Re: [QE-users] wfck2r.x

I doubt that you will be able to get anything meaningful with , as difference in the random phases of the two wavefunctions is not possible to be eliminated. How about ||^2? Duy Le (UCF) On Mon, Nov 2, 2020 at 10:47 AM Thomas Brumme wrote: > OK, at least the different sizes were proba

Re: [QE-users] second scf calculation in relax calculation not converging

This is somehow the real-life version of huge force applied on an object https://www.youtube.com/watch?v=pP88-4AIb1c After first step, your system is in a weird configuration that the chosen algorithm can't solve. Duy Le (UCF) On Fri, Jul 10, 2020 at 2:38 PM Coralie Khabbaz wrote: > Also, w

Re: [QE-users] second scf calculation in relax calculation not converging

Meaning not too large. Large forces would lead to bad relaxation to unrealistic structure that cause convergence problems Duy Le (UCF) On Fri, Jul 10, 2020 at 1:13 PM Coralie Khabbaz wrote: > Hello Duy Le, > > Thank you so much for your answer. What do you mean by reasonable forces?

Re: [QE-users] second scf calculation in relax calculation not converging

It could be because of non-realistic structure as a result of relaxation. Please check the force in previously converged scf to see if they are reasonable. If not you may need to remake the starting structure so it has reasonable forces. Duy Le (UCF) On Fri, Jul 10, 2020 at 12:53 PM Coralie

Re: [QE-users] Relax calculations stops after few iterations

perhaps you have a wrong or very bad starting structure. Duy Le University of Central Florida On Sat, Jun 6, 2020 at 5:47 AM Poonam Kaushik wrote: > Hello All, > I want to do a relax calculation for FeS. The forces that I calculated is > Total force =11.363189 Total SCF c

[QE-users] Wave function on dense grid

subroutine? Thank you very much. Duy Le University of Central Florida ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Inconsistent total energy between different version

Thank Kevin, That would explain it. It was my bad that I did not see the note. Best, Duy Le UCF On Thu, Apr 19, 2018 at 1:38 PM, Kevin May <k...@mit.edu> wrote: > Hi, > > In the release notes for 6.2 it says: > > * Some constants in the definition of PBE functionals were

[QE-users] Inconsistent total energy between different version

at https://gitlab.com/zoowe/q-e/tree/master/ERROR Version Energy [Ry] 5.0 -328.17737884 5.4.0 -328.17737884 6.0 -328.17737884 6.1.0 -328.17737884 6.2.0 -328.17776289 20180418-328.17776289 Duy Le University of Central Florida

Re: [Pw_forum] HELP !!! How to know the DOS out file right or wrong ?!

Please be more specific. What is the number did you get? I am not assuming you have 8 valence electrons. Check your scf or nscf output to see number of electrons. DL On Mon, Oct 2, 2017 at 12:53 PM, Nga Do <dong...@gmail.com> wrote: > Dear Duy Le, > > I would like to check the va

Re: [Pw_forum] HELP !!! How to know the DOS out file right or wrong ?!

ial with the value for cut-off energy 40 Ry for all my > calculations. > > Dear Duy, > > Here is the plot. Please take a look. > > Best regards, > Nga > > > > On Mon, Oct 2, 2017 at 2:47 AM, Duy Le <ttdu...@gmail.com> wrote: > >> Please post a plot,

Re: [Pw_forum] How can vc-relax nanosheet that will fall apart or would be bulk?

You should try to do a normal relaxation to see if your structure is stable. Then use the relaxed one to start vc-relax. Duy Le University of Central Florida On Sat, Sep 30, 2017 at 11:34 AM, khadije alvani <khadijealv...@gmail.com> wrote: > Dear Q-E users, > I try to get vc-relax

Re: [Pw_forum] HELP !!! How to know the DOS out file right or wrong ?!

Please post a plot, instead of data file. Thanks Duy Le University of Central Florida On Sun, Oct 1, 2017 at 1:09 AM, Nga Do <dong...@gmail.com> wrote: > ​ > Dear QE users, > > I am a new QE user and trying to calculate the electron concentration of > pure ZnO and some diff

Re: [Pw_forum] Calculation of transition dipole moment

Or you can get wave function for each bands, then write a code to calculate the dipoles. pw2casino option should give you humanly readable wave function. On Wed, Feb 15, 2017 at 10:31 AM, dario rocca wrote: > Dear Huy Pham, > I don't know if this is the easiest way but you

Re: [Pw_forum] problem in post-processing: charge density minus superposition of atomic densities

It should give zero or very close to zero, unless your calculation is not accurate or your grid is not dense enough. Duy Le University of Central Florida. On Nov 2, 2016 11:17 AM, "Uri Argaman" <argam...@post.bgu.ac.il> wrote: > Dear QE experts > I do a PP calculation to

Re: [Pw_forum] nscf calculation

Hi Wang, You should ask that "somebody" to see what he is trying to do. These steps look unconventional, not doable to me. I doubt that he get something meaningful out of them. Duy Le University of Central Florida On Nov 3, 2016 2:21 AM, "Q.J.Wang" <wang...@126.com> w

[Pw_forum] DOS

You need increase k-point sampling you can and reduce smearing. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Wed, Dec 18, 2013 at 3:26 PM, ehsan targholi wrote

[Pw_forum] Forces are not zero (for atoms in non-primitive cell)

Thank Lorenzo, I did assure those settings. I can get identical energy. However, the x-y forces are not going to zero. Duy Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu

[Pw_forum] Forces are not zero (for atoms in non-primitive cell)

, these values are quite small. I used lot of significant digits for coordinates and cell parameters but they do not help. Many thanks. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu

[Pw_forum] plotting of the wfn with phases

You can use lsign in pp.x Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Fri, Jun 28, 2013 at 6:28 AM, Davide Tiana wrote: > Dear all, > I would like to c

[Pw_forum] Intermediate restart

Hi, You should take a closer look at outdir and prefix. You need appropriate values for these parameters. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Tue, Jun

[Pw_forum] Mn doped ZnS in high spin configuration

Well, if the "high spin" is not the ground state of your system, it is very hard to achieve. Try tot_magnetization or constrained_magnetization to enforce the high spin state. BTW, starting_magnetization can not be larger than 1. ---------

[Pw_forum] Reg: starting_magnetization

They are "starting" values. You can set whatever you want as long as you get right results. However, for faster convergence, you should use educated guesses. ------------ Duy Le Postdoctoral Associate Department of Physics University of Centr

[Pw_forum] imaginary phonon frequency for different degauss

Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Sat, Jun 22, 2013 at 9:05 AM, Miao Gao wrote: > Dear all? > > I am calculating phonon with QE-5.0.1. >

[Pw_forum] A strange problem in phonon calculation

Did you perform the test for q-mesh? I would do 2x2x1, 3x3x1 and higher (if it is not that expensive) to see the evolution of phonon-dispersion. Usually, 4x4x1 q-mesh is enough for converged dispersion. Duy Le Postdoctoral Associate Department

[Pw_forum] Parallelization

, but it is highly that you need to use something like size = 192 aprun -n 96 -N 6 pw.x ... If you regret to waste 1/2 node, check OPENMP for options. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http

[Pw_forum] Fermi Energy of Cu

Hi, The absolute value of energy level is meaning less, depending on how the zero level is defined. You should, thus, calculate and compare work functions or any other quantities that are the differences between energy levels. Best, D. Duy

[Pw_forum] davcio : error# 10

MUST use the same number of cores for pp. Best, ------------ Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle -- next part -- An HTML attachment was scru

[Pw_forum] Relax Calculation in ZnO

not calculated or generated during relaxation. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Thu, Jan 10, 2013 at 3:12 AM, Angga Fauzi wrote: > Dear all QE users, &g

[Pw_forum] changing total energy due to changing ibrav

Should you compare total energy per atom or total energy per unit volume? Of course, you have to use well-converged cutoff and k-point sampling. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http

[Pw_forum] Gamm-point tricks

Someone has asked exactly the same question not long ago. Google it for more details. Basically, you can not use Gamma only calculation. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http

[Pw_forum] Input error?

ot need to open any file since you start your calculation from scratch Am I rigth? Can > anyone say why this error is happening? I managed to run the same > simulation, but with an isolated molecule. My input follows below. > > Delete outdir or change prefix will help. ---

[Pw_forum] I can't find the error :-(

It is usually easier for pwscfers to help you if you post error messages as well. BTW, what are the question marks (?) in cosAB... standing for? -D Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website

[Pw_forum] Problems about magnetic properties

) Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Fri, Jun 29, 2012 at 9:45 AM, shayan hemmatiyan < shayan.hematiyan at gmail.com> wrote: > Howdy, > > Did you copy

[Pw_forum] Charge Density of Each State

You should check out how many bands you have in your calculations. It looks like to me that you don't have that many bands. 6 C + 1 Li -> 25 electrons ---- Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Webs

[Pw_forum] Charge density of each state

Yes. It should be an integer number corresponding to a band (Kohn-Sham state) in which you are interested. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Wed, Jun

[Pw_forum] Charge density of each state

Hi Gulcin, For each Kohn-Sham state? Have you ever read the input description of PP.x? http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html You just need to use appropriate plot_num and corresponding options. -D Duy Le

[Pw_forum] PAW potential for C

them. The tests are very simple and easy to perform: 1. Use different potential to calculate the quantity in question. 2. Use different k-point set to calculate the quantity in question. ------ Duy Le PhD Candidate Department of Physics University of Central

[Pw_forum] modifying sumpdos.f90

u don't have to modify sumpdos.f90 and you should not mess it up if you are not familiar with Fortran >so it will be very?great if any one > can tell me how. You can use any plotting softwares to do the job. Even Microsoft Excel can help you :) -------

[Pw_forum] cannot allocate memory error

heck output to see how much memory you need for this system. ------ Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don't need hand to do things"

[Pw_forum] Lattice constants with vdW-DF/vdW-DF2

It is well-known that vdW-DF and vdW-DF2 overestimate lattice parameters of solids See this work: Phys. Rev. B 83, 195131 (2011) -- Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don't need hand to do t

[Pw_forum] large error in RuO2 lattice parameter

e difference between theory and experiment. If you check literature of similar calculation (S. Hong et al, surf. sci. 2010), you will see that your numbers are really good. ------ Duy Le PhD Candidate Department of Physics University of Central Florida. "

[Pw_forum] Change of occupation number and cut3d

> ??? -7.9264? 13.7887? 13.7887? 13.7887 > > occupation numbers > 0.0312?? 0.0312?? 0.0312?? 0.0312 you should post your input for further advice. -- Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don

[Pw_forum] vdw2

... -- Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don't need hand to do things" On Sat, Jul 30, 2011 at 11:06 AM, DONG Rui wrote: > Hi, all > > Thanks for last reply. > Now I am wondering, what is the difference

[Pw_forum] init_london Error

I don't remember. You can always calculate it easily: the ratio between C6 (or R0) of Cacbon in mm_dispersion.f90 and in dft-d3 code will give you an idea how to convert them. -- Duy Le PhD Candidate Department of Physics University of Central

[Pw_forum] init_london Error

you are good to go. -- Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Jun 21, 2011 at 10:40 AM, Vikas Varshney wrote: > Dear All, > > I am trying to relax my W

[Pw_forum] Problems about vibration mode and minimization

restart' > or how can I lower the cpu time ? you can also consider to change ion_dynamics if your calculation experiences too many iterations. ---------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need han

[Pw_forum] pw.x stuck

Have you ever done vc-relax with a much smaller system? Say 1-3 atoms. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Thu, Jun 2, 2011 at 4:12 PM, Yongsheng Zhang wrote:

[Pw_forum] Using mixture of pseudo potential

tten in the output (most of parameters can be found in the output). > > Thank you, > ------ Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > Vi > > >

[Pw_forum] FFT grid and cutoff energy.

st" you really meant "Independent *cutoff energy for the charge density* convergence test" -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > Regards. > -- &g

[Pw_forum] very high pressure in scf

are not be the same. A few % of changing in lattice parameter (in comparison to equilibrium lattice parameter) can lead to a huge change in the pressure. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do t

[Pw_forum] very high pressure in scf

On Thu, May 26, 2011 at 10:13 AM, Sanjeev Gupta wrote: > ??? tstress = .true. > ??? ecutwfc = 20, > ??? ecutrho=200, Did you check these cutoff values? ---------- Duy Le PhD Student Department of Physics University of Central Florida. "Men d

[Pw_forum] Running parallel in some example of 2 cup is wrong?

le, it is obvious that if you have only one k-point, you can not distribute it to 2 different pools. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > the example 03 can b

[Pw_forum] Minor problem in tests and cptests scripts for QE 4.3

On Wed, May 25, 2011 at 11:59 AM, Paolo Giannozzi wrote: > > On May 25, 2011, at 17:56 , Duy Le wrote: > >> But it is weird. QE does not take TMP_DIR or PSEUDO_DIR > > it uses ESPRESSO_PSEUDO and ESPRESSO_TMPDIR, if > defined and not overridden by input variables > Righ

[Pw_forum] Minor problem in tests and cptests scripts for QE 4.3

t;getenv". One such machine I known is IBM BG. > But it is weird. QE does not take TMP_DIR or PSEUDO_DIR ---------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > PS: post from t

[Pw_forum] box size in example03

be important what the size of the box is. No, it is not. It is a calculation of bunch of molecules. By changing box size, you change the interaction between those molecules. Eventually, those interactions are almost negligible, you'll get isolated molecules. > ------------

[Pw_forum] Error message from scf calculation

energy. You can compare the cohesive energy with experimental or other theoretical data. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, May 20, 2011 at 5:02 PM, Duy

[Pw_forum] Error message from scf calculation

I believe that you have asked us about the calculation for an isolated atom sometimes ago. It was about C. You should have done the same approach. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand

[Pw_forum] Negative phonon frequency

Did you optimize WELL the structure of SrFeO? -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, May 11, 2011 at 5:48 AM, mayank gupta wrote: > Hi Dear User's >

[Pw_forum] grid of spacing k-vectors

If you can not find the equivalent mesh for a specific spacing, you just need to list all special k-points with their weight. And yes, you can always generate anything you want. A small, simple code will help you to do the job. -- Duy Le PhD Student

[Pw_forum] vdW functional not implemented for spin polarized runs

ple fix, because we were afraid that people would use it as a > black-box for spin-polarized calculations, not knowing that there is no > spin-polarized vdW-DF" > > hope this helps to clarify the situation. > > stefano Thank you Stefano and Thonhauser Timo for the clarification.

[Pw_forum] vdW functional not implemented for spin polarized runs

-- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli wrote: > the vdW energy depends on the local polarizability of the

[Pw_forum] vdW functional not implemented for spin polarized runs

-- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli wrote: > Dear ?WANG Wei > ? the vdw-DF functional form is not

[Pw_forum] TDDFT approach for periodic system

If you do a little homework (such as googling keyword TD-DFPT), you'll find this link http://qe-forge.org/projects/tddfpt/ I have not read it carefully but I guess it contains some useful information. -- Duy Le PhD Student Department of Physics

[Pw_forum] Fortan compiler cannot create executables

So you simply don't have a fortran compiler installed properly. Need to get one first before compiling QE -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sun, Apr 17, 201

[Pw_forum] Fortan compiler cannot create executables

Rename or make an sanple link i686-pc-linux-gnu-g95 to g95 and try. QE looks for g95 file, you don't have it. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sun, Apr 17,

[Pw_forum] Fortan compiler cannot create executables

Technology > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things"

[Pw_forum] total energy

Maybe I am too picky. You should NOT start a new email when replying any message in the forum. Followers can not understand what you are trying to say. Just hit reply and do NOT delete relevant body message. Thank you. -- Duy Le PhD Student

[Pw_forum] Regarding accuracy in total energy

error, I don't think we can get that accuracy. BTW, you need also to set all convergence categories to 1.0D-10 at least. > however ... why do you need more than 10 digits ? Perhaps to calculate Lamb Shift :) > ---------- Duy Le PhD Student Departmen

[Pw_forum] Calculation of DOS at the Fermi energy

Did you call pp.x or dos.x? -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sat, Apr 9, 2011 at 11:05 AM, r s wrote: > Dear all, > i want to calculate density o

[Pw_forum] Generating ultra soft pseudopotential

-- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Apr 5, 2011 at 5:42 PM, Tram Bui wrote: > Dear Folks, > I'm trying to build an input file for generating the Cs > pseudopotential. when I

[Pw_forum] Shift of Energy

eally really appreciate your help. > Yours > P Shok > -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > Dear All, > let me clarify a little point. > T

[Pw_forum] Type of pseudo potential using input_dft

. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things"

[Pw_forum] XYZ for K-Points set

You can use xcrysden to find their coordinates. Or you can also use condensed matter text book. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Mar 22, 2011 a

[Pw_forum] smearing

ed/discussed/proved? Thanks! > Should be in the original paper about this method, by Bl?chl et al 1994 ---------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things"

[Pw_forum] number of bands and degenerate states in supercell

The logic is simple: #bands = #electrons/2+#unoccupied_bands If you increase the size of unit cell, #atoms increase as well, so do #electrons However, you will have something called band folding because the BZ shrinks. -- Duy Le PhD Student

[Pw_forum] graphene's band gap

? > Thanks, > > ??? Eric. > ------ Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > On 03/09/2011 07:02 AM, Mehmet Topsakal wrote: > > Dear?Eric, > In addition,?if

[Pw_forum] calculation wouldn't run using espresso-4.2.1 but did run with espresso-4.1.3

for isolated C, you need to do spin polarized calculation with the usage of occupation card. See example 11 for details. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On

[Pw_forum] НА: Re: problem in MPI running of QE (16 processors)

You should make sure that the mpiexec is used correctly. Try one of these sameple in this link. http://hamilton.nuigalway.ie/teaching/AOS/NINE/mpi-first-examples.html -- Duy Le PhD Student Department of Physics University of Central Florida. &quo

[Pw_forum] problem in MPI running of QE (16 processors)

You can use: mpiexec --help or man mpiexec to see how to have correct command -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Mar 4, 2011 at 1:53 PM, Alexander G

[Pw_forum] Lattice constant for copper

Did you check your k-point sampling? -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, Mar 2, 2011 at 5:58 PM, Krukau, Aliaksandr wrote: > ? Dear QE users, >

[Pw_forum] about perovskite and AuCu3

It should be cubic perovskite. So Primitive vectors are: a 0 0 0 a 0 0 0 a and coordinates of atoms are: 0. 0. 0. (Au) 0.5 0.5 0. (Cu) 0.0 0.5 0.5 (Cu) 0.5 0.0 0.5 (Cu) -- Duy Le PhD Student Department of Physics University of Central Florida. &quo

[Pw_forum] A question on atomic magnetic moments

You should be able to fix magneticmoment of system at the desired value (say 6, 6.5, 7) to see which one give you the lowest energy. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do t

[Pw_forum] Energy calculation for single carbon atom

for isolated atom, you need to perform spin-polarized DFT, and also you need to fix occupation number by using Hund's rule(use occupations card). -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand

[Pw_forum] a question about MnSe

ost of the work is in DFT+U.. > > this should tell you something... Right. The DFT+U paper will tell you exactly why they used DFT+U but the regular DFT and also what are the expected results of using regular DFT ---------- Duy Le PhD Student Department

[Pw_forum] a question about MnSe

. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Jan 21, 2011 at 8:15 AM, mohnish pandey wrote: > Dear Duy, > ?? ? ? ? ? ? ? I have done Lowdin analysis for MnSe wurtzite and rocksalt > str

[Pw_forum] a question about MnSe

What are the magnetic moment of Mn you got? Are they expected values? -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Jan 21, 2011 at 6:54 AM, mohnish pandey wro

[Pw_forum] a question about MnSe

Did you check the k-mesh? Are 6 6 6 and 6 6 4 good for converged energy? -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, Jan 19, 2011 at 11:57 AM, mohnish pand

[Pw_forum] installation problem in Quantum espresso

Look weird, you have no fortran compiler. Check the $PATH to see if it is correct. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, Jan 5, 2011 at 9:42 AM, Paolo

[Pw_forum] Bulk Modulus Calculation

exersice1 is about optimizing lattice parameter, equation of states (that includes bulk modulus) ---------- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Jan 4, 2011 at 5:06 PM, Tr

[Pw_forum] atomic positions

I believe that you can find detailed description here http://www.quantum-espresso.org/input-syntax/INPUT_PW.html -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sat, J

[Pw_forum] Bulk Modulus calculation

-- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, Dec 29, 2010 at 6:16 PM, Tram Bui wrote: > Dear All, > ??? Hope everyone is having a great Holiday. would you please help me out > with this, I'm looking for t

[Pw_forum] Details on "third order derivatives not implemented with GGA" error

FYI. There is NO truncation on the mailing list, we got all what you sent. You gmail did it. Click Show Quote Text for full email. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do t

[Pw_forum] GDIS

GDIS is a visualization software. Koa, you need to learn which formats GDIS supports. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sun, Oct 31, 2010 at 4:50 PM,

[Pw_forum] Brillouin Zone for my supercell

I doubt that QE has. Try Xcrysden. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Thu, Oct 28, 2010 at 1:22 PM, Elie Moujaes wrote: > Dear All, > > I am worki

[Pw_forum] Nscf calculation problem

More cores may help :) -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, Oct 20, 2010 at 6:51 AM, Paolo Giannozzi wrote: > wumindt2 wrote: > > > Is there

[Pw_forum] k_point for sheet in bands calculation

link about Summer school at Santa Barbara (2009). Download the exercise of week 1, day 1. Details and example of a band structure calculation can be found in this exercise. ---------- Duy Le PhD Student Department of Physics University of Central Florida.

[Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?

Why do you need a +0.5 pp? Can you make pp with semicore for regular Cu? -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sat, Oct 16, 2010 at 9:17 AM, sonu kumar &

[Pw_forum] Pw_forum Digest, Vol 40, Issue 20

e & Engineering > trambui at u.boisestate.edu ------ Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things"

[Pw_forum] no. of nbnd

As the PW.html said, just count number of electrons then divide it by 2, then add 20% of that number. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sat, Sep 18, 2010 a

[Pw_forum] cu/semiconducting system

. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Aug 27, 2010 at 3:29 PM, chengyu yang wrote: > Dear all, > ? If I have a copper/carbon nanotube system,

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