Re: [QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure

if you look at the wikipedia page of Ag2O https://en.wikipedia.org/wiki/Silver_oxide you see that the structure is actually SC in the sense that Oxygens occupy a BCC lattice while the Ag atoms form an FCC lattice. in unit of alat the 6 atoms in of Ag2O should be in ATOMIC_POSITIONS [alat]

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

Dear Jayraj, adding to what Lorenzo already replied, P and V as well as E and T are conjugated quantities: if you fix one the other fluctuates (of an amount \propto 1/sqrt N that vanishes in the thermodynamic limit). so you can have NVE simulations where the average kinetic energy is

Re: [QE-users] conflicting values for igcx

Dear Natalia, You are using 2 pseudos generated with two different XC functionals. The code does not know which functional to use if you don't give proper instructions. 3 options (the first is the correct one, the others are approximations you can use when you can't  generate new pseudos,

Re: [QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

so package. thank you regards jayraj anadani On Fri, Aug 26, 2022 at 10:04 PM Jayraj Anadani wrote: I appreciate your help Thank you very much sir. On Fri, 26 Aug, 2022, 7:16 pm Stefano de Gironcoli, wrote: I would take out small clusters from your 1 cells

Re: [QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

. So can i have to do relaxation or i can directly do scf calculation with restricted parameter ? Thank you On Fri, 26 Aug, 2022, 6:04 pm Stefano de Gironcoli, wrote: I dont think that a 10-20 atom cluster configuration extracted from a 1 condensed phase has anything to do

Re: [QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

regards jayraj anadani Ph.D. Research scholar Department of physics sardar patel university india On Fri, Aug 26, 2022 at 5:00 PM Stefano de Gironcoli wrote: Dear JAYRAJ ANADANI,   calculation="scf"  corresponds to a minimization of the total energy at fixed atomic posi

Re: [QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

Dear JAYRAJ ANADANI,  calculation="scf"  corresponds to a minimization of the total energy at fixed atomic positions. you chose where to put the ions. the code does its best to return the corresponding energy.  calculaiton="relax" corresponds to a series of scf calculations, followed by

Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom

suppose your Hubbard atom of type 1 is an Fe ( U on 3d orbitals)..., then starting_ns_eigenvalue(3,1,1)=1.0  overwrites the third eigenvalue of the occupations with spin=1 (up) to 1.0 starting_ns_eigenvalue(4,1,1)=0.3 overwrites the forth eigenvalue of the occupations with spin=1 (up) to 0.3

Re: [QE-users] Query regarding plot for fcc PDC using matdyn.x

I'm not sure but I guess the path is something like this (all points in cartesian coordinates in unit of 2pi/a) Gamma (000) -> K (0,0.75,0.75) -> X (0,1,1) [this not the usual X but is an equivalent one along the sigma line] X(100)-> Gamma(000) -> L(0.5,0.5,0.5)        [standard delta e

Re: [QE-users] under pressure PbTaSe2 vc-relax calculation

more than with a different set of k-points, the last scf  is done resetting the spherical cutoff according to the last cell (during the vc-relaxation the G vectors in the list are deformed but the miller indices included in the list are not updated and the sphere actually deforms into an

Re: [QE-users] U correction, transferability

Dear Sergey,    if you calculate the projected DOS you can see which atoms are involved in the states at the edges of the Valence and Conduction Bands. moreover you can see which angular momenta are participating into the frontier states...   this should tell you what's going on.

Re: [QE-users] ?==?utf-8?q? Same run not accelerated when starting from converged rho and wfc

Samedi, Août 15, 2020 17:10 CEST, Stefano de Gironcoli a écrit: Hi Antoine,   don't know exactly why you get this result but one thing you can try is to set diag_thr_init ~ conv_thr/Nelec/10 so the first diagonalization is pushed tighter (if the wfcs are already very good it should not take

Re: [QE-users] Same run not accelerated when starting from converged rho and wfc

Hi Antoine,   don't know exactly why you get this result but one thing you can try is to set diag_thr_init ~ conv_thr/Nelec/10 so the first diagonalization is pushed tighter (if the wfcs are already very good it should not take too many iterations) and the computed dr2 estimate should be more

Re: [QE-users] negative fermi level

the zero of eigenvalue energy in a solid is arbitrarily set at the electrostatic average potential. there is nothing special in the zero value for the eigenvalues in a solid, in particular it is not the value of the potential at infinite distance (which cannot be defined in a solid extending

Re: [QE-users] How to obtain spin-state in QE?

you can choose tot_magnetization = total majority spin charge - minority spin charge in your input. this way you can determine the energy of the configuration with maximum multiplicity (like the triplet state in a dissociating hydrogen dimer). by choosing other values you can access linear

Re: [QE-users] nscf calculation of 2x2x2 Si supercell

do you really need conv_thr=1e-20 ? stefano On 14/05/20 09:18, Fariba Islam wrote: Dear all, My  conv_thr=1e-20 and ecutwfc=200 ecutrho=800 My nscf calculation is crashing with the error task #        10      from c_bands : error #         1      too many bands are not converged How can I

Re: [QE-users] How ev.x calculate enthalpy?

dear Inna,   in the output file energies and enthalpies are written in Ry, volumes in A^3 and pressures in GPa   in order to apply directly the enthalpy formula everything should be given with consistent units.   if you check the ev.f90 code (in PW/tools) there are unit conversion

Re: [QE-users] POSCAR to QE input

dear Poonam, it would be helpful if you describe the meaning of each term in the input for those not familiar with POSCAR format.. as for QE this is described, for instance, in https://www.quantum-espresso.org/Doc/INPUT_PW.html best stefano On 06/05/20 07:13, Poonam Kaushik wrote: Dear

Re: [QE-users] Dipole correction: electrostatic potential partially corrected

I think the code does what you ask for it set the dipole double layer stating al 95% (emaxpos = 0.95) of you cell extending for 5% up to 100% (eopreg = 0.05 ) the slope from 95% to 100$% is just the internal potential drop in the double layer... stefano On 01/05/20 16:57, Pacome NGUIMEYA

Re: [QE-users] Convergence of hybrids: set dexx >> conv_thr ?

in the scf cycle the estimated scf accuracy is an estimate of the overestimation of the current energy wrt the scf solution. in the hybrid case, due to the double loop procedure, it is made of two terms: 1) how much the inner scf cycle (when V_x is computed with  frozen HF orbitals)  is

Re: [QE-users] Born charges of PbS

I didnt follow completely your argument about the Bader charge but what one should keep in mind is that the effective charge is the change in polarization due to displacement not the change in charge... think of a core electron shell (as the d orbitals of Pb can approximately be considered)

Re: [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update

as an addition to my previous reply.. If you decide to diagonalize the restricted nat_todo matrix.. DO NOT impose ASR on it. It does not apply to the truncated matrix.. stefano On 17/03/20 16:08, Stefano de Gironcoli wrote: On 17/03/20 15:46, Paolo Giannozzi wrote: On Mon, Mar 16, 2020

Re: [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update

On 17/03/20 15:46, Paolo Giannozzi wrote: On Mon, Mar 16, 2020 at 1:53 AM Shen, Ziheng > wrote: 1) May I ask is there any literature that can prove it’s feasible to neglect the small frequencies? no idea, but you can easily verify whether the neglect of

Re: [QE-users] Problem of convergence

idk about the molecule but I think the bulk input has a very large valuo of celldm(3) which should be c/a not c. also the distance between O and H looks large... and by the way... Urea should be CO(NH2)2. that should be 8 atoms your cell only has 5 !? stefano On 11/03/20 14:52, De

Re: [QE-users] Counting Basis Functions

On 19/02/20 17:58, Ben Comer wrote: sticks:   dense  smooth PW G-vecs:    dense smooth  PW Sum 499 199    55 51837 13151      1677 there are 51837 G vectors such that ekin < ecutrho   ... this is used to expand the density there are

Re: [QE-users] Does order of atoms matter in Quantum Espresso?

the order of the entries in the pseudopotential list or in the atomic position list should not affect the result. however you are not changing only the order. 1) you are also swapping the two atoms... this too should not change anything but is not the same as changing the order only :) 2)

Re: [QE-users] a.u. force conversion

if the calculation is done with the pwscf code (pw.x) units of energy are Ry and unit of forces are Ry/Bohr default force threshold is 1.d-3 ~ 26 meV/A stefano On 19/10/19 02:28, Robert Stanton wrote: Hello,     I am seeing a lot of people having numbers of around .2eV/A, or 2 to some

Re: [QE-users] What Is Estimated SCF Accuracy

E' from the output file not approximately equal to the estimated SCF accuracy? It seemed there is always some multiplicative factor difference between 1-20. On 9/28/19 12:51 PM, Stefano de Gironcoli wrote: Dear Ben, I think you are right on both accounts... thanks for pointing out the problem

Re: [QE-users] 回复： unit of dynamical matrix

in ryd_au ) stefano On 05/10/19 11:05, wrote: What about the unit of the mass term? Tong Chen -- -- *??:*?0?2"Stefano de Gironcoli"; *:*?0?22019??10??1??(??) 5:59 *??:*?0?2"users"; *:*?0?2Re: [QE-user

Re: [QE-users] unit of dynamical matrix

Ryd/bohr^2 stefano On 01/10/19 10:45, wrote: Dear all, ?0?2 ?0?2 What is the unit of the dynamical matrix printed in file *.dyn* ? Thanks, Tong Chen ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing

Re: [QE-users] Ce19O32 cluster does not convergence

did you try using  mixing_mode='local_tf' ? stefano On 29/09/19 16:08, Andrey Chibisov wrote: Hello. I study Ce19O32 cluster, but I can't get the total energy convergence. My input file is: calculation ='relax', restart_mode='from_scratch', !restart_mode='restart', wf_collect = .TRUE.,

Re: [QE-users] What Is Estimated SCF Accuracy

Dear Ben, I think you are right on both accounts... thanks for pointing out the problem in eq A7 the equation in reciprocal space equivalent to  A6 and correctly coded in PW/src/scf_mod.f90 in function rho_ddot (lines ~450 - 490 ) 0.5 4pi e^2 Omega \sum |Delta_rho|^2/|G|^2 it has the

Re: [QE-users] Some questions about regterg

g_psi multiplies the correction vector by an approximation of the inverse of (H-eS), typically just the inverse of the diagonal . regterg is the real version of the routine: that is appropriate the one for k==Gamma in this case psi is real in real space which means that the Fourier

Re: [QE-users] I need a suggestion

google-ing  Francium wikipedia... Bulk francium has never been viewed. Because of the general appearance of the other elements in its periodic table column, it is assumed that francium would appear as a highly reactive metal, if enough could be collected together to be viewed as a bulk solid

[QE-users] 7 PhD positions at SISSA

, please refer to Condensed Matter SISSA website: http://cm.sissa.it/ SISSA has been the cradle of the Quantum ESPRESSO project and some of its historical developers such as Stefano Baroni, Andrea Dal Corso and Stefano de Gironcoli are CM faculty members at SISSA. Paolo Giannozzi is faculty member

Re: [QE-users] about 'lforcet' flag

The way I understand the documentation is that if you want to start a non collinear magnetic calculation from the result of a collinear one you can use the angles defining the magnetic orientation of the first atomic species (that has no meaning in the collinear case) to rotate the direction

Re: [QE-users] Question about optimizing the lattice constant of iron

cutoff might be too small for a reliable computation of the stress. other than that I see no big issue in your input stefano On 25/12/18 04:35, Gui Wei wrote: Hi, When optimizing the lattice constant of bcc Fe,the result is a=2.830A， which is in disagreement with experimentally derived

Re: [QE-users] How is the wavefunction supposed to be normalized?

yes, except the S matrix is never stored anywhere but is applied to the wfc by the s_1psi routine, so more something like  sum = 0.d0  call s_1psi( npwx, npw, evc(1,b), spsi )  DO  i = 1,npw sum = sum + conjg(evc(i,b)) * spsi(i)  END DO stefano On 11/12/18 15:36, John McFarland

Re: [QE-users] Subroutine for renormalization

not directly ... but the routine  PW/src/s_1psi.f90 computes S*psi for one wavefunction then should be the quantity needed to normalize the wavefunction psi stefano On 07/12/18 14:42, John McFarland wrote: Is there a subroutine in QE that normalizes the wavefunction? Get Outlook for

Re: [QE-users] Adsorption of Cations and Anions on Metal-organic frameworks (MOF)

assume_isolated is an option that applies to a molecule or a cluster surrounded by vacuum. Does not work for a defect inside a solid. one could estimate the correction in  a way similar to the Makov-Payne  method scaling the MP correction with the MOF dielectric constant. MP is a correction

Re: [QE-users] Lowdin charge not equal to the total number of electrons

0.0244 * 166 = 4.0504 ... i guess this is what it is. stefano On 15/08/2018 22:56, Fernando Soto wrote: I want to calculate the Lowdin charges in my system (see input info. below) using espresso-5.4.0. The total number of electrons in my system is 166 |e| but according to the Lowdin

Re: [QE-users] Difference in phonon frequencies produced by matdyn.x

I think the reason of the difference is the presence of macroscopic electric fields that makes the phonon dispersion close to gamma non -analytic (it depends on the direction  of approach to Gamma point). Accounting for this non-anayticity is the reason why one computes the effective charges

Re: [QE-users] Potential issue with charge density cutoff convergence and K-point grid convergence

4, 2018 at 3:23 AM, Stefano de Gironcoli <degir...@sissa.it <mailto:degir...@sissa.it>> wrote: Dear Martina Lessio,    first of all I would say that a convergence error of 1.d-5 Ry in a 6 atom cell looks pretty much converged to me. I think that ev

Re: [QE-users] Potential issue with charge density cutoff convergence and K-point grid convergence

Dear Martina Lessio,    first of all I would say that a convergence error of 1.d-5 Ry in a 6 atom cell looks pretty much converged to me. I think that even your ecutrho = 240 Ry calculation (~1.d-5 Ry per atom) looks quite good.    coming to the way things converge:    - total energy

Re: [QE-users] NVE simulation in cp.x - large fluctuation in temperature

Dear Jie Peng,  suppose you were running a model harmonic system in 1 dimension.   M a = - K x  at fixed energy  E.  The kinetic energy would fluctuate harmonically between 0 (at maximum/minimum elongation) and E at the equilibrium distance .  On average the Kinetic energy would be E/2 and

Re: [QE-users] Wrong adsorption energy

two things I think might be the origin of strange results. your ethyl-anion is charged. the code introduce a compensating background that should cancel out when you calculate the adsortion energy but you are using different cells in the two charged configurations. so something does not cancel

Re: [QE-users] Wrong adsorption energy

two things I think might be the origin of strange results. your ethyl-anion is charged. the code introduce a compensating background that should cancel out when you calculate the adsortion energy but you are using different cells in the two charged configurations. so something does not cancel

Re: [Pw_forum] Total forces of relaxing metallic system decreases then increases gradually

is the energy decreasing ? if so the relaxation is not yet finished. stefano On 18/02/2018 02:55, Hind Almisbahi wrote: Dear experts of quantum espresso, I am doing relaxation and the problem is that the total force is decreasing until the 4^th scf, then start to increase gradually. The

Re: [Pw_forum] Help With Bandstructure Calculation

On 22/09/2017 01:07, Aaditya Hambarde wrote: namelist no longer valid: please use instead* some time ago the namelist has been renamed stefano ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

Are you close to solution ? Does that comment seams to apply to your case ? You are the only one that can tell this. stefano (sent from my phone) > On 14 Sep 2017, at 19:52, Madhurya Chandel wrote: > > Respected user/admin, > > After running one input file for 8

Re: [Pw_forum] Supercell size in phonon calculations

On 06/09/2017 11:22, Charlie Ruffman wrote: Hi all, I have recently become interested in how the size of the unit cell in phonon calculations effects the results produced by the calculation (Raman spectra in particular). It seems that increasing the number of atoms explicitly simulated

Re: [Pw_forum] Require help in vc-relaxing of pure antimony

ecutwfc=50 ecutrho=1000 seriously ? if ibrav=4 then celldm2 and celldm4 are not used... and luckily because celldm4 is the cosine of an angle NOT an angle in degrees what is not converging is the first scf calculation not the vc-relaxation. check your input.. possibly atoms are too close or you

Re: [Pw_forum] equation of state fitting

stefano (sent from my phone) > On 16 Aug 2017, at 18:36, Sunetra Das wrote: > > Dear QE users, > > I would like to know if there are any other equation of state that we can use > to fit the 'etot vs alat' graph to find out the equilibrium lattice constant. > I

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

t; Reading data from file PG_4_charge > > > %% > Error in routine chdens (1): > incompatible gcutm or dual or ecut > > %% > > stopping ...

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

y=40, >> / >> I am actually getting error in the reading of the filepp(2) as follows: >> >> Reading header from file PG_4_HCHO_charge >> >> Info: using nr1, nr2, nr3 values from input >> Reading data from file PG_4_HCHO_charge >> Reading

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

you need to compute the three charges with the same parameters stefano On 12/08/2017 16:20, Bibhas Manna wrote: Dear All, I am very new to Quantum Espresso. I want to get a charge density difference plot for a gas molecule adsorbed on the single layer graphene surface. Presently I am using

Re: [Pw_forum] Open shell system calculations

* Martyna-Tuckerman option for assume_isolated variable in the namelist. stefano On 10/08/2017 09:00, stefano de gironcoli wrote: I think spin unpolarized calculations in that case miss a large exchange correlation contribution coming from spin alignment. Isolated Mn2+ should have total

Re: [Pw_forum] Open shell system calculations

periodic images. Spin-unpolarized calculations run without any errors so I wonder whether spin-unpolarized calculations produce any useful results. Best, Iryna Zaporozhets 2017-08-09 23:39 GMT-07:00 stefano de gironcoli <degir...@sissa.it <mailto:degir...@sissa.it>>: depends on

Re: [Pw_forum] Open shell system calculations

depends on your system, is it magnetic ? metallic aluminum or copper have spin compensated densities and you can use nspin=1. nickel or iron are magnetic and nspin=2 is needed. stefano On 10/08/2017 08:29, Iryna Zaporozhets wrote: Dear PW community, I am working with an open-shell system

Re: [Pw_forum] vc-relax convergence

to double check what you meant before starting the calculations, you mean take the equilibrium values from the vc-relax calculation (perfect cell, only co-ordinates) and do the 'relax' calculation with defect?. Manu (University of Waterloo). On Sun, Aug 6, 2017 at 11:15 AM, stefano de gironcoli

Re: [Pw_forum] vc-relax convergence

does the energy (enthalpy) decreases as the vc-relaxation progresses ? The local structure around the defect may be quite different. It may just take long. I would start by performing a fixed cell relaxation with the cell parameters fixed at the undefected equilibrium values. And only after

Re: [Pw_forum] GPU Version

Dear Kopinjol Baishya, there is an ongoing effort, in collaboration with NVIDIA, to enable QE on GPU using cuda fortran. A post on pw_forum appeared some months ago. The project is hosted here https://github.com/RSE-Cambridge/qe-gpu For the most recent pre-production tagged version,

Re: [Pw_forum] Magnetic moment of Hydrogen

dear Rajesh, nspin =2 (meaning two independent spin components in the density) metallic calculation or rather define the total magnetization. nband > 1. 2-3 should be ok. default values are usually fine. starting_magnetization(1)=anything different from zero, in this case 0.7-0.9 should be

Re: [Pw_forum] Periodic Boundary Condition in PW

esm_efield. 'bc3' : Vacuum-slab-metal On 22/07/2017 10:51, Rajesh wrote: Dear Stefano, Thank you for clarification. What boundary conditions are good for 2D materials? pbd or bc1? Thank you. Rajesh On Sat, Jul 22, 2017 at 2:16 PM, stefano de gironcoli <degir...@sissa

Re: [Pw_forum] Periodic Boundary Condition in PW

Dear Rajesh, quantum espresso is a periodic code. PBC are the default. you'll find options to remove (or account for) interaction with periodic replicas. stefano On 22/07/2017 10:34, Rajesh wrote: Dear users How can I employ periodic boundary conditions in quamtum espresso? I dont find

Re: [Pw_forum] computation time of addusdens subroutine

You can try to see if the postprocess code accepts the calculation of augmentation charge in real space (tqr=.true. in some namelist , I guess electrons) If it works it should be faster stefano On 11/07/2017 16:04, Junfeng Qiao wrote: > Dear QE users, > > I am currently trying to extract

Re: [Pw_forum] Confusion about silicon phonon dispersion along K-X path

the confusion comes from the fact that in the picture you linked U and K are defined as different points but they are actually the same point. stefano On 09/07/2017 17:42, stefano de gironcoli wrote: dear balabi, if you take the sigma line, (xi,xi,0), when xi=0.75 you are at the K point

Re: [Pw_forum] Confusion about silicon phonon dispersion along K-X path

dear balabi, if you take the sigma line, (xi,xi,0), when xi=0.75 you are at the K point if you keep going along (xi,xi,0) until xi=1.0 you get to (1,1,0) which is the same as X=(0,0,1) because (1,1,-1) is a G vector for the fcc HTH stefano On 09/07/2017 17:23, balabi wrote: Dear nicola,

Re: [Pw_forum] Dielectric constant at RPA level with PHONON

because somewhere in phq_readin trans = trans .OR. ldisp lrpa is only valid for the calculation of the macroscopic dielectric constant, not for the vibrational parts. stefano On 30/06/2017 01:06, Vahid Askarpour wrote: > Dear QE Users, > > After a self consistent calculation, I used the

Re: [Pw_forum] vc-relax cell parameters are not changing

, by the way, it is a bad habit to set the lattice parameter to the conversion factor between a.u. and A. One should use instead CELL_PARAMETERS (angstrom) to specify lattice vectors in A Paolo On Fri, Jun 23, 2017 at 4:55 AM, Stefano de Gironcoli <degir...@sissa.it <mailto

Re: [Pw_forum] vc-relax cell parameters are not changing

The lattice parameter does not change, it is not updated along vc-relax, the lattice vectors do. Using bfgs you don't need to define dt stefano (sent from my phone) > On 23 Jun 2017, at 01:55, Brendan Smith wrote: > > Hello all, > > I am doing a the following vc-relax

Re: [Pw_forum] LSDA error

that statement?. Which means structure is non-magnetic? On Wed, Jun 21, 2017 at 4:04 PM, stefano de gironcoli <degir...@sissa.it <mailto:degir...@sissa.it>> wrote: this is not an error, it's a statement of what the code does and why. stefano On 21/06/2017 22:01, Manu

Re: [Pw_forum] LSDA error

this is not an error, it's a statement of what the code does and why. stefano On 21/06/2017 22:01, Manu Hegde wrote: Hello, I was performing 'vc-relax' calculation (LSDA) i found this message after few cycles. After performing scf calculaion run stopped. (using QE 5.4) lsda relaxation :

Re: [Pw_forum] (no subject)

what do you want to chose as reference energy ? Na atom or Na bulk ? if Na atom, pay attention to the spin state stefano On 14/06/2017 17:50, nipesh dulal wrote: > Hello Everyone, > > For the calculation of adsorption energy of sodium atom in graphene, i am > using the ground state energy of

Re: [Pw_forum] how to choose ecutwfc

hello Ali Mehdizadeh, please sign with your affiliation. converged values for ecutwfc and ecutrho do not depend on the particle size. they depend on the psudopotential used. stefano --- Stefano de Gironcoli - SISSA and DEMOCRITOS - Trieste On 11/06/2017 11:18, ali mehdizadeh wrote: hello

Re: [Pw_forum] The recalculated pressure is beyond the range specified by press and press_conv_thr

the last two pressure values printed total stress (Ry/bohr**3) (kbar) P= 0.08 total stress (Ry/bohr**3) (kbar) P= 3.17 are the pressure as computed by the code at the end of the vc-relaxation with the cutoff sphere deformed according to the cell

Re: [Pw_forum] relax vs multiple SCF calculations inconsistency

lead to a better (local) minimum. I have no idea whether the 5 mRy=70meV barrier is real or an artifact of a noisy landscape due to low cutoff/k-points . stefano On 19/04/2017 20:16, sarashs wrote: > Yes! there is a tiny barrier of 0.005 Ry > > Arash > > On 2017-04-19 00:20, Stefa

Re: [Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output

a way to avoid the rejection of symmetries with fractionary translation without the use_all_frac=.true. flag is to set the nr1,nr2,nr3 dimensions in such a way that all fractionary translation are such that they correspond to translation of an integer number of grid points. for instance if the

Re: [Pw_forum] relax vs multiple SCF calculations inconsistency

Is there an energy barrier between the minimum found by relax and the one you find varying the angle ? stefano (sent from my phone) > On 18 Apr 2017, at 21:54, sarashs wrote: > > They use exactly the same cuttoffs, K-points and everything > (unfortunately.) but the near

Re: [Pw_forum] Pulay Stress

yes and no. By default the computed stress is the derivative of the energy at constant number of PW and the Pulay stress is not estimated. You should check the PW basis is large enough that the stress is converged (hence Pulay stress is negligible). An alternative is to use the smooth-cutoff

Re: [Pw_forum] gk_sort igk(ig) versus igk_k(ig, ik) possible bug in old versions of wfck2r.f90?

What is passed is the address of the first element of the array. The routine expects a vector and will take three elements starting from there which is correct stefano (sent from my phone) > On 2 Mar 2017, at 12:46, aritz leonardo wrote: > > Dear all, > > I have

Re: [Pw_forum] Units in Vc-relax

On 18/02/2017 16:47, Manu Hegde wrote: Hello All, I have performed some vc-relax calculations at the end I am getting, (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) ryd , ryd/a.u., kbar HTH stefano What are the units of above quantities?. Hope I will get some answer.

Re: [Pw_forum] Kind of Stress tensor

the stress in the code is defined as the derivative of the energy per unit volume with respect to infinitesimal deformations sigma_alpha,beta = 1/Omega partial E / partial epsilon_alpha,beta for a deformation such that r_alpha -> r'_alpha = r_alpha + sum_beta epsilon_alpha,beta r_beta it is

[Pw_forum] Summer School on Atomistic Simulation Techniques, Trieste, 14-30 June 2017

to Friday), public transportation and social dinner. Lodging expenses will be covered also during the pre-school. Limited support toward travel expenses can be provided in exceptional cases, based on fund availability. The organisers Stefano de Gironcoli (SISSA) Andrea Dal Corso (SISSA) Alessandra

Re: [Pw_forum] A question about tot_charge flag with DFT+U calculations

Dear Kosuke Nakano, the total charge option acts on deciding the number of states used and how to fix the fermi energy/chemical potential. the occupation matrix return the projection of the occupied manifold (determined by the previous recipe) on the localized states so it should be what

Re: [Pw_forum] URGENT

there are a few options. from the simplest makov-payne energy correction to more elaborated martyna-tuckerman or ems corrections. you can check the assume_isolated keyword in the namelist descritpion http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html stefano On 08/01/2017

Re: [Pw_forum] Problem: different output with identical input

Dear Pablo Garcia Risueño I'm not sure I understand the problem. the two final positions for ecut=30 are identical to my eyes. the two final positions for ecut=60 differ by about 10-5 A. ! If the property you are interested in depends so strongly on the atomic positions you

Re: [Pw_forum] ​propagation direction of LO-TO splitting for dynmat.in file phonon calculation

Dear Wei Li, from the header of the dynmat.f90 source code ! ! This program ! - reads a dynamical matrix file produced by the phonon code ! - adds the nonanalytical part (if Z* and epsilon are read from file), !applies the chosen Acoustic Sum Rule (if q=0) ! - diagonalise the dynamical

Re: [Pw_forum] Run using a relaxed structure as initial one NOT converge in fir st few ionic steps.

dear Tsung-Lung Li, Your expectations are correct. If this is what you experience you probably are not doing what you think you are doing but it is difficult to make any suggestion without further information stefano On 20/12/2016 10:26, quantum wrote: > Dear QE Friends: > > I did a "relax"

Re: [Pw_forum] 0

With ibrav=0 you are on your own. Which usually is not too bad if you know what you're doing stefano (sent from my phone) > On 09 Dec 2016, at 18:44, ashkan shekaari wrote: > > Dear experts, > > For the case of ibrav=0, how one could name high-symmetry points in the

Re: [Pw_forum] VC-relax collapsing unit cell

I dont know if this is the problem but the last two oxygens are 4c not 8d stefano (sent from my phone) > On 19 Nov 2016, at 00:25, John Bilgerman wrote: > > Hi, > > I've been banging my head against this and cannot find what is likely a silly > mistake despite many

Re: [Pw_forum] The coordinate of X-point in GaAs band structure calculation

USC, China At 2016-10-31 14:32:53, "Stefano de Gironcoli" <degir...@sissa.it> wrote: The one you are using: ibrav=1. Do not expect to see a band structure similar to the usual one tho stefano (sent from my phone) On 31 Oct 2016, at 03:03, evan <ewa...@1

Re: [Pw_forum] The coordinate of X-point in GaAs band structure calculation

ice structure. > > Thank you in advance. > > Regards > > Evan > > USC, China > > > At 2016-10-30 02:17:33, "stefano de gironcoli" <degir...@sissa.it> wrote: > Dear Evan, >GaAS structure is zincblend (2 atoms per cell). its X point is

Re: [Pw_forum] Error related to "radial FFT during vc-relax" calculations

what type of vc-relax are you doing ? I mean: it's a CNT... if you don't fix the xy lattice spacing the cell will shrink significantly and the code will beg for a larger cell_factor... which you could try to give it if this is really what you want to do ... but is it ? HTH stefano On

Re: [Pw_forum] Errors with structure optimization

I think this happens because the cell shrinks very much and the effective cutoff grows above beyond a certain fraction (set with the cell_factor) of the input cutoff. restarting after setting a larger cell_factor should work. restarting from scratch from the latest volume should also work.

Re: [Pw_forum] Phonon frequency: nat_todo option

Dear Vikan, I dont have direct experience on this problem. here a few things i would look into: from your NEB calculation around the TS you should be able to see what the unstable mode is expected to look like and how many atoms are involved. If you compute interatomic force constants (IFC)

Re: [Pw_forum] Convergence of LaCoO3

dear Amita Sihag is it reasonable that La-O and Sr-O distances are only slightly above 1 AA ? is it reasonable to assume starting magnetization on all atoms including O and Pt ? is it reasonable to use occupation fixed in this non collinear magnetic system ? how important is non-collinearity in

Re: [Pw_forum] QE output about stress and pressure

ree adjacent > planes of a monoclinic lattice? or on the three perpendicular Cartesian > planes of a cube? > > Tsung-Lung Li > > On 10/08/2016 09:12 PM, stefano de gironcoli wrote: >> it's the current estimate of the pressure >> 1/3 of the trace of the stress tensor >> s

Re: [Pw_forum] QE output about stress and pressure

it's the current estimate of the pressure 1/3 of the trace of the stress tensor stefano On 08/10/2016 15:03, quantum wrote: > Dear QE Friends: > > I am working on the high-pressure mechanical characteristics of crystals. > > At the end of a scf computation, the following lines are in the output

Re: [Pw_forum] (no subject)

don't really know anymore... Quantum ESPRESSO 6.0 has been just released. stefano On 06/10/2016 20:01, Kanak Datta wrote: Dear researchers Can Quantum Espresso 3.0 can be run with mpi distribution provided by microsoft i.e. MSMPI? In that case, will the command be the same? Best Kanak --

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