[Pw_forum] Enquiry about the Pseudopotential
Dear All, I am a new user of Quantum Espresso code. I have carbon, hydrogen and bismuth atoms in my system and want to do the non-collinear calculation. Can I use C.pbe-mt_fhi.UPF, H.pbe-kjpaw.UPF and Bi_MT_PBE.UPF as the pseudopotentials for these three atoms when calculating the band structure? I check the pseudopotential files and found the the following information. For C.pbe-mt_fhi.UPF Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Origin: Abinit web site Date: 08-Sep-2012 (PG) Pseudopotential type: SL Element: C Functional: PBE Suggested minimum cutoff for wavefunctions: 0. Ry Suggested minimum cutoff for charge density: 0. Ry The Pseudo was generated with a Scalar-Relativistic Calculation L component and cutoff radius for Local Potential: 2 0. For H.pbe-kjpaw.UPF Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: "Lorenzo Paulatto" /paula...@sissa.it/ Generation date: 15Apr2008 Pseudopotential type: PAW Element: H Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 46. Ry Suggested minimum cutoff for charge density: 201. Ry The Pseudo was generated with a Non-Relativistic Calculation L component and cutoff radius for Local Potential: 1 0.7500 For Bi_MT_PBE.UPF Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: anonymous Generation date: 5Mar2010 Pseudopotential type: NC Element: Bi Functional: PBE Suggested minimum cutoff for wavefunctions: 27. Ry Suggested minimum cutoff for charge density: 108. Ry The Pseudo was generated with a Fully-Relativistic Calculation L component and cutoff radius for Local Potential: 0 2.2000 Pseudopotential contains additional information for spin-orbit calculations. The Bi pseudopotential is fully relativistic and the C one is scalar relativistic; while H one is non relativistic. If I want to do the non-collinear calculation of band structure for my system, would anyone please give some suggestions on what pseudopotentials I should use for these atoms? Thank you very much in advance. Kind regards, Kieran Song ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Enquiry about Electrostatic Potential Energy
Dear All, I am trying to calculate the electrostatic potential energy by qunatum espresso. My parameters for pp.in file is written below. outdir='/home/likewise-open/ICN/ksong/Documents/6QLBi2Se3_halfrdipole/tmp', plot_num=11 filplot = '6QLBi2Se3_halfr.pot' / iflag=3, output_format=3 / When I submit my calculation, I got an error information below. application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 I also checked my CRASH file and the information is written below. %% task # 0 from chdens : error # 1 nx,ny,nz, required %% The pp.out file shows the information below. Program POST-PROC v.5.1.2 starts on 15Jul2015 at 9:56:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org;, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info sticks: dense smooth PW G-vecs:dense smooth PW Min 39 39 1113758137582167 Max 40 40 1213776137762220 Sum 637 637187 220333 220333 35309 Calling punch_plot, plot_num = 11 Writing data to file 6QLBi2Se3_halfr.pot Reading data from file 6QLBi2Se3_halfr.pot %% Error in routine chdens (1): nx,ny,nz, required %% stopping ... === = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 1 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES === Could anyone give me any suggestion on how to sort out this problem? Thanks in Advance. Kieran ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Enquiry about the Electrostatic Potential
Dear All, I am trying to use Quantum Espresso to calculate the electrostatic potential energy for my system after the SCF calculation done. I am not sure about the result content in system.pot file. I put my pp.in and part of my system.pot files below. Would anyone kindly tell me what data I can use in system.pot file to get the electrostatic potential energy along z axis? Many thanks in advance. My pp.in file prefix='5QLBi2Se3_mr' outdir='/home/likewise-open/ICN/ksong/Documents/5QLBi2Se3_mrbackup1/tmp/' filplot='5QLBi2Se3_mr1.pot' plot_num=11 / Part of My system.pot file 32 32 512 32 32 512 25 2 07.75916043 0. 0. 0. 0. 0. 1.0.0. -0.501217737 0.866025403778197480. -6.6678505368968752E-006 3.8496863569861876E-006 16.691579978613341 225.69993924904.00 37.0011 1 Bi5.00 2 Se6.00 1 -0.011310.006532.8308919641 2 -0.006030.003481.5105879882 3 0.529250.2886734465.1930843631 4 0.534520.2886731413.8746164602 5 0.525030.2886736896.2504959552 6 -0.017030.009834.2626956951 7 -0.022290.012875.5806628502 8 -0.076520.5773546876.6385751891 9 -0.057590.5773535941.8990010541 10 -0.062860.5773538983.2189711992 11 0.540550.2886727932.3655307152 12 -0.068890.5773542464.7278900292 13 -0.039730.022949.9461786781 14 -0.034470.019908.6282115232 15 0.500830.288675087 12.3097064031 16 0.506100.288674782 10.9897362582 17 0.519760.2886739947.5702991841 18 -0.045450.02624 11.3779824081 19 -0.050730.02929 12.6981194692 20 -0.081790.5773549917.9583784182 21 -0.086020.5773552359.0159569251 22 -0.091280.577355539 10.3340909962 23 -0.028380.016397.1044371862 24 0.512130.2886744359.4809843442 25 -0.097310.577355887 11.8433436582 5.772298294E-01 5.773071795E-01 5.772545392E-01 5.773188601E-01 5.773067513E-01 5.771967928E-01 5.774445006E-01 5.773231264E-01 5.774004831E-01 5.775318461E-01 5.775734291E-01 5.774892435E-01 5.771917131E-01 5.771040644E-01 5.772759125E-01 5.774782464E-01 5.773745405E-01 5.774782946E-01 5.772758591E-01 5.771041135E-01 5.771917384E-01 5.774892353E-01 5.775733835E-01 5.775318541E-01 5.774005710E-01 5.773231206E-01 5.77094E-01 5.771967890E-01 5.773067493E-01 5.773188938E-01 5.772544836E-01 5.773072330E-01 5.773072330E-01 5.773072332E-01 5.773751124E-01 5.771342497E-01 5.772184821E-01 5.772746559E-01 5.775071669E-01 5.774817575E-01 5.770753598E-01 5.772579022E-01 5.773176257E-01 5.773036116E-01 5.772402434E-01 5.771482048E-01 5.773498542E-01 5.775592774E-01 5.771371869E-01 5.771372919E-01 Kind regards, Kieran Song ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
