Dear Dr. Jibiao Li, Yes, this is the bug of the FCP(fictitious charge particle) calculation. Both lfcpopt and lfcpdyn do not work correctly. Now we are working on fixing it. Please wait for a couple of weeks.
Best regards, Minoru -------------------------------------------------------------------------------------------------------- National Institute of Advanced Industrial Science and Technology, Research Centre for Computational Design of Advanced Functional Materials E-mail: mailto:[email protected] tel : +81-29-861-5202 -------------------------------------------------------------------------------------------------------- From: users <[email protected]> on behalf of Jibiao Li <[email protected]> Reply-To: Quantum ESPRESSO users Forum <[email protected]> Date: Thursday, July 9, 2020 19:58 To: users <[email protected]> Subject: [QE-users] Geometry optimization using lfcpopt exited without any error message Dear QE users and developers, I am performing calculations of geometry optimization using lfcpopt (QE develop version), but the calculation always exited after the first step of the optimization. Prior to the second optimization step, It simply stopped after the following message: Writing output data file ./atop.save/ (exited without any error message) What's wrong with my calculations? Is it a bug of the code &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/pc/pseudo/PAW' , prefix = 'atop' , tstress = .true. , tprnfor = .true. , lfcpopt = .TRUE., / &SYSTEM ibrav = 8, celldm(1) = 15.596671813, celldm(2) = 1.154699881261, celldm(3) = 2.876257, nat = 51, ntyp = 3, ecutwfc = 49 , ecutrho = 411 , occupations = 'smearing' , degauss = 0.05D0 , smearing = 'methfessel-paxton' , vdw_corr = 'DFT-D', fcp_mu = 0.1854, assume_isolated = 'esm', esm_bc = 'bc3', / &ELECTRONS mixing_beta = 0.2D0 , diagonalization = 'david' , / &IONS / ATOMIC_SPECIES O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom H 3.749292613 5.567569316 9.134421266 H 3.803720062 4.024397884 9.087662377 O 3.173832077 4.774393547 9.142099838 Pd -0.015321105 9.523398271 6.774164621 Pd 2.722844638 4.758595557 6.785562209 Pd 5.490883134 9.523895908 6.777071069 Pd 8.228806411 4.758298844 6.770864880 Pd 1.356930947 2.368010181 6.769560450 Pd 4.119325735 7.149818888 6.768390428 Pd 6.862178456 2.372021282 6.778917989 Pd 2.738593954 9.523860670 6.777549970 Pd 5.494886254 4.759214643 6.766979210 Pd 1.358442938 7.149196831 6.769444322 Pd 4.118144062 2.368040151 6.768758108 Pd 6.862965497 7.145267601 6.777586390 Pd 0.000000000 6.353486495 4.492593385 0 0 0 Pd 2.751140354 1.588371624 4.492593385 0 0 0 Pd 5.502280707 6.353486495 4.492593385 0 0 0 Pd 8.253421061 1.588371624 4.492593385 0 0 0 Pd 1.375570177 8.736043930 4.492593385 0 0 0 Pd 4.126710530 3.970929059 4.492593385 0 0 0 Pd 6.877850884 8.736043930 4.492593385 0 0 0 Pd 2.751140354 6.353486495 4.492593385 0 0 0 Pd 5.502280707 1.588371624 4.492593385 0 0 0 Pd 1.375570177 3.970929059 4.492593385 0 0 0 Pd 4.126710530 8.736043930 4.492593385 0 0 0 Pd 6.877850884 3.970929059 4.492593385 0 0 0 Pd 0.000000000 3.176743247 2.246296693 0 0 0 Pd 2.751140354 7.941858119 2.246296693 0 0 0 Pd 5.502280707 3.176743247 2.246296693 0 0 0 Pd 8.253421061 7.941858119 2.246296693 0 0 0 Pd 1.375570177 5.559300683 2.246296693 0 0 0 Pd 4.126710530 0.794185812 2.246296693 0 0 0 Pd 6.877850884 5.559300683 2.246296693 0 0 0 Pd 2.751140354 3.176743247 2.246296693 0 0 0 Pd 5.502280707 7.941858119 2.246296693 0 0 0 Pd 1.375570177 0.794185812 2.246296693 0 0 0 Pd 4.126710530 5.559300683 2.246296693 0 0 0 Pd 6.877850884 0.794185812 2.246296693 0 0 0 Pd 0.000000000 9.530229742 0.000000000 0 0 0 Pd 2.751140354 4.765114871 0.000000000 0 0 0 Pd 5.502280707 9.530229742 0.000000000 0 0 0 Pd 8.253421061 4.765114871 0.000000000 0 0 0 Pd 1.375570177 2.382557436 0.000000000 0 0 0 Pd 4.126710530 7.147672307 0.000000000 0 0 0 Pd 6.877850884 2.382557436 0.000000000 0 0 0 Pd 2.751140354 9.530229742 0.000000000 0 0 0 Pd 5.502280707 4.765114871 0.000000000 0 0 0 Pd 1.375570177 7.147672307 0.000000000 0 0 0 Pd 4.126710530 2.382557436 0.000000000 0 0 0 Pd 6.877850884 7.147672307 0.000000000 0 0 0 K_POINTS automatic 4 4 1 0 0 0 Dr. Jibiao Li, Department of Material Science and Engineering Yangtze Normal University Juxian Dadao 16#, Fuling, Chongqing, China Email: [email protected], [email protected], [email protected] Homepage: https://www.researchgate.net/profile/Jibiao_Li _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
