[QE-users] Some questions about applying external forces on atoms

is 9.826 Å*9.826 Å=96.55 d-20 m2,the pressure is 1 GPa,then the force is 0.9655nN,which changge to the atom unit is 1.172d-2a.u..I am not sure if this unit conversion is right. Any help would be appreciated. Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory

[QE-users] Difference between the two ultrasoft pseudopotentials file

000 2.000 0.00 Generation configuration: not available. 0.000e0 1.62964650308e-6 3.28714953875e-6 4.97298527560e-6 6.687638021610001e-6 8.43160036330e-6 1.02053733073e-5 1.20094664243e-5 Thank you! Best regards, -- LU Ha

[QE-users] computational efficiency with CPMD

, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman

[QE-users] how to save time when running cp.x

0 C 0 0 0 Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286___ users mailing list users@lists.quantum

[QE-users] How can read constant velocity from input file when restart_mode= 'restart'

during the progress ? Any help would be appreciated. Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286___ users

[QE-users] Apply constant velocity using cp.x

such as 200m/s along the y direction on the upper atoms through the whole progress using cp.x in Quantum Espresso 6.1. version . Any help would be appreciated. Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University

[QE-users] apply constant velocity on the atoms

0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 C 0 0 0 Thank you! Best regards, -- LU Hailin, Graduate Student State Key

[QE-users] apply constant velocity on the atoms

on the atoms through the whole progress using cp.x in Quantum Espresso 6.1. version . Any help would be appreciated. Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86

[QE-users] How to apply force to the atoms using cp.x

Any help would be appreciated. Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286___ users mailing list users@lis

[QE-users] ?????? problem with cppp version qe62

Dear Merlin M??heut, The cp.x has been aligned with pw.x in version 6.2 and performs I/O tasks by using the new xml format,however, cppp.x has been kept back to the older format . You can slove this issue by use the version 6.1. Best regards, -- LU Hailin, Graduate Student State

Re: [QE-users] cannot find data-file-xml in cppp.x

Dear all, In order to slove the question , could I install two versions of Quantum Espresso such as 5.0 & 6.3 on a cluster at the same time. Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chong

Re: [QE-users] cannot find data-file-xml in cppp.x

Dear Giuseppe Thank you so much for your replay. Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286 -- Original -- From: "Giu

[QE-users] ?????? cannot find data-file-xml in cppp.x

Dear Paolo, Thank you so much for reply. the question will be solved if I use the version 6.1? Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286

[QE-users] cannot find data-file-xml in cppp.x

do the trick? Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286___ users mailing list users@lists.quantum-espresso.org https://lis

[QE-users] an error using cppp.x

%% Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Email: 415005...@qq.com Tel: (+86