[Pw_forum] FFT parallel bug with GCC+MPICH2 under Windows

, Msys2, etc). Could any people suggest me how to avoid / solve this probem? Thank you very much in advance, Best Regards, -- GAO Zhe, Dr., Senior Research Engineer, Gypsum Activity R - Asia, Saint-Gobain Research Shanghai Co., Ltd., No. 55, Wenjing-road, Minhang-district, Shanghai, China, Tel: +86

Re: [Pw_forum] Crystal space group

Hi, Paolo, Thank you very much. I really did not notice this change in versions. Best Regards, -- GAO Zhe, Dr., Research Engineer, Gypsum Activity R - Asia, Saint-Gobain Research Shanghai Co., Ltd., No. 55, Wenjing-road, Minhang-district, Shanghai, China, Tel: +86-21-5475-7251 At 2016-12-23

Re: [Pw_forum] Crystal space group

Hi, Paliwal, You may use the small tool - spacegroup - in ELK package to convert space group number to ibrav=0 + CELL_PARAMETERS set. Or, you could also choose the small code - cif2cell - to complete the space group number to the format PWscf uses. Kind Regards, -- GAO Zhe, Dr., Research

Re: [Pw_forum] Cannot allocate FFT (Trouble-shooting)

lel executable files. Several computations has been done under Windows, it proved that the modified code is able to provide similar speed and the same results as running under Unix/Linux. Please do not hesitate to let me know if one wants to test the Windows - parallel version QE 5.4.0. Best Regar

Re: [Pw_forum] How to solve the "wrong ngm" error in allocate_fft() that shows up only in parallel mode?

(5.4.0 under cygwin 32-bit and 4.6.2 under mingw 32-bit) had been tested, the same problem remained. 32-bit MPICH2-1.4.1p1 was used for all parallel compiling. Would you like to share your idea with me for solving the allocate_fft error? Thank you very much, Best Regards, -- GAO Zhe, Dr

[Pw_forum] Cannot allocate FFT

thanks. Best Regards, -- GAO Zhe, Dr., Research Engineer, Gypsum Activity R - Asia, Saint-Gobain Research Shanghai Co., Ltd., No. 55, Wenjing-road, Minhang-district, Shanghai, China, Tel: +86-21-5475-7251 ___ Pw_forum mailing list Pw_forum@pwscf.org http

Re: [Pw_forum] Error in routine check_tempdir

dir cannot be opened',1) Best Regards, -- GAO Zhe, Dr., Research Engineer, Gypsum Activity R - Asia, Saint-Gobain Research Shanghai Co., Ltd., No. 55, Wenjing-road, Minhang-district, Shanghai, China, Tel: +86-21-5475-7251 At 2016-08-10 15:07:19, "Paolo Giannozzi" <p.gianno...@

[Pw_forum] Error in routine check_tempdir

= 3 %% Error in routine check_tempdir (1): tmp_dir cannot be opened %% stopping ... STOP 1 -- GAO Zhe, Dr., Research Engineer, Gypsum Activity R - Asia,

[Pw_forum] Is the results of structural relaxiation by pwscf accurate?

should be obtained from the converged computational parameters. Otherwise, there is no code being able to provide "reliable" structure. -- GAO Zhe, Dr., Research Engineer, Quartz, Saint-Gobain Research (Shanghai), No. 55, Wenjing-road, Minhang-district, Shanghai, China At 2013-04-3

[Pw_forum] Not convergence of the scf in phonon calculation

First of all, please make sure that the model you computed has been fully relaxed. Then, while the model was big, the lower alpha_mix(1), default as 0.7, may be helpful for the SCF convergence during ph.x process. -- GAO Zhe, Dr., Research Engineer, Quartz, Saint-Gobain Research (Shanghai

[Pw_forum] nscf calculation error

The output file has given the error info as follow: 24 Error in routine card_occupations (1): 25 Missing occupations, end of file reached You may simply add " occupations = ' tetrahedra ' " in the namelist for NSCF calculation. -- GAO Zhe, Dr., Research Engineer, Qua

[Pw_forum] pdos files connot bw generated by projwfc.x

Dear ??: I am not sure whether I guess correctly. But according to my memory, the PDOS calculations requires symmetry analyze. Thus, I recommend you to set lsym=.t., and use projwfc.x running your input. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National Univer

[Pw_forum] Density of states

position (although Fermi level given by PWscf is LUMO for semiconductor or insulator). BTW, in PWscf, nscf calculation also provides Fermi energy, which usually is slightly different with that from scf calculation and displayed by setting verbosity='high' in namelist. -- GAO Zhe CMC Lab

[Pw_forum] W full relativistic pseudopotential

is_coulomb="F" has_so="T" has_wfc="F" has_gipaw="F" paw_as_gipaw="F" core_correction="T" functional="PBE" -- GAO Zhe CMC Lab, Materials Science &

[Pw_forum] 110-direction Vs 110-point calculation

dispersion at converged q-mesh and only draw Gamma->X out is better choice. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-08-14 21:18:39,"Satyananda Chab" wrote: Dear Users, I am trying to calculate the ful

[Pw_forum] phonon calculation

(the threshold can be defined by yourself). -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-08-12 12:47:12,"Abolore Musari" wrote: >Dear sir. >Sir l just want to ask how do l know the proper nq1 nq2 nq3 to use in &g

[Pw_forum] piezoelectric constant

Dear Alex: I think you can try Berry Phase implemented in the program pw.x. Reference: David Vanderbilt, Berry-phase theory of proper piezoelectric response, J. Phys. Chem. Solids, 61 (2000), 147 -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, S

[Pw_forum] optical properties

For your purpose, I think QE + Yambo will help you a lot~ -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-08-05 19:38:46,"Sohail Ahmad" wrote: | Dear All I am using QE 4.2.1 I would like to know that can we use Q

[Pw_forum] Input error?

The possibilities I guessed: 1, Do you have authority to access that directory? 2, Do you have enough HDD space for the wavefunction file? 3, How about cleaning the directory /home/.../exec/ and re-running the task? -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul Nati

[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

By the way, do you want to calculate the FCC structure (diamond structure)? If so, your model/structure is definitely wrong~ For FCC, the primitive cell contains two atoms, one at (0,0,0), another at (1/4,1/4,1/4), and the cell vectors should be as you used. -- GAO Zhe CMC Lab, Materials

[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

If there is no model/structure problem, then you can try to set diagonalization='cg' in namelist, although this method will decrease the calculation speed due to the poor parallel performance. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, S

[Pw_forum] help

That means the parameter or format for the card K_POINTS {automatic} is wrong in your Si.band.in. Please provide your input file, no person can point out the exact error due to the lack of information. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National Univer

[Pw_forum] Bad data for namelist object mixing_mode

how about writing it as: mixing_mode = 'local-TF' , ? -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-07-13 19:55:05,"Ramesh Kumar" wrote: Dear Users, When I run 'relax' calculation of TiO2 with v.4.3.1,

[Pw_forum] Calculation of Gibbs free energies

constants, only one point is not that reliable to find good aproach of IFCs. Actually, since vibrational free energy is defined with the term of hv, you can derectly obtain Fvib from your first step. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, S

[Pw_forum] Error #19 MoS2 ecutoff convergence test

Well, the error actually is very small, please check carefully next time, since this must only due to your own careless~ in , to define the number of band, we use the parameter "nbnd" instead of "nband".. -- GAO Zhe CMC Lab, Materials Science & Engineering De

[Pw_forum] Equation of state with PW.x

% shrinkage, can be found from EOS fitting result, where you can obtain the P-V curve. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-06-08 15:17:36,"David Furman" wrote: Hello dear users and developers, I'm try

[Pw_forum] error with open64 compilers

(only FFT) in AMCL. Of course, I have not tested every possibility, hope you can find better compiler and math-libraries combination in AMD platform. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-06-05 17:11:03,Arturo wrote:

[Pw_forum] Finite Temperature Schrödinger Equation.

nk one can directly use such a method into practicing and I am also afraid there r some problems in the equations. If you really wanna obtain some properties (ex. band info) from DFT, the semi-emperical AHC method or DFPT method may give you some help. -- GAO Zhe CMC Lab, Materials Science &am

[Pw_forum] The phonon frequency unit in matdyn.x v5.0

Thank you very much Prof. Giannozzi, I think I caught your idea. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-05-23 00:45:57,"Paolo Giannozzi" wrote: >On Tue, 2012-05-22 at 11:20 +0800, GAO Zhe wrote: >

[Pw_forum] The phonon frequency unit in matdyn.x v5.0 (sorry for the wrong Fig in last one)

Dear QE developer and users: I am so sorry that I attached the wrong Fig in last email~ This is the right comparason~ -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea -- next part -- An HTML attach

[Pw_forum] The phonon frequency unit in matdyn.x v5.0

3.28296.5359 155.3803 173.4207 173.4756 232.7133 232.7937 237.6018 280.0328 280.1047 283.2520 0.02 0.00 0.00 6.16616.5649 13.0533 155.4117 173.2838 173.5031 232.4662 232.7895 237.6108 279.8124 280.0984 283.2260 -- GAO Zhe CMC Lab

[Pw_forum] Conversion from conventional to primitive cell

How about trying the spacegroup code in Exciting or ELK package? At 2012-05-04 21:31:48,"Peng Chen" wrote: Dear All, Is there any tools (free) to convert a conventional unit cell to a primitive cell? Recently, I tried to convert atom positions from a face centered orthorhombic unit cell

[Pw_forum] convergence NOT achieved after 100 iterations: stopping

can ignore such an effect. By the way, is it reasonable that only one H atom was absorped instead of diatom H2 molecule? -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-04-27 09:20:20,"Cao TF" wrote: Dear QE users Recently, I ha

[Pw_forum] bismuth fully relativistic pseudopotential needed

', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., nlcc=.true., new_core_ps=.true., rcore=1.4, tm=.true., / 6 6S 1 0 2 0 1.6 2.2 0 6S 1 0 0 0.2 1.6 2.2 0 6P 2 1 3 0 1.6 2.3 0 6P 2 1 0 0.2 1.6 2.3 0 5D 3 2 10 0 0.9 2 0 5D 3 2 0 2.5 0.9 2 0 -- GAO Zhe CMC Lab, Materials Science & Enginee

[Pw_forum] Any Norm-conserved PP database for Pwscf?

Oh, that is nice, thank you very much for providing this information. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-04-12 20:00:53,"Lorenzo Paulatto" wrote: >On Thu, 12 Apr 2012 10:40:50 +0200, GAO Zhe wro

[Pw_forum] Any Norm-conserved PP database for Pwscf?

/Research/psp_gga.html, provides norm-conserving pseudo-potential parameters for certain elements (a little big harder pp, so the cut-off around 100Ry is required). You can use opium code to generate UPF format pp based on the parameters. -- GAO Zhe CMC Lab, Materials Science & Enginee

[Pw_forum] help on convergence

remember the default one may be alat. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-04-08 21:08:47,"bamidele ibrahim" wrote: Dear all, I am working on TiO2 and running scf for this compound, i have not been able to get

[Pw_forum] How to plot the potential curve during pseudopotential generation?

The one you need may be in the name of ld1ps.wfc, you can draw it by gnuplot or xmgrace. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-04-04 18:58:36,"??" wrote: >Dear all, > >When I am usin

[Pw_forum] error two atoms overlap

aimed the same position. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-03-27 06:33:35,"mohamed makhyoun" wrote: | Dear All: By running the given input file for pw.x I get the error:

[Pw_forum] Problem with QE4.0.3

an old version of ifort or mkl. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-03-25 21:44:20,"Ajit Vallabhaneni" wrote: >Dear users, > > I am trying to install QE V4.0.3 for some purpose

[Pw_forum] error in reading namelist system

Dear Gabriele: I am afraid it has to be if one wanted to calculate electron-phonon interactions, although la2F is not mentioned in INPUT_PW and PWgui. This parameter helps to form a la2F data file in outdir from SCF and will be used by ph.x once setting elph = .true. -- GAO Zhe CMC Lab

[Pw_forum] error in reading namelist system

How about adding a "," after la2F = .true. as: ... la2F = .true. , / -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-03-22 23:17:54,"Elie M" wrote: There is nothing wrong with the pseudo_dir or outdir

[Pw_forum] LDA+U or GGA+U?

that, if I setted lda_plus_u = .true. and used GGA pseudo-potential, may I say I am using GGA+U method? Since when I tried in that way, I saw the output is as: LDA+U calculation, Hubbard_lmax = 2 atomic species L Hubbard U Hubbard alpha Any suggestion is welcome. Thanks. -- GAO Zhe CMC Lab

[Pw_forum] Eyvaz Isaev

I am so sad to hear such a bad news. Without Prof. Isaev's kind help, I might not overcome the difficulty in calculations by PWscf and write my papers. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-03-02 15:44:11,&q

[Pw_forum] Error in using bands_FS.x to get Fermi surface,

he more ditailed process is in example 08. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-03-02 11:08:12,"Chan-Woo Lee" wrote: Dear QE developers and users, I am trying to get Fermi surface using kvecs_FS.x an

[Pw_forum] POPULATION OF CHARGE

in the output of projwfc.x, Lowdin Charge -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-02-23 20:06:56,"bhabya sahoo" wrote: can espresso give the population of charge in in each orbital?

[Pw_forum] LATTICE PARAMETER FOR InAs/GaAs QUANTUM DOT

You can find structure information here: http://rruff.geo.arizona.edu/AMS/amcsd.php -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-02-21 01:51:10,"michael onyeaju" wrote: Dear Q.E User I am currently working on

[Pw_forum] How we can give Temperature to equilibrium system (T=o)

You can obtain thermodynamics properties at finite temperature by calculating phonon (ph.x) and treating phonon through QHA method. If temperature was high, you may need an-harmonic calculation by d3.x -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National Univer

[Pw_forum] Calculation stopped at the beginning of ph.x process

rank 22: killed by signal 9 Why did this problem occurred? I ran the same input file in my own computer, with mpich2 1.4.1p1 and ifort 12. It worked well at least up to the "break point". Is this problem caused by the fortran compilor PGI 9.0? Looking forward to any suggestion. Thanks a lot.

[Pw_forum] The iotk error occurrd in ph.x

Dear Axel, thank you very much. I will try ifort+mpich2 in my own directory, hoping it works and the newest ifort 12 can work in Fedora 7. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-02-08 22:12:02,"Axel Kohlmeye

[Pw_forum] The iotk error occurrd in ph.x

? -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120208/37513e5d/attachment.htm

[Pw_forum] query on e-ph tutorial

This problem happens during diagonalize the matrix. At least there are two methods to solve this problem: Firstly, changing the diagonalization method to CG, which requires to modify the PH code; secondly, increasing empty bands by "nbnd" parameter in the input file of pw.x. -- G

[Pw_forum] help regarding fqha.x

You can use the QHA module in QE, which gives you more detailed result. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-01-28 22:11:54,"bramha pandey" wrote: Good evening to all QE users I wante

[Pw_forum] problen to run q2r.x code.

q2r.x by the input: zasr = 'simple' , fildyn = 'dyn.G' , flfrc = 'fc' , / I do not guarantee such a method can help you to achieve meaningful result -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-01-27 00:22:08,&qu

[Pw_forum] Which subroutine is related to the atomic displacement in DFPT

Do you mean the displacement modes in DFPT, as: Atomic displacements: "There are", i3, "irreducible representations" May the code mode_group.f90 be able to give you some idea~ -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National

[Pw_forum] Can ph.x use 'cg' diagonalization?

Prof. GIannozzi, thank you very much. It is really helpful to me. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-01-07 17:11:01,"Paolo Giannozzi" wrote: > >On Jan 7, 2012, at 2:35 , GAO Zhe wrote: > &

[Pw_forum] Can ph.x use 'cg' diagonalization?

no matter which diag method I used in scf calculation, only Davidson algorithm is used in ph.x. Is it possible to use conjugate gradient in ph.x ? Thanks a lot. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea -- next

[Pw_forum] Does QE support the old MPICH and gfortran?

e mpi version and install ifort. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/edaca07c/attachment.htm

[Pw_forum] software to draw phonon spectra for windows

Cygwin + gnuplot is a good choice~ Or, you can use the OriginLab or QtiPlot demo version. At 2011-12-14 04:10:04,"Liwei Geng" wrote: Dear all, Could anyone please suggest me some free software to draw phonon spectra under windows XP systems? Great thanks! Best regards, Liwei

[Pw_forum] How to achieve the convergence of Ecutrho?

variable ). P.S.: Therefore, I think such question is not the one of sci. & tech. rather than your thinking method. This may be the reason that no person reply such a post in emuch. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea

[Pw_forum] PlotPhon Examples

*.fc is generated from dynamics matrics by q2r.x. The script in examples just organizes several programs, matdyn.x, k_for_bands.x, bands_to_gnuplot.x and E_min_max.x, working one by one with certain data exchanging. Through pw.x and ph.x, you can just obtain dynamics matrics. -- GAO Zhe CMC

[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure

Yes, that is my mistake. The denominator should be (|a| |b|). Furthermore, I just wanted to say A as the angle between vector a and b~~~ Definitely, in rhombohedral structure, alpha = beta = gamma~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-17 18:15:17,"Gabriele Scla

[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure

. . The angle between two vectors can be calculated by: cosA = a (*) b / |a (*) b|, where a and b are basis vectors, (*) represents the dot product. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-16 20:14:38,"yedu kondalu" wrote: Dear users, I did the optimization for

[Pw_forum] problem about pp.x: namelist plot not found or invalid

Thank you very much for your patient. since the bash script was a little bit complex, the careless and low level error occurred. Next time, I will check my input more carefully. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-15 19:50:18,"Guido Fratesi" wrote: >No, the

[Pw_forum] problem about pp.x: namelist plot not found or invalid

I am sorry, this is my mistake, but I thing the order of filepp(i) and weight(i) could be another problem. At 2011-11-15 19:44:40,"Guido Fratesi" wrote: >Dear Gao Zhe, >"filpp" should be "filepp", at least. >Guido > >Il 11/15/2011 12:29 PM, GAO Z

[Pw_forum] problem about pp.x: namelist plot not found or invalid

Oh, I am sorry to bother~ I have found the problem. This problem occurred when filepp(i) have not been written together, i.e.: filepp(1) filepp(2) filepp(max) weight(1) weight(2) weight(max) is the only right way to create the input file. At 2011-11-15 19:29:46,"GAO Zhe&qu

[Pw_forum] problem about pp.x: namelist plot not found or invalid

, e2(2) = 2.0, e2(3) = 0.0, x0(1) = 0.0, x0(2) = 0.0, x0(3) = 0.0, nx = 45 , ny = 45 , / -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea

[Pw_forum] k-path for phonon

In my opinion, having chosen the k-path by xcrysden, you can modify the k-path file in QE/PlotPhon/Include, then the full k-path can be generated by QE/PlotPhon/bin/k_for_bands.x -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-03 18:58:16,"?ric Germaneau" wrote: Dear a

[Pw_forum] Raman spectra calculatio using QE

If you are using K_POINTS gamma in scf but still wanna use ph.x for further calculaiton, why not try changing K_POINTS gamma to: K_POINTS 1 0.0 0.0 0.0 Or, you can using phcg.x as the follower of K_POINTS gamma case. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-27 04:36:00

[Pw_forum] Partial phonon DOS

You can just use QHA in QE after IFCs calculated, then ph-pdos will be obtained directly. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-24 14:23:18,"jayashree.pan at jncasr.ac.in" wrote: Hi, I am a new Quantum Espresso user. I am doing phonon calculation and I also w

[Pw_forum] compilation QHA code

an for QHA, since gfortran does not support un-integer as step-length in loop. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-11 18:50:47,"bhabya sahoo" wrote: when i compile QHA the error gives gfortan -O3 -c tetra.f make: gfortan: Command not found make: ***

[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?

mentioned about calculating IFC through nk1*nk2, 2-dimensional MP grid. Therefore, I am wondering that, if I calculate IFC in 2D, does QHA work on this 2D-IFC? -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea ? 2011-10-10 14:30:52?"Paolo Giannozzi" ??? > >On Oct 10, 2011,

[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?

that the phonon dispersion of graphite is stable. I think I may use too small cut-off and k-points due to my poor performance of laptop~ I will try it, again, for a better relaxation and result. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-11 01:05:44,"?ric Germaneau"

[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?

whether there are some methods, for example, improving the graphite model, can deal with this problem and calculate vibrational free energy of graphite. Or, whether it is possible that we canneglect the vibration including z-direction and only consider vibration in xy-plane. -- GAO Zhe CMC Lab

[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?

of graphite at specified temperature? Any suggestion will be welcome. Thanks. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111009/62e49347/attachment.htm

[Pw_forum] problems with pp.x for parallel processing

In my opinion, the easiest way to solve this problem is to add wf_collect=.t. in nscf calculation "input" file, then use pp.x output without parallelism. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-08 02:09:04,"Natalia Pavlenko" wrote: >I tried two

[Pw_forum] Can we obtain anharmonic vibration energy from s3.x?

matrics to form IFC and anharmonic-phDOS. Moreover, if we can obtain IFC and phDOS for anharmonic case, is it possible to calculate Fvib from them? Thanks. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.i

[Pw_forum] CuO bulk Error during compilation

Since you defined there are 2 types of elements, but in ATOMIC_POSITIONS, you defined 3 kinds, i.e., Cu1, Cu2 and O1. You have at least 2 choices. 1, remove the number behind elements' symble and combined Cu1 and Cu2 as one element, Cu; 2, change the parameter ntyp from 2 to 3. -- GAO Zhe CMC

[Pw_forum] installing input file builder: gdis-0.99

To Jinghui: I haven't tried GDIS. But, I still think you can start the software through terminate, then some error may display if it doesn't work. To Eric: Now, the lastest version is 0.99, you can download from: https://df.arcs.org.au/ARCS/worldview/GDIS/ -- GAO Zhe CMC Lab, MSE, SNU, Seoul

[Pw_forum] Error running dos.x

Why not trywf_collect = .true. anddisk_io = 'default' in pw.x ? At least, when I calculatednscf afterscf, it does not work if disk_io = 'low'. The similar thing may occur indos.x case. Good luck. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-29 04:01:43,"Zhiting Tian&qu

[Pw_forum] problem about ibrav no.

I do not know whether your structure was right or not unless you provide the data base of MoSi. However, you can determine the strcutre by CELL_PARAMETER and ATOMIC_POSITIONS, which can be obtained by the utility, spacegroup, in ELK/Exciting code according ICSD. -- GAO Zhe CMC Lab, MSE, SNU

[Pw_forum] mpif90 compiler that uses ifort

IBIN:$PATH and $LD_LIBRARY_PATH=$MPILIB:$LD_LIBRARY_PATH. When compiling QE v4.3.2, only ./configure was needed, then ifort and mpif90 would be chosen automaticly (if compiled before, "make clean" first) Hope this method can work in your case. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea

[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS

Even though I cannot give you any suggestion to generate a better NCPP for Ru, you can try to convert a fhi NCPP to UPF by upftools/fhi2upf.x. Here: http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html#Ru3, you can find both of the fhi file and parameters. -- GAO Zhe CMC Lab, MSE

[Pw_forum] Does VCA method give positive formation energy?

was negative ( about-10kJ/mol ). Therefore, I want to know why VCA method gives positive formation energy. Is it reasonable? If it should be like this, then can we believe the phonon result from VCA as reliable one? Any suggestion will be welcomed. Thanks. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea

[Pw_forum] elastic constants

In my opinion, the methods, to find elastic constants for both of CsCl-structure and NaCl-structure, should be same principlely, because of the cubic lattice. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-18 23:09:27,"bhabya sahoo" wrote: can any one suggest me h

[Pw_forum] from check_atoms : error #

Definitely, this error means that No.1 and No.2 atoms were at same or very close position. You'd better check your ATOMIC_POSITIONS instead of changing ibrav. Without your "input" file, I cannot tell any thing detailed. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-1

[Pw_forum] SCF errror with the converted pseudopotential

Therefore, you have to use the examples at atomic_doc/***_library, too. The problem of fhi-ncpp converting, may be solved only by Abinit or FHI98 developers, because of the lack of basic information in pp files. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-14 19:25:54,lucking-pine

[Pw_forum] regarding structural optimization

x" case, we try to find zero both for force and stress instead of only for total energy. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-14 17:14:08,"kondaiah samudrala" wrote: Dear all, I am doing test calculations for orthorhombic layered compounds having van d

[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?

At least, there are three methods to avoid the effect of last calculation. restart_mode = 'from_scratch' or change prefix or rm -rf $TempDIR/* -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-08 13:41:38,WF wrote: Hello everyone, Recently I make a small bash script to run

[Pw_forum] Pseudopotential for Terbium in upf file

You can try to generate Tb's UPF PP by ld1.x, or transfer from CASTEP's PP file to UPF by usp2upf, which can be downloaded from http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-08 05:14:53,"Chengyang Li" wrote: &

[Pw_forum] All electron calculation

Wien2k. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-08 00:45:45,"Tram Bui" wrote: Dear Everyone, I'm trying to run a quick all electron calculation for Cs. where I have the input file(cs.in) as below: title='Cs', zed=55.0, iswitch=1, dft='PBE',

[Pw_forum] (no subject)

0.7498 0.7501 -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-07 20:22:30,"Winfred Mulwa" wrote: Dear all I have tried doing a vc-relax on the attached TiO2 rutile supercell, the calculations stop after a few minutes without giving any error.

[Pw_forum] about PWscf PP generation

Of course, since the element Xe already has 5s2 and 5p2~ you can change parameter "config" like: '[Xe] 5d1 6s1.5 6p0.5' -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-04 20:37:09,"Robin H" wrote: Hello everyone, I used revisedPBE to generate PWscf PP of La ato

[Pw_forum] Can not find minimum free energy by QHA

cannot obtain the right Free Energy vs Volume curve as a result of using Fvib alone. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-30 03:42:31,"Paolo Giannozzi" wrote: > >On Aug 22, 2011, at 4:36 , GAO Zhe wrote: > >> However, the free energy kept decreasing

[Pw_forum] phonon instability

e provide it as a "function", such as CASTEP. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-25 03:30:00,"Stefano Baroni" wrote: On Aug 24, 2011, at 8:21 PM, GAO Zhe wrote: As I know, frozen phonon method is not implemented in QE. ??? *ANY* code able to p

[Pw_forum] phonon instability

tml, even though it is from Abinit. After all, once we have DFPT, why do you wanna frozen-ph ? -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-25 02:06:10,"bhabya sahoo" wrote: i am doing the linear response calculation so how can i do frozen phonon calculation On Wed, Aug

[Pw_forum] partial band structure

You can obtain projected DOS by projwfc.x, more detail at the beginning of PP/projwfc.f90 -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-23 00:21:11,"bhabya sahoo" wrote: hallo i am doing calculation of band structure in DOS there is no option of getting partial density

[Pw_forum] usage of recover=.true.

If you are afraid of losing files, you can copy the corresponding files out as backup before restarting. I just tried restart DFPT once, about 2 months ago. I remember just recover = .t. was needed and everything was fine~ How about the error message in your new output file? -- GAO Zhe CMC Lab

[Pw_forum] usage of recover=.true.

If you specify the right outdir path and prefix name, then the restarted one will definitely begin from 106th mode, since 105 modes have been finished. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-22 22:06:49,"Elie Moujaes" wrote: Dear all, I am doing phonon ca

[Pw_forum] convergence of Phonon

I think you can try to reduce the alpha_mix(1), 0.7 by default, for a better convergency~ P.S.: This suggestion was original from by Prof. Isaev, and it works well in a lot of cases. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-09 15:24:17,"mayank gupta" wrote: >De

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