've calculated > a bunch of minerals, both with NC and US pseudos, and results are > in good agreement each other. > > I've tested several Co pseudos (NC, NC+semicore, PAW+semicore) on > Co3O4 spinel and the EFG results span the entire real numbers range, > both for Co and for O. > > Which one is correct? I don't know. I'm in favor of pseudopotentials > with semicore states. They should be closer to all-electron. > > Do you have some reference with Co EFG calculated all-electron (wien2k, > elk/exciting) on some simple system? If not, is there someone that > could help us to setup a wien2k/elk calculation? > > Best regards, > Davide > > > > > > On 09/20/2017 06:50 PM, Jia Chen wrote: > >> Dear All, >> >> I am working on calculating nmr parameters with gipaw code. I have two >> settings: one with norm-conserving gipaw pesudopotentials which has some >> semi-core states, and the other with ultra-soft gipaw pseudopotentials. >> Electronic structure eigenvalues from pwscf look similar, and >> chemical-shift are not far away from each other. The issue is quadrupolar >> coupling, for Co, norm-conserving calculation gives 0.5MHz and ultra-soft >> gives 1.5MHz. It seems to me a significant discrepancy. I don't know what >> caused the inconsistency, and which one is more reliable. I appreciate any >> insight on this problem. >> >> One thing about norm-conserving calculation is that the code gives >> warming about some orbitals has zero norm. I don't know if that could be of >> concern. >> >> Cheers >> Jia >> > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] NEB calculation error "You must init before find_unit"
Dear QE community, I try to restart NEB calculation from a previous run, but the run stopped with the following error. Can anyone help me remove this error ? %% %% task # 3 from find_unit : error # 1 You must init before find_unit %% %% task #14 from find_unit : error # 1 You must init before find_unit %% Best Jibiao Li Yangtze Normal University, China___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] inconsistent quadrupolar coupling from gipaw calculation
>One thing about norm-conserving calculation is that the code gives warming about some orbitals has zero norm. I don't know if that could be of concern. I have no experience with gipaw calculations. If gipaw doesn't use the atomic wave functions included in pseudopotentials (PPs), the warning above has no effect. This warning tells us that some atomic wave functions in PP has zero norm. Sincerely, Hyungjun Lee EPFL On Wed, Sep 20, 2017 at 6:50 PM, Jia Chen wrote: > Dear All, > > I am working on calculating nmr parameters with gipaw code. I have two > settings: one with norm-conserving gipaw pesudopotentials which has some > semi-core states, and the other with ultra-soft gipaw pseudopotentials. > Electronic structure eigenvalues from pwscf look similar, and > chemical-shift are not far away from each other. The issue is quadrupolar > coupling, for Co, norm-conserving calculation gives 0.5MHz and ultra-soft > gives 1.5MHz. It seems to me a significant discrepancy. I don't know what > caused the inconsistency, and which one is more reliable. I appreciate any > insight on this problem. > > One thing about norm-conserving calculation is that the code gives warming > about some orbitals has zero norm. I don't know if that could be of > concern. > > Cheers > Jia > > ___ > 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] inconsistent quadrupolar coupling from gipaw calculation
Hi Jia, I would start with Elk and I'm sending an example input file. More information about essential convergence tests necessary to obtain some initial results can be found at http://elk.sourceforge.net/faq.html http://elk.sourceforge.net/elk.pdf Try starting with the default atomic species configuration files. Cheers! Ary Ferreira FAPESP postdoctoral fellow UFSCar - Brazil On Mon, Oct 9, 2017 at 9:13 AM, Davide Ceresoli wrote: > Dear Jia, > I have to admit that this is the first time that NMR/EFG results > depend so much on the choice of the pseudopotential. I've calculated > a bunch of minerals, both with NC and US pseudos, and results are > in good agreement each other. > > I've tested several Co pseudos (NC, NC+semicore, PAW+semicore) on > Co3O4 spinel and the EFG results span the entire real numbers range, > both for Co and for O. > > Which one is correct? I don't know. I'm in favor of pseudopotentials > with semicore states. They should be closer to all-electron. > > Do you have some reference with Co EFG calculated all-electron (wien2k, > elk/exciting) on some simple system? If not, is there someone that > could help us to setup a wien2k/elk calculation? > > Best regards, > Davide > > > > > > On 09/20/2017 06:50 PM, Jia Chen wrote: > > Dear All, > > > > I am working on calculating nmr parameters with gipaw code. I have two > settings: > > one with norm-conserving gipaw pesudopotentials which has some semi-core > states, > > and the other with ultra-soft gipaw pseudopotentials. Electronic > structure > > eigenvalues from pwscf look similar, and chemical-shift are not far away > from > > each other. The issue is quadrupolar coupling, for Co, norm-conserving > > calculation gives 0.5MHz and ultra-soft gives 1.5MHz. It seems to me a > > significant discrepancy. I don't know what caused the inconsistency, > and which > > one is more reliable. I appreciate any insight on this problem. > > > > One thing about norm-conserving calculation is that the code gives > warming about > > some orbitals has zero norm. I don't know if that could be of concern. > > > > Cheers > > Jia > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- http://lattes.cnpq.br/8221674673413336 elk.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] inconsistent quadrupolar coupling from gipaw calculation
Dear Jia, I have to admit that this is the first time that NMR/EFG results depend so much on the choice of the pseudopotential. I've calculated a bunch of minerals, both with NC and US pseudos, and results are in good agreement each other. I've tested several Co pseudos (NC, NC+semicore, PAW+semicore) on Co3O4 spinel and the EFG results span the entire real numbers range, both for Co and for O. Which one is correct? I don't know. I'm in favor of pseudopotentials with semicore states. They should be closer to all-electron. Do you have some reference with Co EFG calculated all-electron (wien2k, elk/exciting) on some simple system? If not, is there someone that could help us to setup a wien2k/elk calculation? Best regards, Davide On 09/20/2017 06:50 PM, Jia Chen wrote: > Dear All, > > I am working on calculating nmr parameters with gipaw code. I have two > settings: > one with norm-conserving gipaw pesudopotentials which has some semi-core > states, > and the other with ultra-soft gipaw pseudopotentials. Electronic structure > eigenvalues from pwscf look similar, and chemical-shift are not far away from > each other. The issue is quadrupolar coupling, for Co, norm-conserving > calculation gives 0.5MHz and ultra-soft gives 1.5MHz. It seems to me a > significant discrepancy. I don't know what caused the inconsistency, and > which > one is more reliable. I appreciate any insight on this problem. > > One thing about norm-conserving calculation is that the code gives warming > about > some orbitals has zero norm. I don't know if that could be of concern. > > Cheers > Jia ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Supercell with sides not parallel to lattice vectors
Dear Friends,I have a rhombohedral unit cell of ten atoms (two molecules per cell). I want to form a supercell of this structure having 40 atoms, but its sides are not be parallel to the lattice vectors of original unit cell. My first impression is that I can't use the original lattice parameters for optimizing this supercell, as I saw in many QE examples, please correct me if I am wrong. I can think of two possibilities - 1. Considering this unit of 40 atoms being in a triclinic unit cell (ibrav = 14) could be a option, and I can use positions of the atoms in Angstroms. Though I will surely loose the opportunity to set the space group if I use this method.2. If I give the space group and lattice parameters of 40 atom supercell (without mentioning ibrav) with the positions of atoms in angstroms/crystal_sg, will this work ?Please suggest me which of them makes more sense, and if there could be a better alternative to both of them ? ThanksAmar ;___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] How to run and plot DOS in qe-6.1
Dear experts I am beginner in using this Quantum Espresso software and I need to clarify my doubt regarding the same. I have installed QE-6.1 in ubuntu 16.04 LTS.I have installed QE in Laptop and I have checked the proper installation by running the example files and successfully got the results. But when I am trying to run for my own input, I got the error "bash: pw.x: no input files in the directory". Please tell me how to solve this. Right now I am doing calculations by coping pw.x from PW path and paste it in the concerned directory and then I am running all the calculation. When I am trying to calculate DOS for Ni, I got the following error while running ni.dos.in. (I have enclosed my input files herein) I am using the following command to run scf, nscf and dos For scf: ./pw.x ni.scf.out For nscf: ./pw.x ni.nscf.out For dos: ./dos.x ni.dos.out (Error: Error in routine dos (1): reading dos namelist) Am I running correct or not? For dos:./pw.x ni.dos.out (Error in routine read_namelists (1): bad line in namelist &control: "" (error could be in the previous line)) For dos: ./pp.x ni.dos.out (Error in routine postproc (1): reading inputpp namelist) Which one is correct: ./dos.x ni.dos.out (or) ./pw.x ni.dos.out (or) ./pp.x ni.dos.out? Please help me to fix these errors and help me to plot dos.. Regards Sudha Priyanka ni.scf.in Description: Binary data ni.nscf.in Description: Binary data ni.dos.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
