[QE-users] Error with cppp.x

Dear experts and users, I wanted to visualize the trajectory obtained from a vc-md calculation. Hence I have used cp.x first for sio2.cp.in file and later cppp.x for cp.in file. Although cp.x run was successful, I encountered the error 'Error reading namelist &inputpp' while using cppp.x . I sear

Re: [QE-users] Issues with vc-relax for a slab

Dear Chiara Cignarella, Yes, this has a vacuum of 20 Angstrom along the z direction. I will check by reducing the mixing_beta first and then check with mixing_mode/ mixing_ndim. Thank you! with regards Anupriya Nyayban Postdoc, IIT Madras On Fri, Jan 26, 2024 at 3:58 PM Anupriya Nyayban

Re: [QE-users] Issues with vc-relax for a slab

Energy error= 2.8E+00 Ry Energy error= 2.5E+00 Ry Energy error= 2.2E+00 Ry Energy error= 2.0E+00 Ry Energy error= 1.7E+00 Ry Energy error = 1.5E+00 Ry Please suggest how I can o

[QE-users] Issues with vc-relax for a slab

error= 2.2E+00 Ry Energy error= 2.0E+00 Ry Energy error= 1.7E+00 Ry Energy error= 1.5E+00 Ry Please suggest how I can overcome the issue and what may be the reason! Thank you! With regards Anupriya Nyayban IIT Madras,

Re: [QE-users] Confusion regarding the optimization of a tetragonal structure with pressure

Dear users and experts, I want to know whether the processes I have followed (as mentioned previously) are correct or not. Any comments will help me a lot! Thank you! ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its co

[QE-users] Confusion regarding the optimization of a tetragonal structure with pressure

(au^3) 25GPa 2680.36(au^3) 30GPa 2755.89(au^3) I am concerned about the observed increase in volume with increasing pressure. I would appreciate your help in identifying any mistakes I may have made in the steps outlined above. Thank you for your assistance. With Regards Dr. Anupriya

Re: [QE-users] Doubt regarding the phonon calculations of RbPbI3

, -0.000143, 0.00), respectively. May I consider these to be dynamically stable. Your valuable suggestions will help me to solve the problem. Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Quantum

Re: [QE-users] Doubt regarding the phonon calculations of RbPbI3

Dear Mehdi, I have used q grid of 4*2*1 for phonon calculation (followed steps as: pw.x, ph.x, q2r.x, matdyn.x). The file containing frequencies is attached here. Thank you! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar rbpbi3421.freq Description: Binary

Re: [QE-users] Doubt regarding the phonon calculations of RbPbI3

you! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar rbpbi3_phon_scf.in Description: Binary data ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https

[QE-users] Doubt regarding the phonon calculations of RbPbI3

0, ecutrho=600, kmesh=12*6*3); phonon calculation is performed with tr2_ph=1.0d-14 at Gamma point, frequencies are obtained by imposing acoustic sum rule at the Gamma point with asr=simple. Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics N

Re: [QE-users] Execution error for qe_gpu

Dear Paolo and other experts, Please suggest to me what type of calculations (how many atoms) would be a good choice for the system with GPU (nvidia GP100). I am considering mainly ABX3 types of structures. Thank you -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT

[QE-users] Execution error for qe_gpu

job to be terminated. The first process to do so was: Process name: [[51055,1],7] Exit code:127 Thank you -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Quantum ESPRESSO is supported by MaX (www.max

[QE-users] Execution error for qe_gpu

need your suggestion and guidance. Thank you -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org h

Re: [QE-users] PGI compiler for GPU based compiler.

Dear Giuseppe, I forgot to mention that the system has NVIDIA GP100 also. With regards Anupriya Nyayban Ph.D. Student National Institute of Technology Silchar, India On Wed, 23 Dec 2020 at 16:34, Anupriya Nyayban wrote: > Dear experts, > > We are trying to install the QE GPU

[QE-users] PGI compiler for GPU based compiler.

source one? Is there any other open source compiler which can do the same job? Thanking you in advance With regards Anupriya Nyayban ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org h

Re: [QE-users] Problem for testing k convergence

mentioned in the output file) whereas my desktop is of 16 GB RAM and an i7 processor. Is this the reason or anything I am missing? Please suggest... Thank you, With regards Anupriya Nyayban ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users

[QE-users] Problem for testing k convergence

. Please suggest me what could be the possible reason! ( I choose the key 'K_POINTS (automatic)' as ' $CUTOFF $CUTOFF $CUTOFF 1 1 1', where CUTOFF value varies from 3 to 7.) Any kind suggestions will be helpful for me. Thank you With regards Anupriya Nyayban Kmesh.eps Des