[Pw_forum] Hybrid calculation stop!!

Dear qe users and developpers, i want do calculations with hybrid functionnal using qe 5.0.1 parallel version after 23 iterations and plot k, the job suddenly stops without any error the last line in the output file is :? " the Fermi energy is??? 12.1994 ev" i can't say "out of memory" because

[Pw_forum] is AM05 implemented??

Dear qe users and developers, i wonder if the Armiento and Mattsson 2005 (AM05) functionnal implemented into quantum espresso (actually i use espresso5.0.1) if yes can I use the same input file like PBE0,? just I put input_dft='am05' in my input file?? cheers

[Pw_forum] k-resolveddos

Dear all, i want to do k-resolveddos, in the exapmle08 (espresso-4.3.2) K-resolved PDOS calculation along Delta and Sigma lines are computed before in the band calculation. i wonder if i can do scf and nscf calculation and then k-resolved DOS without doing band calculation, if? yes how can i

[Pw_forum] pp.x input

Dear Fernando *** ??? prefix? = '...' ??? outdir? = '$TMP_DIR', ??? filplot = '...' ??? plot_num= 0? ---> charge ?/ ? nfile=1 ? filepp(1)='...' ? iflag=3? ---> 3D plot ? output_format=5? ---> format suitble for xcrysden ? e1(1)=1.0,

[Pw_forum] scf exit without error messag

Dear all, I do self consistent calculation for fr relaxed structur, after few minutes the it stops without printing? any error message. i do not understand what's happened *.scf.out ===? ?? Program PWSCF v.5.0.1 starts on 26Jun2013 at 15:19:34

[Pw_forum] Lowdin Charges

thank you very much De?: Giuseppe Mattioli ??: PWSCF Forum Envoy? le : Mercredi 5 juin 2013 16h42 Objet?: Re: [Pw_forum] Lowdin Charges Dear Sakhrawi Taoufek I'm not sure I have understood... Yes, Bader? (or "Natural") charges are (best)

[Pw_forum] Lowdin Charges

ght) values. Nevertheless, you may trust in trends: you change? something and see how the Lowdin partition reacts to such changes... HTH Giuseppe Quoting Sakhrawi Taoufek : > i am sorry, i mean the unit of total charge, i am traying to do? > charge transfer with lowdin charge

[Pw_forum] Lowdin Charges

Mattioli ??: PWSCF Forum Envoy? le : Mardi 4 juin 2013 13h55 Objet?: Re: [Pw_forum] Lowdin Charges Dear Sakhraoui Taoufik And... what are you asking...? :-) Giuseppe Giuseppe mattioli ISM-CNR Italy Quoting Sakhrawi Taoufek : > Dear all, > > it seems naaive but i am really ask

[Pw_forum] Lowdin Charges

Dear all, it seems naaive but i am really asking about Lowdin charge calculated with pdos. === Lowdin Charges: Atom #?? 1: total charge =?? 7.2206, s =? 0.4905, p =? 0., d =? 6.7302, spin up? =?? 5.1646, s =?

[Pw_forum] bader analysis

ion with Ultrasoft pps should i repeat all calculations with PAW PP's. De?: Giuseppe Mattioli ??: PWSCF Forum Envoy? le : Vendredi 31 mai 2013 10h11 Objet?: Re: [Pw_forum] bader analysis Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) I've done some test

[Pw_forum] bader analysis

Dear all, i want to study charge transfer in interface metal/oxide with bader analysis, i looked in the archive of the forum,?found this link http://theory.cm.utexas.edu/vtsttools/bader/ but corresponds to vasp code. how can i proceed after generating a cube with pp.x?? thinks

[Pw_forum] *.save non existent or non writable

why no suggestion!! De?: Sakhrawi Taoufek ??: "Pw_forum at pwscf.org" Envoy? le : Mercredi 29 mai 2013 13h12 Objet?: [Pw_forum] *.save non existent or non writable Dear all, i am doing scf calculations (parallel run) with qe 5.

[Pw_forum] *.save non existent or non writable

Dear all, i am doing scf calculations (parallel run) with qe 5.0.1. after many iterations it crashes with error "*.save non existent or non writable" i virify with "ls -l? /*/*/*.save" the folder exists and writable and it contains files : charge-density.dat, data-file.xml??? K1?

[Pw_forum] restart_mode

Dear all, i am doing relax calculation, i want to restart calculation from the last iteration and last geometry where job stops, so in the control section i activate "restart_mode='restart'", but when rerun the job it starts from the beginning!!! note that in the scratch folder there is all

[Pw_forum] Pression explose

Dear, I am doing MD calculation in QuantumEspresso-5.0.1, and have a question now... ion_dynamics='verlet', ion_temperature='rescale-v', tempw= 300.D0, nraise=20,

[Pw_forum] md output

dear, doing born openheimer molecular dynamics, in the job i modify the temperature but everytime i have the same output with kinetic energy (Ekin) = 0. Ry temperature?? =??? NaN K Ekin + Etot (const)?? =? -517.89584213 Ry

[Pw_forum] murnaghan : bct

Dear emine, as yo see the energy is written as function as volume, Each structure has its own volume. So? >> the equation is written as function as volume >? the equation is written as fucion as structurre. De?: Kucukbenli Emine ??: PWSCF Forum Envoy?

[Pw_forum] murnaghan : bct

dear all, when i want to fit with murnaghan eos with ev.x, i should choose the structure (fcc, bcc, sc or hex) >>> Enter type of bravais lattice (fcc, bcc, sc, hex) in my case i work with bct (body centered tetragonal) stucture. what type of structure should i use?? thanks in advance

[Pw_forum] projwfc.x

Dear all, i use the same for pdos calculation with projwfc.x, it works with espresso-4.3.2 but not with espresso-5.0.1 with the error message : Error in routine projwfc (1):? reading projwfc namelist my input is : ? ??? prefix='fe', ??? outdir='$outdir', ??? degauss=0.01, ???

[Pw_forum] parallel execution

Dear all, I actually did some calculations with my pc and i passed another group that they are creating an account for me on a machine (Parallel calculation). I saw an example of a script they use, rely on input (using the code VASP). My question is how can i write a script that i can "call"

[Pw_forum] surface

dear all, i do surface calculation with pw.x, i want to estimate the C value in the tetragonal structure,? after scf calculation i find that many values of C have the same energy which you can see it in the figure. thanks Sakhraoui Taoufik LMCN Faculty of science Monastir,

[Pw_forum] surface

dear all, i do surface calculation with pw.x, i want to estimate the C value in the tetragonal structure,? after scf calculation i find that many values of C have the same energy which you can see it in the figure. thanks SakhraouiTaoufik LMCN Faculty of science Monastir,

[Pw_forum] ev.x with parallel execution

dear all, I go to use parallel executions, i can execute pw.x, dos.x, but not ev.x !!! there is any idea how to proceed?? thanks in advance Sakhraoui Taoufik LMCN Faculty of science Monastir, Tunisia -- next part -- An HTML

[Pw_forum] d projections

Dear qe users, i do post processing calculation for Fe with "projwfc.x", the output file look like "fe.pdos_***", this is fe.pdos_atm#1(Fe)_wfc#2(d) file : ### # E (eV)? ldosup(E)? ldosdw(E) pdosup(E)? pdosdw(E)?

[Pw_forum] t2g eg

dear qe users, I found in many references the authors pointed out the eg and t2g band in the DOS, and wrote in the text accordingly that it had eg symmetry (or t2g symmetry). How do i conclude that just from one Dos? Best regards == Sakhraoui TAOUFIK PhD student LMCN,

[Pw_forum] ev.x problem with MgO

Dear all, I try to optimize the lattice parameter of different compounds, i fit with ev.x, the problem is that only in the case of compound MgO, it gives me no result??? [***@*** MgO_cc]$ ../../../bin/ev.x Lattice parameter or Volume

[Pw_forum] plotrho.x

Dear all, i want to run plotrho.x for FeRh, my input file ### ferh_fm.charge001.dat 0. 0. 0., 0. 0. 1., 1. 1. 0., ferh_fm.charge001.ps 29 41 , n 0.001411 0.087060, 0 0.09 10, ### the error message : "At line 40 of file plotrho.f90 (unit = 1, file =

[Pw_forum] fix volume

I read the file, but I have not figured out how to fix the volume myself then i each time extract the total energy De?: Paolo Giannozzi ??: Sakhrawi Taoufek ; PWSCF Forum Envoy? le : Lundi 12 novembre 2012 9h22 Objet?: Re: [Pw_forum] fix volume On Mon

[Pw_forum] fix volume

Dear all, i want to fix the volume and each time calculate the total energy to optimize the lattice parameter, there is any idea how to proceed. each suggestion will be appreciated. Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of

[Pw_forum] GGA not converge

Dear all i am calculating the lattice parameter for antiferromagnetic FeRh, it dosen't converge. ### ??? prefix='FeRh_afm', ??? pseudo_dir = '***/', ??? outdir='***/' ?/ ? ??? ibrav= 0,??? celldm(1) =$alat, ??? nat=4,??? ntyp=3, ??? ecutwfc = 20, ???

[Pw_forum] Relaxtion

Dear Lorenzo I added the hooks and it works without any change in the code. ## ?[? ?? /] ?[ ? /] # thank you De?: Lorenzo Paulatto ??: PWSCF Forum Envoy? le : Mardi 6 novembre 2012 11h08 Objet?: Re: [Pw_forum] Relaxtion On 6

[Pw_forum] Relaxation

Dear all i try do relax atomic positions with constant volume for FeRh non magnetic compound, my input file: ## ? ??? calculation = 'vc-relax', ??? restart_mode='from_scratch', ??? prefix='FeRh', ??? pseudo_dir = '../', ??? outdir='../' ???

[Pw_forum] Relaxtion

Dear all i try do relax atomic positions with constant volume for FeRh non magnetic compound, my input file: ## ? ??? calculation = 'vc-relax', ??? restart_mode='from_scratch', ??? prefix='FeRh', ??? pseudo_dir = '../', ??? outdir='../' ???

[Pw_forum] Fermi energy

Dear all I do a calculation of the density of states of non-magnetic FeRh, looking in the file. ** scf.out I found: ## the Fermi energy is??? 14.7785 ev !??? total energy? = -99.87320782 Ry Harris-Foulkes estimate??

[Pw_forum] magnetic moment

i read that the value of starting magnetization is used to brake the up/dw symmetry? in the charge density but when i fix all parameters and i change the values of starting magnetization the value of total magnetization and the magnetic moment of each atom changes. U can't understand the

[Pw_forum] magnetic moment

Dear all, I try to do a calculation of antiferromagnetic FeRh, by changing different parameters (point_k, smearing, ECUT ...),? i can find the expected value of the total magnetic momentwich is not the case forthe magnetic moment of each atom.Is there a way to get the magnetic moment of each

[Pw_forum] Fermi level too large

parameter, nearest-neighbour distances, xc-functional, k-point sampling, smearing,? ... stefano On 10/06/2012 11:01 AM, Sakhrawi Taoufek wrote: Dear all I try to do dos calculation for FeRh ferromagnetic. Itried with different values ??starting_magnetization to reach the expected value

[Pw_forum] symmetry

Dear all how to know the high symmetry points of any structure (in my case the structure is cubic)?? thinks? --- Sakhraoui Taoufik Phd student Department of Physics Faculty of

[Pw_forum] starting_magnetization

Dear all, i want to calculate the ferromagnetique structure for Fe compound, in the litterature i find that the magnetic moment is 2.84. in the pwscf_input : -1< starting_magnetization<1 i can't understand the relation between starting_magnetization and the magnetic moment there is any

[Pw_forum] Tr : (no subject)

i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI always find a value that doubles the expected value # self-consistent calculation cat > ferh_fm.scf.in << EOF ? ??? prefix='FeRh_fm', ???

[Pw_forum] celldm

Dear pwsf users, I made ??a pw.xcalculation for the compound FeRh to estimate the value of celldm(1), the problem is thatI always find a value that doubles the expected value Do you have any idea what to do thank you My input :

[Pw_forum] (no subject)

i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI always find a value that doubles the expected value # self-consistent calculation cat > ferh_fm.scf.in << EOF ? ??? prefix='FeRh_fm', ???

[Pw_forum] revPBE pseudo potentials

in this cite you choose your element and you see all pseudopotentials http://www.quantum-espresso.org/?page_id=190 Sakhraoui Taoufik d?partement de physique, facult? des sciences de monastir Monastir, Tunisia De?: Ary Junior ??: PWSCF Forum Envoy? le :

[Pw_forum] pw.x

I made ??a pw.xcalculation for the compound FeRh to estimate the value of a, the problem is thatI always find a value that doubles the expected value Do you have any idea what to do thank you -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] error 1

Dr. Gianozzi i am new in pwscf calculations: wen calculating lattice the code stops! Program PWSCF v.4.2??? starts on 10Sep2012 at 14:52:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P.