[QE-users] What Is Estimated SCF Accuracy

early not the trivial difference between these two quantities. Thanks in advance, Ben Comer Georgia Tech ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.qu

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

e complex cases (magnetic systems, lda+u, ...) > it is modified in the same spirit. > > stefano > > On 26/09/19 16:51, Ben Comer wrote: >> Hello, >> >> I'm trying to understand what exactly estimated SCF accuracy is. Does >> anyone know where I can find a f

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

Ben Comer mailto:bcom...@gatech.edu>> wrote: Hello, I'm trying to understand what exactly estimated SCF accuracy is. Does anyone know where I can find a formal definition of what it is and how it is being calculated? The structure of the output file implies that it is related to the Har

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

actor and a factor of 1/2. On 9/27/19 2:28 AM, Paolo Giannozzi wrote: The code is correct. Eq.A7 likely assumes that rho(G)=\int rho(r) exp(-iGr)dr, instead of the more usual definition rho(G)=(1/Omega) \int rho(r) exp(-iGr)dr Paolo On Thu, Sep 26, 2019 at 11:53 PM Ben Comer mailto

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

delta(G,G') where in the last term the integral is done over the unit cell because we are looking for a "per cell" quantity. best regards stefano On 27/09/19 21:04, Ben Comer wrote: I figured the code had to be correct, and are equations A.6 and A.7 equivalent? It's n

[QE-users] Increasing NSX Problems?

stion is: will this have any adverse effects on the rest of the code (i.e. slowdown, seg faults, ect...) Thanks, Ben Comer ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espress

[QE-users] ERROR(FoX), Cannot open file

configure" step. However, when I do this I get a warning saying that the flag was not recognized and I continue to get the error after compilation. Is there any new fix for this issue? Thanks, Ben Comer Georgia Tech ___ Quantum ESPRESSO is sup

Re: [QE-users] ERROR(FoX), Cannot open file

de Delugas wrote: > Dear Ben Comer. > The flag is not valid any more. In fact It was not a fix just a > configure option to select the old file format rather than the new one. > > The old format is no longer supported, that is why the option is not > recognized by the configure an

Re: [QE-users] ERROR(FoX), Cannot open file

Paolo Giannozzi wrote: Try the development version, that no longer assumes that all files are readable by all processors. Paolo On Mon, Nov 4, 2019 at 5:22 PM Ben Comer mailto:bcom...@gatech.edu>> wrote: Pietro, I am running quantum espresso with 56 cores across 2 nodes (28 cores per node) when

Re: [QE-users] ERROR(FoX), Cannot open file

h file FoX fails Paolo On Tue, Nov 5, 2019 at 10:21 PM Ben Comer mailto:bcom...@gatech.edu>> wrote: Thanks for the help, Paolo, to confirm, the development version is the "develop" branch of the repo below? Compiling this code also yields the same error. I presume that

Re: [QE-users] ERROR(FoX), Cannot open file

Paolo, I discovered that the file in question was the `-machinefile` argument I was passing into `mpirun`. This was being generated and stored in the non-shared /tmp file system. This is certainly not an error with QE. Thank you for your patience. On 11/6/19 11:10 AM, Ben Comer wrote: Paolo

[QE-users] SCF Preconditioning?

Hello, Does Espresso allow the user to choose different SCF pre-conditioners for different system types (i.e. kerker preconditioner?) If not does Espresso use a certain pre-conditioner by default? Thanks, Ben Comer Georgia Tech ___ Quantum ESPRESSO

[QE-users] Counting Basis Functions

might be related to this are below. my best guess is that that it is the PW column below, and thus 1677 basis functions are used for this calculation. Also, if you have any information on how the number of basis functions to be used is decided I'd love to hear it. Thanks, Ben Comer Georgi

Re: [QE-users] Counting Basis Functions

Thanks for this! I'm not familiar with how this translates into basis functions. How many total basis functions does this result in, and how would I calculate the number? is it just 499x199x55 = 5,461,555? On 2/19/20 12:16 PM, Stefano de Gironcoli wrote: On 19/02/20 17:58, Ben Comer

[QE-users] GIPAW Segmentation Fault

fault occurred Image  PC    Routine Line    Source gipaw.x    00C40604  Unknown Unknown  Unknown libpthread-2.12.s  00328DE0F7E0  Unknown Unknown  Unknown libmkl_avx2.so 2AAAB7DA5CA3  mkl_blas_avx2_zdo Unknown  Unknown Thanks, Ben Comer Georgia

Re: [QE-users] GIPAW Segmentation Fault

Can you tell us your compiler and MKL version? can you add DFLAGS+=-Dzdotc=zdotc_wrapper to the QE make.inc and recompile both (QE and GIPAW)? Best wishes,     Davide On 08/06/2018 03:19 PM, Ben Comer wrote: Hello, I've been trying to do g factor calculations in GIPAW working for a few d

Re: [QE-users] GIPAW Segmentation Fault

f the crashes, when using the intel compiler. Best wishes,     Davide On 08/08/2018 06:08 PM, Ben Comer wrote: Davide, I am using the intel 17.0 compiler with mkl 11.3. Adding the suggested line to the bottom of my make.inc file did not change the error unfortunately. I've included a dr