[QE-users] SCF energy tolerance of GGA+U for Er2O3
HiI used revpbe to optimize Er2O3 primitive cell. Everything is OK. Now, I need DFT+U for DOS and Band. SCF energy fluctuate as follows:=estimated scf accuracy < 39.48681516 Ry estimated scf accuracy < 62.66497979 Ry estimated scf accuracy < 63.09572639 Ry estimated scf accuracy < 65.51102942 Ry estimated scf accuracy < 38.91981596 Ry estimated scf accuracy < 39.16118677 Ry estimated scf accuracy < 65.24746072 Ry estimated scf accuracy < 81.25768469 Ry estimated scf accuracy < 83.63928837 Ry estimated scf accuracy < 78.22312608 Ry estimated scf accuracy < 70.08066621 Ry estimated scf accuracy < 66.42158960 Ry estimated scf accuracy < 55.83405116 Ry estimated scf accuracy < 54.30262362 Ry estimated scf accuracy < 31.70735190 Ry estimated scf accuracy < 35.65134657 Ry estimated scf accuracy < 38.08212833 Ry estimated scf accuracy < 37.82156916 Ry estimated scf accuracy < 8.30484867 Ry estimated scf accuracy < 17.05143657 Ry estimated scf accuracy < 16.85399058 Ry estimated scf accuracy < 17.27497482 Ry estimated scf accuracy < 7.37306474 Ry estimated scf accuracy < 7.95583285 Ry estimated scf accuracy < 8.03418270 Ry estimated scf accuracy < 15.08314663 Ry estimated scf accuracy < 14.83297715 Ry estimated scf accuracy < 48.43672832 Ry estimated scf accuracy < 52.44897671 Ry estimated scf accuracy < 12.74671487 Ry estimated scf accuracy < 40.31811669 Ry estimated scf accuracy < 19.32262516 Ry estimated scf accuracy < 27.27358109 Ry estimated scf accuracy < 345.44964154 Ry estimated scf accuracy < 123.36609528 Ry estimated scf accuracy < 119.14228290 Ry estimated scf accuracy < 116.83678045 Ry estimated scf accuracy < 117.74401387 Ry estimated scf accuracy < 181.29702486 Ry estimated scf accuracy < 180.04206377 Ry estimated scf accuracy < 151.90818606 Ry estimated scf accuracy < 141.35828132 Ry estimated scf accuracy < 168.85573261 Ry estimated scf accuracy < 135.56334254 Ry estimated scf accuracy < 79.93385392 Ry estimated scf accuracy < 85.33637732 Ry estimated scf accuracy < 95.64968100 Ry estimated scf accuracy < 55.79689175 Ry estimated scf accuracy < 55.26482299 Ry estimated scf accuracy < 54.58782920 Ry estimated scf accuracy < 135.62051557 Ry estimated scf accuracy < 138.39169551 Ry estimated scf accuracy < 166.62307406 Ry estimated scf accuracy < 132.82418933 Ry estimated scf accuracy < 148.82628809 Ry estimated scf accuracy < 114.39893792 Ry estimated scf accuracy < 48.32881238 Ry estimated scf accuracy < 262.66993710 Ry estimated scf accuracy < 176.68031395 Ry estimated scf accuracy < 187.83180834 Ry estimated scf accuracy < 267.53233975 Ry estimated scf accuracy < 265.56657262 Ry estimated scf accuracy < 70.58100989 Ry estimated scf accuracy < 74.04771777 Ry estimated scf accuracy < 72.79391958 Ry estimated scf accuracy < 54.58647026 Ry estimated scf accuracy < 63.99394382 Ry estimated scf accuracy < 53.24009783 Ry estimated scf accuracy < 51.00617518 Ry estimated scf accuracy < 44.50595942 Ry estimated scf accuracy < 38.49013470 Ry estimated scf accuracy < 55.18210929 Ry estimated scf accuracy < 56.64217959 Ry estimated scf accuracy < 56.29693753 Ry estimated scf accuracy < 70.43212315 Ry estimated scf accuracy < 66.94323095 Ry estimated scf accuracy < 63.21746180 Ry estimated scf accuracy < 64.75245613 Ry estimated scf accuracy < 65.45080268 Ry estimated scf accuracy < 62.81184523 Ry estimated scf accuracy < 64.90143507 Ry estimated scf accuracy < 71.61145717 Ry estimated scf accuracy < 64.67931817 Ry estimated scf accuracy < 71.57778462 Ry estimated scf accuracy < 67.13110887 Ry estimated scf accuracy < 68.64481698 Ry estimated scf accuracy < 77.40931903 Ry estimated scf accuracy < 74.95430924 Ry estimated scf accuracy < 71.25096191 Ry estimated scf accuracy < 99.82470246 Ry estimated scf accuracy < 95.68431196 Ry estimated scf
[QE-users] ELPA 2018
Hi,1- Is there any help/manual for linking elpa 2018 with QE6.3?2- Is it possible to link them without GPU? I see that the make command search about cuda libraries. Thanks ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Calculating the Effective Mass of Silicon
Dear All, I have been trying to calculate the effective mass of silicon from the curvature of LUMO of the silicon band structure along the Gamma - X direction. From the curvature, the effective mass is calculated by taking its inverse and multiplying it with the square of hbar. I have tried to include the data from the bandx.out.gnu file and converting the appropriate units to SI by using the conversion factors as given in the bandx.out file. I have not been able to calculate the effective mass correctly. Kindly help me with this calculation. Thanks and Regards Chitta Sai Pavan Senior Undergraduate Electrical Engineering IIT Gandhinagar ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] read ions position from previous runs
One can use restart_mode='restart' together with startingpot='atomic' and startingwfc='atomic+random'... This will trick the code to use the positions but starting with the standard starting potential and wave functions. But be careful: the code also reads in other variables such as electric field or similar... Give it a try :) Thomas Zitat von Paolo Giannozzi : There is a variable "ion_positions" that could be used for the purpose you mention, but this is not currently implemented Paolo On Sat, Dec 15, 2018 at 10:05 PM Shenli Zhang wrote: Dear QE users, I'm wondering if there is a way to just import atom's positions from a previous run without rewriting the charge density and wavefunction information at the same time? Thank you so much! -- Shenli Zhang Graduate Student of Materials Science University of California, Davis ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Fwd: Error in routine d_matrix_so running projwfc.x with SOC
Thank you for reporting this. It was a rather funny bug due to the way character variables are read by FoX (with the old format there was no such problem). There is a workaround available in the development version. You may also try the attached patch that hopefully fixes the bug for good. Paolo On Thu, Dec 13, 2018 at 9:52 AM Davide Sangalli wrote: > Dear pw users, > I recently tried to run projwfc.x on three systems with SOC and > systematically run into the following error: > > > %% > Error in routine d_matrix_so (7): > D_S (j=1/2) for this symmetry operation is not unitary > > > %% > > I reproduced the error onto three different systems: > MoS2, bulk iron, FeRh > with both the last git revision ( commit > 3e920635bff849e891bb3fcec99acc096c3bdcf6) > and qe-6.2.1 > > I had a look to the value of "capel" in the subroutine > "PP/src/d_matrix_so.f90" > for the case of MoS2 (inputs attached). > > In the loop over symmetries, "capel" becomes 2 for the symmetry number 9, > since > ZDOTU(2, d12_con(1,m), 1, dyj12(1,n,isym), 1) > is identically zero for all n and m. > > Kind regards, > D. > > > > > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 diffs Description: Binary data ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] read ions position from previous runs
There is a variable "ion_positions" that could be used for the purpose you mention, but this is not currently implemented Paolo On Sat, Dec 15, 2018 at 10:05 PM Shenli Zhang wrote: > Dear QE users, > > I'm wondering if there is a way to just import atom's positions from a > previous run without rewriting the charge density and wavefunction > information at the same time? > > Thank you so much! > -- > Shenli Zhang > > Graduate Student of Materials Science > University of California, Davis > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
