Quantum ESPRESSO Effective Screening ... - …

1 winmostar Quantum ESPRESSOE ffective Screening Medium (ESM) 2018/07/27 2018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights Al ESM Vacuum-slab-metal (bc3) QE ESM constant-N V constant- slab- (metal) V k smearing ESM-RISM QE constant-N constant- V slabmetal 32018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved.

2 Quantum ESPRESSO Quantum ESPRESSO URL Quantum ESPERSSO pseudo winmostar I. 142018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. I. 252018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. Edit Lattice Space Group P1 a= , b= Lattice I. 362018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. C Al 0, 0, I. 472018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved.

3 Tool Insert Vacuum I. 582018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights OK I. 692018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights z 0 I. 7102018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. Edit Repeat Repeat a b 2 Repeat I. 7112018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. File Save As CIF Crystal Builder 1122018/07/27 Copyright (C) 2018 X-Ability Co.

4 ,Ltd. All rights reserved. QuantumESPRESSO 2132018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. Reset Basic K_POINTS automatic 6 6 1 1 1 0 nosym Automatically Convert to Primitive Cell occupations smearing 3142018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. Advance smearing methfessel-paxton degauss mixing_beta 4152018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. ESM assume_isolated= 'esm' esm_bc bc3 5162018/07/27 Copyright (C) 2018 X-Ability Co.

5 ,Ltd. All rights reserved. Attributes Pseudo Potential P. 4 pseudo pseudo Reload pseudo Files Set 6172018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. QuantumESPRESSO Quantum ESPRESSO III. V constant- 1182018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. QuantumESPRESSO Basic calculation relax III. V constant- 2192018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. ESM lfcopt Enter Relative V Relative Potential " " Set III.

6 V constant- 3202018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. QuantumESPRESSO Quantum ESPRESSO III. V constant- 4212018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. Quantum ESPRESSO (pwout) ( ) Animation 9 Total Charge 9 Total Charge 222018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. Quantum ESPRESSO / (esm1) 2 al_slab_v05_qe_ Terms Draw z=0 232018/07/27 Copyright (C) 2018 X-Ability Co.

7 ,Ltd. All rights reserved. Select another esm1 file and plot difference 1 al_slab_v0_qe_ Terms Draw 1 2 242018/07/27 Copyright (C) 2018 X-Ability Co.,Ltd. All rights QE RISM constant-mu RISM &control lfcpopt lfcp &system fcp_mu= .. &ions / &fcpfcp_mu= ../ 25 Copyright (C) 2018 X-Ability Co.,Ltd. All rights