[QE-users] Bug in GPU acceleration of QE7.0

Dear QE developers Recently, I run the pw.x with GPU acceleration of QE7.0. And I run the pw.x with Serial version, my gpu is NVIDIA A100. I found that Total Wall time is much larger than Total CPU time as follows: PWSCF: 4d 2h16m CPU 5d 9h56m WALL In addition, I found that

Re: [QE-users] Compiling quantum espresso 7.0 with oneapi

espresso 7.0 with oneapi Which OneAPI version? The usual piece of advice applies: try to figure out whether a newer (or older) compiler version fixes the problem. Just noticed that the 2022.1 version of OneAPI is out. Paolo On Thu, Dec 23, 2021 at 10:45 AM LEUNG Clarence mailto:liangxy...@hotmail.com&g

[QE-users] Compiling quantum espresso 7.0 with oneapi

Dear QE users and developers, Recently, I compile the newest QE7.0 and QE6.8 with oneapi. However, error occur as follows: iteration # 1 ecut=75.00 Ry beta= 0.10 Davidson diagonalization with overlap forrtl: severe (174): SIGSEGV, segmentation fault occurred Image

[QE-users] Temperature dependent Fermi level

Dear QE users and developers, Recently, I calculate Fermi level and Work function by QE. I wonder the work function we obtained is at ground state? it is possible consider temperature effect and temperature correction? It is very appreciated that you can give me some suggestions. Thanks! Best

Re: [QE-users] relax does not converge

check SSSP). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of LEUNG Clarence Sent:

[QE-users] relax does not converge

Dear QE users, The vc-relax of unitcell of LiFePO4 with 28 atoms is converged. Then, I build 2*2 supercell of LiFePO4 with 112 atoms and do vc-relax with the same computational setting. It does not converge with very large estimated scf accuracy and Total force (more than 10 thousands). I

[QE-users] Local Density of state

Dear QE users, I find that QE can calculat the Local density of state in pp.x Input File Description with plot_num = 3 ahd 10. However, I don’t know how to plot the LDOS and I can not find the example. Could you give me some suggestion or example? In addition, what is the difference between

Re: [QE-users] Compiling QE6.8 with OneAPI

;devxlib" library that the latest QE versions download from the network has been inadvertently overwritten with a faulty one. Now Everything should work as usual. Paolo On Thu, Oct 28, 2021 at 10:56 AM LEUNG Clarence mailto:liangxy...@hotmail.com>> wrote: Dear QE users, I found that Version

Re: [QE-users] Compiling QE6.8 with OneAPI

Dear QE users, I found that Version 6.7 is okay. Just QE6.8 have this problem. Best regards, LIANG Xiongyi Hong Kong Quantum AI lab The University of Hong Kong From: LEUNG Clarence<mailto:liangxy...@hotmail.com> Sent: Thursday, October 28, 2021 4:24 PM To: users@lists.quantum-espres

[QE-users] Compiling QE6.8 with OneAPI

Dear QE users, When compiling QE6.8 with OneAPI, an error appears as ---^ test_memcpy_async.f90(1218): error #6285: There is no matching specific subroutine for this generic subroutine call. [DEV_MEMCPY_D2H_ASYNC] call dev_memcpy_d2h_async(A_hst2__sp_c1d, A_dev2__sp_c1d,stream)

Re: [QE-users] error in pw.x

Many thanks. From: Paolo Giannozzi<mailto:p.gianno...@gmail.com> Sent: Wednesday, September 15, 2021 3:18 AM To: Quantum ESPRESSO users Forum<mailto:users@lists.quantum-espresso.org> Subject: Re: [QE-users] error in pw.x On Tue, Sep 14, 2021 at 12:09 PM LEUNG Clarence ma

[QE-users] error in pw.x

Dear QE users, There is an error in pw.x as Error in routine fft_type_set (6): there are processes with no planes. Use pencil decomposition (-pd .true.) my input file is a two layer graphite with 100 atoms calculation='vc-relax', prefix='gp', etot_conv_thr = 3.5D-7 ,

[QE-users] QE6.6 installation

Dear QE users, There is an error when I ./configure, checking build system type... x86_64-pc-linux-gnu checking ARCH... x86_64 checking setting AR... ... ar checking setting ARFLAGS... ... ruv checking for gfortran... gfortran checking whether the Fortran compiler works... yes checking for

[QE-users] MD in pw.x

Dear QE users, I want to try a MD simulation in pw.x (Born­ Oppenheimer) for a 2d material. And I have learned from a QE tutorial video (https://www.youtube.com/watch?v=jhhi7xbq3Jc). However, I found that my calculation can not converge after 100 iterations, the estimated scf accuracy is

[QE-users] Relax can not converge

Dear QE users, When I relax the adsorption of gas molecules on transition metal atom doped carbon nitride, I found that only W atom can not converge (the error is the “Total force” was more than hundreds and ‘Error in routine cdiaghg (475): S matrix not positive definite’.) Is it because of

Re: [QE-users] HSE band structure QE6.3

ultiple runs. HTH Giuseppe Quoting LEUNG Clarence : > Dear Users and developers, > > Recently, I want to calculate the HSE band structure of 2D Mxene. > However, my model contains 62 atoms, and it requires 1000GB RAM, > which is much larger than our server. (Our server is two no

[QE-users] HSE band structure QE6.3

Dear Users and developers, Recently, I want to calculate the HSE band structure of 2D Mxene. However, my model contains 62 atoms, and it requires 1000GB RAM, which is much larger than our server. (Our server is two nodes, 128 cores, 512Gb RAM). And my input file is as follows:

Re: [QE-users] ph.x calculation with DPT+U

) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of LEUNG Clarence Sent: Friday, October 23, 2020 3:33:02 PM To: Quantum Espresso users Forum Subject: Re: [QE-users] ph.x calculation with DPT+U Dear Lurii, Have you r

Re: [QE-users] ph.x calculation with DPT+U

r STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of LEUNG Clarence Sent: Saturday, October 17, 2020 8:53:18 AM To: users@lists.quantum-espresso.org Subject:

Re: [QE-users] ph.x calculation with DPT+U

1 69 34 881 http://people.epfl.ch/265334 From: users on behalf of LEUNG Clarence Sent: Saturday, October 17, 2020 8:53:18 AM To: users@lists.quantum-espresso.org Subject: [QE-users] ph.x calculation with DPT+U Dear QEusers, Recently, I do ph.x calculation wit

[QE-users] ph.x calculation with DPT+U

Dear QEusers, Recently, I do ph.x calculation with DPT+U in QE6.6. However, it is very very slow. The output file running for four days as follows: Atomic wfc used for the projector on the Hubbard manifold are NOT orthogonalized Calculating the dnsbare matrix... Calculating

Re: [QE-users] Error in ph.x

-espresso.org Subject: Re: [QE-users] Error in ph.x You can compile qe 6.6 in exactly the same way as 6.3. If someone else did it for you ask him/her for help. kind regards On 10/13/20 5:43 AM, LEUNG Clarence wrote: > I also have mpiifor: > > which mpiifort >

Re: [QE-users] Error in ph.x

I also have mpiifor: which mpiifort /opt/intel/compilers_and_libraries_2017.1.132/linux/mpi/intel64/bin/mpiifort Thanks! Best regards, LIANG Xiongyi Postdoctoral Fellow City University of Hong Kong From: LEUNG Clarence<mailto:liangxy...@hotmail.com> Sent: 2020年10月13日 11:29 To: Quantum ES

Re: [QE-users] Error in ph.x

, Clarence From: Lorenzo Paulatto<mailto:paul...@gmail.com> Sent: 2020年10月13日 1:00 To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: Re: [QE-users] Error in ph.x use qe6.5 or 6.6 regards On 10/12/20 6:52 PM, LEUNG Clarence wrote: > The Versi

Re: [QE-users] Error in ph.x

The Version of QE I used is QE630. Thanks. Original message From: LEUNG Clarence Date: 13/10/2020 00:50 (GMT+08:00) To: users@lists.quantum-espresso.org Subject: [QE-users] Error in ph.x Dear QEuser, Recently, I come across a problem in runing ph.x as follow

[QE-users] Error in ph.x

Dear QEuser, Recently, I come across a problem in runing ph.x as follow: %% Error in routine phq_readin (1): The phonon code with LDA+U is not yet available

Re: [QE-users] two U values for the same element in a system

erent values for Hubbard_U. If you don't know which values to use, keep in mind that the hp.x code of the QE distribution, allows you to compute them, through linear response. Best regards, Matteo Il giorno mer 23 set 2020 alle ore 03:50 LEUNG Clarence mailto:liangxy...@hotmail.com>> ha scri

[QE-users] two U values for the same element in a system

Dear QE users, Recently, I want to study the electronic properties of Prussian blue, NaFe[Fe(CN)6]. It is noted that there are two kind of Fe atom (Fe1 high spin state and Fe2 low spin state). How can I set two different U value for Fe1 and Fe2? Many thanks. Best regards, LIANG Xiongyi

[QE-users] Error in installation of QE6.0

Dear QE Users, There is an error in installation of QE6.0. I followed the instruction ./configure make all However, pw.x and ph.x are not executable as follows, [cid:5ddb493d-9fe3-45a3-b974-006320dd8c8b] For version QE6.3, I use the same command. ./configure make all It is

[QE-users] QE for KGEC

Dear QE users, I noted that Quantum Espresso 5.1.2, 5.2.1, 5.4.0, 6.0 or 6.1 are supported KGEC code. IS the QE6.3 supported the KGEC code. Many thanks. Clarence City University of Hong Kong ___ Quantum ESPRESSO is supported by MaX

[QE-users] Error in difference charge density

Dear QE users, I am using pp.x in QE6.4 to calculate the DCD by DCD = C(ldh-gp) - C (ldh) -C (gp) . However the pp.x will stop without any error as follows: Program POST-PROC v.6.3 starts on 22Sep2019 at 14:54:26 This program is part of the open-source Quantum ESPRESSO suite for

[QE-users] error in Electron localization function and charge density minus superposition of atomic densities

Dear QE Users, I want to calculate the elf and Difference charge density by pp.x in QE6.3. PAW was used. The problem is no 3D xsf file generate after pp calculation. The output is Calling punch_plot, plot_num = 8 Message from routine do_elf: elf + US not fully implemented

[QE-users] Can not converge for W element

Dear QE users, Currently, I calculate W doped phosphorene by QE 6.4. However It can not converge. For the first scf calculation, the estimated scf accuracy even increase to 18638.35724803 Ry. iteration # 66 ecut=50.00 Ry beta= 0.70 Davidson diagonalization with overlap

[QE-users] Raman spectra in ph.x

Dear QE users, I have calculated the Raman spectra by ph.x and get the Raman intensities as follows, IR activities are in (D/A)^2/amu units Raman activities are in A^4/amu units multiply Raman by 0.01 for Clausius-Mossotti correction # mode [cm-1][THz] IR

[QE-users] Electric Fields Calculation doesn't converge

Dear QE users, Recently, I want to calculate Raman spectra by ph.x. However, the Electric Fields Calculation doesn't converge in 100 step. The input file as follows , tr2_ph = 1.0d-16 , ldisp = .true. , lraman = .true. , fildyn = '2-3.dyn' , fildrho = '2-3.drho' , epsil=.false.,

[QE-users] The phonon code with US-PP and raman or elop not yet available

Dear QE users, Recently, I want to calculate Raman spectra by ph.x, but the error that I faced with is "The phonon code with US-PP and raman or elop not yet available". Therefore, I want to use NC pseudo potential in scf calculation. However, I can not find the NC pseudo potential (element C

[QE-users] Save time in Running ph.x

Dear QE users, Recently, I use ph.x to calculate Complete phonon dispersion, and it took a long time. My system consists of 23 atoms and ( 6, 6, 1) uniform grid of q-points. I noted that ph.x may take advantage of MPI parallelization on images, plane waves (PW) and on kpoints (“pools”).

[QE-users] 回复: scf not converge in neb.x caluculation

if the total energy difference between the converged final and initial images was (almost) constant by using K_POINTS {gamma}. If this was true, then I would calculate the whole path by using gamma_only tricks, which should also provide better convergence for the system. HTH Giuseppe LEUNG Clarence ha

[QE-users] scf not converge in neb.x caluculation

Dear QE users, I want to calculate the mobility of metal atom on surface bu neb.x. However, the image 9 is very difficult to converge. Could you please give me some advice. The input file as follows: Thanks. LIANG XIongyi City University of Hong Kong BEGIN BEGIN_PATH_INPUT restart_mode

[QE-users] error in recover in ph.x

Dear QE users, When I recover a phonon calculation, it stops with an error Atomic displacements: There are 216 irreducible representations Representation 1 1 modes -A Not done in this run Representation 2 1 modes -A Not done in this run Representation

[QE-users] 答复: PDOS for isolated gas molecule

主题: Re: [QE-users] PDOS for isolated gas molecule On Thu, Feb 14, 2019 at 9:18 AM LEUNG Clarence mailto:liangxy...@hotmail.com>> wrote: When I calculate the PDOS for isolated gas molecule by projwfc.x , it stop with an error : Error in routine blk2cyc_zredist (1): nb les

[QE-users] PDOS for isolated gas molecule

Dear QE users, When I calculate the PDOS for isolated gas molecule by projwfc.x , it stop with an error : Calling pprojwave Problem Sizes natomwfc =2 nbnd = 24 nkstot = 128 npwx = 6346 nkb =4

[QE-users] Scalar Relativistic v.s. fully relativistic pseudopotential

Dear QE users, When I choosing the psedopetential, it is noted that there are two pseudopotentials, Scalar Relativistic v.s. fully relativistic pseudopotential, what is the main difference？ For example, for Ni, Pseudopotential type: USPP Element: Ni Functional: PBE Suggested minimum

[QE-users] Question on CPMD

Dear QE users, From CPMD, we can getEKINC ETOT ENTHAL ECONS and ECONT of the system. Which one is the total energy of the system? ETOT? or Ekinc + Etot ? or Etot - Ekinc ? Thanks. LIANG Xiongyi City University of Hong Kong ___ users mailing

[QE-users] 答复: error in cp.x

temperature CPMD from a ground state obtained by using pw.x. Remember also that, AFAIK, cppp.x is currently not usable for QE 6.3. You should write your own tool to analyze trajectories, as the prefix.pos output is written in a.u., too. HTH Giuseppe LEUNG Clarence ha scritto: > Dear QE Users, >

[QE-users] error in cp.x

Dear QE Users, When I use the cp.x to perform the thermal stability with dt = 1 fs, an error occur: %% Error in routine ortho (1): ortho went bananas

[QE-users] Negative Frequency in Phonon calculation

Dear QE users, I use Ph.x to calculate the ZPE and frequency of adsorbed N2 molecules on surface, except the gas the surface is fixed. But the results show that some negative frequency in fixed atom, why? The result and input file is shown below: Mode symmetry, C_1 (1) point group:

[QE-users] The Total energy gradually increase in CPMD

Dear QE users, I used CPMD to study the thermal stability of a 2d materials in 300K. However, the structure didn't change, the total energy gradually increase all the time as the figure shown. [cid:ff9380c0-a598-42f9-90d3-2440a271745a] input file: calculation='cp' , etot_conv_thr = 3.5D-6

[QE-users] unknown error in ph.x of QE630

Dear QE users, When I use ph.x to calculate the vibrational frequency, I was faced with unknown error. It seem to be stop and stay at this step for few days. I am sure that ph.x is running and the output file is: Parallel version (MPI), running on 112 processors MPI processes

[QE-users] 答复: 答复: 答复: DFT+U can not converge

estimated scf accuracy< 0.0045 Ry estimated scf accuracy< 0.0044 Ry estimated scf accuracy< 0.0044 Ry estimated scf accuracy< 0.0043 Ry estimated scf accuracy< 0.0044 Ry Best regards, LIANG Xion

[QE-users] 答复: 答复: DFT+U can not converge

exactly how it has to be done in this case (H or OH saturation? surface reconstruction?). If you are lucky, you may find something in literature... Best Giuseppe LEUNG Clarence ha scritto: > Dear Giuseppe, > > Thanks for your suggest. > > My structure is (3 1 0) surface of Co3(PO4)2 w

[QE-users] 答复: DFT+U can not converge

atoms when scf ends. If the structure is meaningful and not wrong (and this may not be the case) in a few steps you should recover an acceptably smooth convergence. HTH Giuseppe LEUNG Clarence ha scritto: > Dear QEusers, > > When I use QE6.3 to perform DFT+U to relax a slab, it is very &g

[QE-users] DFT+U can not converge

Dear QEusers, When I use QE6.3 to perform DFT+U to relax a slab, it is very difficult to converge and even can not converge (more than 300 scf steps). Thanks for your suggestion in advances. The input file is: calculation='relax', nstep = 200 , wf_collect = .true. , etot_conv_thr =

[QE-users] 答复: Huge RAM required for HSE calculation

is still too large, try disk_io = 'high' in namelist Hope that helps, Alex Durie PhD Student Open University United Kingdom Date: Wed, 12 Dec 2018 08:48:08 + From: LEUNG Clarence To: Quantum Espresso users Forum Subject: [QE-users] ??: Huge RAM required for HSE calculation Message-ID

[QE-users] 答复: 答复: Huge RAM required for HSE calculation

Quoting LEUNG Clarence : > Dear federico, > > The error message is > > error: Exceeded job memory limit > error: Step 5242.0 exceeded memory limit (130943908 > 12800), > being killed > > If reduce the number of Kpoint, the calculated Band structure will >

[QE-users] 答复: Huge RAM required for HSE calculation

try to reduce the number of kpoints to see if u reproduce the REM error. Start with a small kpoint mesh and try to increase it gradually until reaching convergence, I would say. HTH With the best federico On Wed, Dec 12, 2018 at 9:35 AM LEUNG Clarence mailto:liangxy...@hotmail.com>> wrote

[QE-users] Huge RAM required for HSE calculation

Dear QE users, Recently, I want to calculate the band structure by HSE method. However, the calculation will stop because huge RAM require. From the output file we know that: Estimated static dynamical RAM per process > 8.46 GB Estimated max dynamical RAM per process >

[QE-users] 答复: Unit of conv_thr

:57 AM LEUNG Clarence mailto:liangxy...@hotmail.com> wrote: Dear QE users, What is the unit of Convergence threshold for selfconsistency (conv_thr = 1d-06)? eV? Ry? or arbitrary unit? Thanks. LIANG Xiongyi City University of Hong Kong ___ us

[QE-users] Unit of conv_thr

Dear QE users, What is the unit of Convergence threshold for selfconsistency (conv_thr = 1d-06)? eV? Ry? or arbitrary unit? Thanks. LIANG Xiongyi City University of Hong Kong ___ users mailing list users@lists.quantum-espresso.org

[QE-users] Relax with electric field cannot converge

Dear QE Users, When I relax my structure with electric field, it cannot converge in one bfgs steps. The estimated scf accuracy fluctuate up and down. between 0.005 and 0.038? estimated scf accuracy< 0.00535597 Ry estimated scf accuracy< 0.03831434 Ry estimated

[QE-users] Generate trajectory file from MD in PW.x

Dear QE users, I have performed a MD simulation in pw.x based on the example. How can I generate trajectory file, such as the xsf file from result? Thanks, LIANG Xiongyi City University of Hong Kong ___ users mailing list

[QE-users] Electric field in PW.in

Dear QE users, We want optimize our configuration in infinite electric filed (about -1 V/Ang to 1 V/Ang). The input file is attached. However, error we faced is Error in routine iosys (1): Berry Phase/electric fields only for insulators! Thanks for your suggestion. LIANG Xiongyi

[QE-users] 答复: 答复: DFT-D3 in QE6.3

) Version=6 is Grimme-D3M (BJ damping) Paolo On Thu, Nov 8, 2018 at 1:35 PM Paolo Giannozzi mailto:p.gianno...@gmail.com>> wrote: At a quick glance, dftd3_version=6 should do the job. No warranty. Paolo On Tue, Nov 6, 2018 at 2:52 PM LEUNG Clarence mailto:liangxy...@hotmail.com>> wrote

[QE-users] 答复: DFT-D3 in QE6.3

in the dft-d3/ subdirectory. Paolo Il mar 6 nov 2018 14:01 LEUNG Clarence mailto:liangxy...@hotmail.com>> ha scritto: Dear UE users, Could you please tell me the reference of DFT-D3 in QE6.3? Thanks. LIANG Xiongyi PhD candidate CItyu ___ users m

[QE-users] DFT-D3 in QE6.3

Dear UE users, Could you please tell me the reference of DFT-D3 in QE6.3? Thanks. LIANG Xiongyi PhD candidate CItyu ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] QE 5.3 for DFT-D3

Dear QE users, Is the DFT-D3 is implemented in QE 5.3 version? And how to use? Thanks. Clarence City University of Hong Kong ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] 答复: 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x

polarization in cp.x On Fri, Jun 1, 2018 at 8:05 AM, LEUNG Clarence mailto:liangxy...@hotmail.com>> wrote: The wavefunction in cp.x is at 300K or at 0K? Also OK (but not exactly on the ground state): the electron dynamics in CP is fictitious, it is not a real dynamics. Can we use the p

[QE-users] 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x

-users] 答复: 答复: Magnetic moment and Spin polarization in cp.x On Fri, Jun 1, 2018 at 5:07 AM, LEUNG Clarence mailto:liangxy...@hotmail.com>> wrote: If I perform 300 K MD simulation in pw.x, the wavefunction is at 300 K or just at 0K? 0K Can we add more K-point in MD simulation in pw.x i

[QE-users] 答复: 答复: Magnetic moment and Spin polarization in cp.x

in the latter case (BOMD only, CG diaginalization, ...), but I cannot provide further information because I've never used it. Flick through CPV/examples/example08 for details Best Giuseppe Quoting LEUNG Clarence : > Dear Giuseppe, > > > Is occupations set to 'smearing' , in the cp.x as

[QE-users] 答复: Magnetic moment and Spin polarization in cp.x

in cp.x Dear Clarence You can't exactly "calculate" them, as you usually do in pw.x by starting from an initial guess. But you can fix the spin polarization of the system nspin=2, tot_magnetization=2.0, HTH Giuseppe Quoting LEUNG Clarence : > Dear QE users, > >

[QE-users] Magnetic moment and Spin polarization in cp.x

Dear QE users, Can we calculate Magnetic moment and Spin polarization in cp.x ? Thank you very much. Clarence CIty University of Hong Kong ___ users mailing list users@lists.quantum-espresso.org

[QE-users] Error when running ph.x

Dear QE users, There is a error when running Ph.x Representation 190 1 modes -A Not done in this run Representation 191 1 modes -A Not done in this run Representation 192 1 modes -A Not done in this run Representation 193 1 modes -A To be

[QE-users] CPMD simulation at given pressure and temperature

Dear QE users, I want to use the cp.x to simulate the gas molecules desorb from surface at given temperature and pressure. I set the temperature at 300 by ion_dynamics='verlet', ion_temperature='nose', tempw=300, this is ok. But when I set the pressure, it will stop with any error.

[QE-users] Starting Charge

Dear QE users, Is the "starting_charge" implemented in the QE 5.3 ? Thanks. Clarence City University of Hong Kong ___ users mailing list

[QE-users] Error in ph.x

Dear QE users, I meet an unexpected error in ph.x Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.879E-05 8.897E-05 PHONON : 1d 11h27m CPU1d 13h41m WALL Representation #196 mode # 196 Self-consistent Calculation

[QE-users] Error in ph.x

Dear QE users, I meet an unexpected error in ph.x Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.879E-05 8.897E-05 PHONON : 1d 11h27m CPU1d 13h41m WALL Representation #196 mode # 196 Self-consistent Calculation

[Pw_forum] How to calculate the entropy by QE

Dear QE user, Can we get the entropy from QE? And How to calculate the entropy by QE？ Thanks, Clarence Department of Materials Science and Engineering City University of Hong Kong ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] 答复: Problem in ph.x (Wrong classes for C_3v)

ph.x (Wrong classes for C_3v) Dear Liang Maybe the problem comes from the crystal structure of your system. Could you also send the input of your scf calculation? Pietro Il 30 ago 2017 7:51 AM, LEUNG Clarence <liangxy...@hotmail.com> ha scritto: Dear QE users, I want to use QE to calculate

[Pw_forum] Problem in ph.x (Wrong classes for C_3v)

Dear QE users, I want to use QE to calculate photon dispersion by ph.x, but I face with a problem: Error in routine divide_class (1): Wrong classes for C_3v and my ph.x input file outdir='/home/MS70/Clarence/cubr/phonon', verbosity='low', prefix = 'unit' ,

[Pw_forum] How can I get the vacuum level with HSE functional

Dear QE users, I have used QE to calculate the Fermi level and vacuum level of a semiconductor. Now I use the same method to calculate the vacuum level with HSE functional. (pw.x > pp.x > average.x) However, a error emerges when pp.x. output: Program POST-PROC v.5.3.0 (svn rev.

[Pw_forum] 答复: Problem in turbo code

ry of Theory and Simulation of Materials (THEOS) CH-1015 Lausanne, Switzerland From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of LEUNG Clarence <liangxy...@hotmail.com> Sent: Thursday, August 17, 2017 10:29 AM To: PWSCF Foru

[Pw_forum] 答复: Problem in turbo code

ne, Switzerland From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of LEUNG Clarence <liangxy...@hotmail.com> Sent: Wednesday, August 16, 2017 2:24 PM To: pw_forum@pwscf.org Subject: [Pw_forum] Problem in turbo code Dear QE users, Now, I use t

[Pw_forum] Problem in turbo code

Dear QE users, Now, I use turbo_lanczos.x to calculate the absorption coefficient. However, I found that Only non-polarized systems are allowed. My system has odd electron, so I can not use non-polarized calculation (nspin = 1, occupations = fixed ) What should I do? And How can I get

[Pw_forum] 答复: How to get absorption coefficient

Simulation of Materials (THEOS) CH-1015 Lausanne, Switzerland From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of LEUNG Clarence <liangxy...@hotmail.com> Sent: Tuesday, August 1, 2017 8:34 AM To: PWSCF Forum Subject: [Pw_forum] 答

[Pw_forum] 答复: How to get absorption coefficient

+41 21 69 34 881 http://people.epfl.ch/265334 From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of LEUNG Clarence <liangxy...@hotmail.com> Sent: Monday, July 31, 2017 4:27 PM To: pw_forum@pwscf.org Subject: [Pw_forum] How to ge

[Pw_forum] How to get absorption coefficient

Dear QE users, Now, I use the turbo_lanczos.x and turbo_spectrum to get the absorption spectrum. I can get a plot_chi.dat file, as follow: #Chi is reported as CHI_(i)_(j) \hbar \omega (Ry) Re(chi) (e^2*a_0^2/Ry) Im(chi) (e^2*a_0^2/Ry) # S(E) satisfies the sum rule chi_1_1=

[Pw_forum] 答复: Problem on HSE bandgap caluculation

band-gap may be due to appearance of surface states in band-gap region. - Original Message - From: "LEUNG Clarence" <liangxy...@hotmail.com> To: "pw forum" <pw_forum@pwscf.org> Sent: Thursday, June 15, 2017 1:55:03 PM Subject: [Pw_forum] Problem on HSE bandgap

[Pw_forum] Problem on HSE bandgap caluculation

Dear All, Now, I want to use HSE functional to calculate the band structure of monolayer arsenic, but the band gap is much smaller than previous report (2eV). I have try to change some parameters. But the results are not good. EXX= 0.25, ecutwfc=30, gap=1.15eV, EXX=0.35, ecutwfc=30,

[Pw_forum] 答复: problem in HSE band structure calculation

S), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Fri, 2 Jun 2017, LEUNG Clarence wrote: > > Dear all, > > I use the HSE function to calculate the band structure of my system. However, > I found that the band gap is much smaller than that

[Pw_forum] problem in HSE band structure calculation

Dear all, I use the HSE function to calculate the band structure of my system. However, I found that the band gap is much smaller than that of other researchers(about 2eV obtained from vasp). I also calculated the PBE band gap, which agrees well with previous reports. I also attached my scf

[Pw_forum] 答复: 答复: How to get band structure with hse correction in pwscf?

7 收件人: PWSCF Forum 主题: Re: [Pw_forum] 答复: How to get band structure with hse correction in pwscf? Yes, it is, if you want to use many k-points. Best Giuseppe On Friday, May 12, 2017 09:18:08 AM LEUNG Clarence wrote: > Dear Giuseppe, > > > Thank you very much for your kindly sugge

[Pw_forum] 答复: How to get band structure with hse correction in pwscf?

iday, May 12, 2017 04:42:37 AM LEUNG Clarence wrote: > Dear QE users, > > > HSE doesn't allow nscf calculations. > > How to get band structure with hse correction in pwscf? > > > Many thanks. > > > Clarence > > City University of Hong Kong *

[Pw_forum] How to get band structure with hse correction in pwscf?

Dear QE users, HSE doesn't allow nscf calculations. How to get band structure with hse correction in pwscf? Many thanks. Clarence City University of Hong Kong ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Ph.x cannot convergence in 100 step

Dear All, I want to use ph.x to calculate the ZPE of my system. But ph.x can not reach convergence. My system has about 100 atom. and I use 'nat_todo' to choose the subset of atoms to be used in the linear response calculation. This is my input file of SCF and Ph.x etot_conv_thr =

[Pw_forum] Gibbs Free energy

Dear All， Now, I want to calculate the thermal properties of my system, such as free energy, E_internal,F_vibration, Specific heat (C_v), Entropy and so on. My step is: scf calculation, phonon calculation, q2r.x, matdyn.x, at last I use the fqha.x program. However, from fqha.x, I just can

[Pw_forum] band structure calculation with HSE hybrid functional

Dear QE users, I want to calculated the band structure of my system with HSE hybrid functional. As far as I know, we should run scf with HSE first, and then run the bands.x, because the HSE is not implemented in nscf. I am not sure that the K-point setting in scf file. How to generate the K-mesh

[Pw_forum] Problem in surface relaxation of (1 1 2)

Dear QE users, When I relax the surface of Co2P (1 1 2), it can not converge. Before I relax the surface, I have vc-relax the Co2P unitcell and then cleave surface into (112). In my calculation, the bottom two layer is fixed. The following is my input file: calculation='relax',

Re: [Pw_forum] Documentation on atomic velocities

Dear Luis, Do you use the cpmd of cp.x or the md in pw.x? Thanks. Clarence City university of Hong Kong Original message From: luisen Date: 21/03/2017 20:42 (GMT+08:00) To: pw_forum@pwscf.org Subject: [Pw_forum] Documentation on atomic

[Pw_forum] How to choose the sample_bias in STM simulation?

Dear QE users, Now I want to use QE to get the STM simulation in a kind of 2D materials surface. How to choose the sample bias in STM simulation? following is my pp.x input file prefix='4-4', sample_bias = -0.0735d0 , plot_num= 5 , / nfile = 1 , weight(1)=1.0 , iflag=3 ,

[Pw_forum] Error in Ph.x for calculation Raman spectrum

Dear QE users, As far as I know, when using ph.x to calculate raman spectrum. We should use fixed occupation and LDA in scf, right? However a error occur (charge is wrong, smearing is needed ) when I use fixed occupation in scf calculation because of my system is odd electrons. what should

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