Re: [QE-users] (no subject)

Dear Nirmal, there can be several reasons why you find such a (possibly strange) behaviour. I give you two possible reasons, that I can easily explain. One is that one of the two calculations (or both) is (are) wrong, but this point might be better assessed if you provide the inputs of both

[QE-users] (no subject)

Dear Quantum Espresso Users and Developers, I have calculated scf energy for a graphene sheet and obtained the value -205.39676576 Ry. But this scf energy is not matching or close to the energy obtained at different steps of MD simulation. There is a significant deviation in magnitude as well as

[QE-users] (no subject)

Dear sir I want to post question. Help me related to this. With Regards Shubham ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] (no subject)

Dear users, I calculate the vacuum energy with the average electrostatic potential using pwscf, pp.x and average.x. I wanted to calculate the band edge position with respect to vacuum Any suggestions on what I do ? *Best regards,* *mohammad maymoun* *PhD

[QE-users] (no subject)

Dear Sir/mam I would like to use the quantum espresso package for calculating the NBO charge for graphene. Can somebody kindly guide me in this regard? I have optimized the graphene structure and I have also done the scf calculation, but i don't know how to calculate NBO charge by quantum

[QE-users] (no subject)

Dear Sir/mam I would like to use the quantum espresso package for calculating the NBO charge for graphene. Can somebody kindly guide me in this regard? I have optimized the graphene structure and I have also done the scf calculation, but i don't know how to calculate NBO charge by quantum

[QE-users] (no subject)

Dear QE community, I have difficulty when calculating the band structure for Co3O4. I used the conventional unit cell and optimized the structure. I performed a band structure calculation and I got a small bandgap (about 0.6 eV). This makes sense because Co3O4 is a semi-conductor. Then I

[QE-users] (no subject)

Hi I have a problem making Supercell for Quantum Espresso. I use Burai software. I use CFFs available from two sites 1-https://materialsproject.org/materials/mp-2/ (https://materialsproject.org/materials/mp-2/) 2-http://rruff.geo.arizona.edu/AMS/minerals/Palladium

[QE-users] (no subject)

Hi I have a problem making Supercell for Quantum Espresso. I use Burai software. I use CFFs available from two sites 1-https://materialsproject.org/materials/mp-2/ (https://materialsproject.org/materials/mp-2/) 2-http://rruff.geo.arizona.edu/AMS/minerals/Palladium

Re: [QE-users] (no subject)

Dear Mayank Dotiyal AFAIK epsilon.x works only with norm-conserving pseudopotentials. HTH Giuseppe Quoting Mayank Dotiyal : Dear QE users, I am a new user of QE and I have been trying to calculate the dielectric function of Silicon using the *epsilon.x. *I am using PAW type pseudopotential

[QE-users] (no subject)

Dear QE users, I am a new user of QE and I have been trying to calculate the dielectric function of Silicon using the *epsilon.x. *I am using PAW type pseudopotential and PBE functional. I ran an SCF and an NSCF calculation with nosym =.true., and noinv =.true., and then using the outdirectory of

[QE-users] (no subject)

Hi users, I am experiencing a problem with pp.x. I want to calculate the LDOS for a 16 Fe atom supercell using a 560 value energy grid and the 3D grid given by the DFT calculation (100x100x100 grid points). I have performed the DFT calculation by first doing a SCF calculation (8x8x8 k-points) and

[QE-users] (no subject)

___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] (no subject) (Yang Liu)

Dear Peshal Karki I've run into similar situation when I did nscf calculation weeks ago. I also tried to play with ecutwfc, ecutrho etc, but made no differences. I see somewhere that diago_david_ndim in ELECTRONS card determines how many planes to use in diagonalization of the central

[QE-users] (no subject)

Hello, I was doing an nscf calculation after getting a smooth output from scf calculation of cubic CsPbI3 structure. But I encountered an error in the output file of nscf calculation as below. Error in routine c_bands (1): too many bands are not converged Then I tried increasing

[QE-users] (no subject)

Dear Users im new in this QE, ill like know how to obtain a lattice parameters (a,b,c and beta angle) and atomic position in monoclinic structure in file.out , after used a ibrav=-12 in "vc-relax" . regards ___ Quantum ESPRESSO is supported by MaX

[QE-users] (no subject)

Greetings: How can I get the standard deviation of the total energy for my scf calculations ? is it reported in the output file? Thanks Malathe Khalifa Univeristy ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users

Re: [QE-users] (no subject)

Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University From: users on behalf of Malathe Khalil Sent: Sunday, May 17, 2020 11:43 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] (no subject) Dear Fabrizio I want to calculate

Re: [QE-users] (no subject)

Dear Fabrizio I want to calculate the adsorption energy of a molecule on a surface. So I need the total energy of the clean slab. Can I just take the total energy from relax calculations output or I have to run scf ? Thanks Malathe On Sun, 17 May 2020, 6:04 pm Fabrizio Cossu, wrote: > > > On

Re: [QE-users] (no subject)

On Sun, 17 May 2020 at 22:19, Malathe Khalil wrote: > Dear QE users > What is the difference between the total energy generated by relax > calculations and scf calculations? > A structural relaxation is a scf calculation. Perhaps you mean a fixed point scf calculation, i.e. without updating the

[QE-users] (no subject)

Dear QE users What is the difference between the total energy generated by relax calculations and scf calculations? When I do relax calculations do I need to do scf calculations also? Thanks Malathe ___ Quantum ESPRESSO is supported by MaX

[QE-users] (no subject)

Greetings Does anyone know how to excute vdw-BEEF function? Thanks Malathe Khalifa University ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org

[QE-users] (no subject)

Greetings I received the error below [48:c040.cm.cluster] unexpected disconnect completion event from [26:c050.cm.cluster] INTERNAL ERROR: invalid error code (Ring Index out of range) in MPIR_Alltoall_intra:204 Fatal error in PMPI_Alltoall: Other MPI error, error stack:

[QE-users] (no subject)

Greetings : I am trying to use this function "BEEF-vdW" I am following the link below for instructions https://github.com/vossjo/ase-espresso/wiki

Re: [QE-users] (no subject)

Dear Malathe, isn't CoP orthorhombic? In that case, I'd use ibrav=8, specify celldm(1-3) then place the atoms as Co 0 0 0 P .5 .5 .5 On Sun, 10 May 2020 at 23:42, Malathe Khalil wrote: > Greetings > I am trying to optimize CoP (B31) orthorhombic unit cell with the > following specifications :

[QE-users] (no subject)

Greetings I am trying to optimize CoP (B31) orthorhombic unit cell with the following specifications : https://materialsproject.org/materials/mp-22270/ Hermann Mauguin Pnma [62] Point Group mmm Hall -P 2ac 2n I checked this link but I didn't find the

Re: [QE-users] (no subject)

For versions previous to 6.5: run the appropriate executable generate_*_kernel_table.x, move the file it produces where pseudopotentials are For version 6.5, there is no need to do anything Paolo On Thu, Jan 16, 2020 at 2:54 AM 角野 樹 wrote: > Can you tell me the steps to create the interaction

[QE-users] (no subject)

Can you tell me the steps to create the interaction kernel file needed to apply vdW-DF? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org

[QE-users] (no subject)

-- Regards, Christian P. Crisostomo, PhD Associate Professor ​Department of Physical Sciences University of the Philippines Baguio Contact info: crisostomo96...@gmail.com +639367389400 ___ Quantum ESPRESSO is supported by MaX

[QE-users] (no subject)

I want to calculate energy due to vacancy. I opened the following input file in x-crysden. calculation = 'scf', prefix = '9.1334' tstress= .true. tprnfor= .true. outdir = '/home/user/cao.oct/' pseudo_dir = '/home/user/cao.oct/pseudo/' / ibrav = 2, celldm(1) = 9.1334, nat = 2, ntyp = 2, ecutwfc

[QE-users] (no subject)

I am performing CPMD in quantum espresso . But to see the output of my result, some of the tabs are not active like "Energy plot(evp), animation (pos),.". So please direct me for making these tabs active??? ___ Quantum ESPRESSO is supported by MaX

[QE-users] (no subject)

Dear QE users, I have massive problems with converging the phonon scf for a layered TMD (bulk calculation). Here are the last lines of the PHONON output ** iter # 95 total cpu time : 3975.1 secs av.it.: 8.3

[QE-users] (no subject)

Hi! I'm relatively new to QE, but have been able to run small systems without any problem so far. However, I'm having issues with all of the Lithium PPs from the PS library. For some reason, the iotk routine is unable to correctly read these PP, and always ends with the error message: # ERROR IN:

Re: [QE-users] (no subject)

On Mon, Apr 8, 2019 at 9:40 AM as gj wrote: > > So i have a question : GWL treats only gamma point > yes or it could done calculation for various kpoints ? > no, without major work on the code Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle

[QE-users] (no subject)

Dear all QE users, i am new user; i would like to calculate InSb band structure by GW PBE. i tried it with GWL and i have a result on gamma point only and i would all the band structure. So i have a question : GWL treats only gamma point or it could done calculation for various kpoints ? If yes

[QE-users] (no subject)

Dear QE Users and developers, I am trying to do Hubbard U correction for Gd atom according to an article https://doi.org/10.1016/j.commatsci.2014.07.030 where Hubbard_U correction is suggested for d as well as f orbitals of Gd. The available tag for Quantum espresso is Hubbard_U(i), i=1,ntyp :

Re: [QE-users] (no subject)

Dear Yasmin in the output there are these lines DEPRECATED: no units specified in ATOMIC_POSITIONS card and Warning: card K_POINTS(AUTOMATIC) ignored Warning: card  12 12 12 0 0 0 ignored which seem to be unrelated to your input could you check please. It would be also useful to have a look

[QE-users] (no subject)

when i am running band structure for InSb. i have error "error opening xml data file". i attached my input and output file insb.band.in Description: Binary data insbbandout Description: Binary data ___ users mailing list

Re: [QE-users] (no subject)

Try to run the code interactively, or on a single processor: this should tell you something more on why the code crashes. Also try a smaller number of k-points. Note that by default all Kohn-Sham orbitals are stored in memory. Paolo On Mon, Feb 25, 2019 at 1:31 AM Bharat Thapa wrote: > Dear

[QE-users] (no subject)

Dear developers, I am running a scf calculation to test the cutoff convergence with respect to the total energy. My plan is then to test k points and lattice constant convergence test and then doing vc-relax. The system is Hf7O8N4. However, surprising, it stops after printing: k( 763) =

[QE-users] (no subject)

thank you for reply, but when ocupation = smearing then i face wiht an error: Berry Phase/electric fields only for insulators! ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] (no subject)

..@cau.ac.kr - 보낸 사람: Minho Lee 대신 users 보낸 날짜: 2018년 9월 7일 금요일 오전 10:29:00 받는 사람: Quantum Espresso users Forum 제목: Re: [QE-users] (no subject) Dear TaeHwan Moon, I’m sorry for the typo(ion_positions->atomic_positions ) Did you check your output? In the standard outpu

Re: [QE-users] (no subject)

> Moon TaeHwan > Chung-Ang University > th4...@cau.ac.kr > - > > 보낸 사람: Minho Lee 대신 users > > 보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16 > 받는 사람: users@lists.quantum-espresso.org; Quantum Espresso users Forum > 제목: Re: [Q

Re: [QE-users] (no subject)

- 보낸 사람: Minho Lee 대신 users 보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16 받는 사람: users@lists.quantum-espresso.org; Quantum Espresso users Forum 제목: Re: [QE-users] (no subject) Dear Taehwan Moon, I can’t find the namelist in your script, I think you need

Re: [QE-users] (no subject)

Dear Taehwan Moon, I can’t find the namelist in your script, I think you need to set ion_positions Sincerely, Minho Lee Minho Lee CEO/Developer T. 02-3293-0204 | C. 010-2770-4080 E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr On-demand Materials Simulation

[QE-users] (no subject)

Hello! Quantum espresso users. I am a beginner user of QE and Linux, and I am having a lot of computation difficulties. I need to calculate the SCF, DOS, and Band structure using a CIF file with zero-dimensional organic-inorganic hybrid materials. However, when the SCF calculation starts and

Re: [QE-users] (no subject)

Thanks, I'll make sure to try those options out! Dan On Mon, Aug 27, 2018 at 2:53 PM Paolo Giannozzi wrote: > Reducing mixing_ndim should actually reduce a bit (but not much) the > needed memory. in the very likely case of slow scf convergence, use > mixing_mode='local-TF' and increase the

Re: [QE-users] (no subject)

Reducing mixing_ndim should actually reduce a bit (but not much) the needed memory. in the very likely case of slow scf convergence, use mixing_mode='local-TF' and increase the initial scf threshold to 10^-6 or so. Paolo On Tue, Aug 28, 2018 at 12:34 AM, Dan Gil wrote: > Thank you Paolo, > >

Re: [QE-users] (no subject)

Thank you Paolo, I wasn't initially sure that it was really a RAM problem, because I tried reducing mixing_ndim but this didn't have any impact on the "Estimated total dynamical RAM." I am sorry that this seemed thoughtless. I tried again with K_POINTS gamma - it is running now without any

Re: [QE-users] (no subject)

On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil wrote: [...] With the input format shown below, I get the following error from the > HPC. > > - - - - - > /tmp/slurm/job8327489/slurm_script: line 11: 111713 > Killed pw.x < sapphire.pw.in > sapphire.pw.out > slurmstepd: error: Exceeded

Re: [QE-users] (no subject)

Hi I have run the in put on my mac with no problem. The only change was the introducing the path for out directory. outdir = '/Users/./tmp' , regards Fariba IASBS On Fri, 24/08/2018 08:00 PM, Dan Gil wrote: > Hi, > > I am using pwscf v6.3, and running into

[QE-users] (no subject)

Hi, I am using pwscf v6.3, and running into some issues that I could not resolve. I first ran simulations with hydroxylated sapphire (0001) surface with only 42 atoms successfully. Now I am trying to run an identical simulation with the same surface with 168 atoms (2x2 supercell) and here is

[QE-users] (no subject)

Dear Experts, I am facing a problem in opening a PWscf output file for vc-relax in Xcrysden. In the output file I am getting all the parameters zero when run on server which are as follows: Executing: sh /opt/apps/xcrysden/scripts/dummy.sh /home/p20170414/MnF-Slab/MnF-slab-vc-relax.pw.out Number

[QE-users] (no subject)

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