From a87eee59753be0b08c43a124a1690ceafeb3cce9 Mon Sep 17 00:00:00 2001 From: Dominik Gresch Date: Thu, 28 Jan 2021 15:10:14 +0100 Subject: [PATCH] Update QE example to pseudo compatible with newer versions. (#109) --- examples/fp/espresso/6.2/Bi/clean.sh | 0 .../input/Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF | 55848 ++++++++++++++++ .../fp/espresso/6.2/Bi/input/Bi_MT_PBE.UPF | Bin 347727 -> 0 bytes examples/fp/espresso/6.2/Bi/input/bi.nscf.in | 14 +- examples/fp/espresso/6.2/Bi/input/bi.scf.in | 9 +- examples/fp/espresso/6.2/Bi/input/tpl_bi.win | 6 +- examples/fp/espresso/6.2/Bi/run.py | 10 +- 7 files changed, 55869 insertions(+), 18 deletions(-) mode change 100644 => 100755 examples/fp/espresso/6.2/Bi/clean.sh create mode 100644 examples/fp/espresso/6.2/Bi/input/Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF delete mode 100644 examples/fp/espresso/6.2/Bi/input/Bi_MT_PBE.UPF diff --git a/examples/fp/espresso/6.2/Bi/clean.sh b/examples/fp/espresso/6.2/Bi/clean.sh old mode 100644 new mode 100755 diff --git a/examples/fp/espresso/6.2/Bi/input/Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF b/examples/fp/espresso/6.2/Bi/input/Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF new file mode 100644 index 00000000..8fb6a6c6 --- /dev/null +++ b/examples/fp/espresso/6.2/Bi/input/Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF @@ -0,0 +1,55848 @@ + + +Generated using "atomic" code by A. Dal Corso v.6.2.2 +Author: ADC +Generation date: 4May2018 +Pseudopotential type: PAW +Element: Bi +Functional: SLA PW PBX PBC + Suggested minimum cutoff for wavefunctions: 45. Ry + Suggested minimum cutoff for charge density: 456. Ry + The Pseudo was generated with a Fully-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.1000 + Pseudopotential contains additional information for spin-orbit calculations. + Pseudopotential contains additional information for GIPAW reconstruction. + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 6S 1 0 2.00 1.700 2.000 -1.018344 + 6P 2 1 2.00 2.200 2.400 -0.408528 + 6P 2 1 1.00 2.200 2.400 -0.272554 + 5D 3 2 4.00 0.900 1.600 -2.056576 + 5D 3 2 6.00 0.900 1.600 -1.836848 + Generation configuration: + 6S 1 0 2.00 1.700 2.000 -1.018339 + 6S 1 0 0.00 1.700 2.000 4.000000 + 6P 2 1 2.00 2.200 2.400 -0.408528 + 6P 2 1 1.00 2.200 2.400 -0.272552 + 6P 2 1 0.00 2.200 2.400 6.000000 + 6P 2 1 0.00 2.200 2.400 6.000000 + 5D 3 2 4.00 0.900 1.600 -2.056574 + 5D 3 2 6.00 0.900 1.600 -1.836845 + 5D 3 2 0.00 0.900 1.600 6.000000 + 5D 3 2 0.00 0.900 1.600 6.000000 + Pseudization used: troullier-martins + + + &input + title='Bi', + zed=83., + rel=2, + config='[Xe] 4f14 6s2 6p3 5d10', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + use_xsd=.FALSE., + pseudotype=3, + file_pseudopw='Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF', + author='ADC', + lloc=-1, + rcloc=2.1, + which_augfun='PSQ', + rmatch_augfun_nc=.true., + nlcc=.true., + new_core_ps=.true., + rcore=1.6, + tm=.true. + / +6 +6S 1 0 2.00 0.00 1.70 2.00 0.0 +6S 1 0 0.00 4.00 1.70 2.00 0.0 +6P 2 1 3.00 0.00 2.20 2.40 0.0 +6P 2 1 0.00 6.00 2.20 2.40 0.0 +5D 3 2 10.00 0.00 0.90 1.60 0.0 +5D 3 2 0.00 6.00 0.90 1.60 0.0 + + + + + + + 1.098652970547610e-5 1.112472323697617e-5 1.126465502911545e-5 1.140634694652113e-5 + 1.154982112884361e-5 1.169509999421577e-5 1.184220624275589e-5 1.199116286011459e-5 + 1.214199312106639e-5 1.229472059314644e-5 1.244936914033298e-5 1.260596292677613e-5 + 1.276452642057362e-5 1.292508439759394e-5 1.308766194534769e-5 1.325228446690745e-5 + 1.341897768487715e-5 1.358776764541123e-5 1.375868072228442e-5 1.393174362101274e-5 + 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z<4lX@cb7xgP`gCZ!nOMBABX}N7j9f+b&&yB{eUxX-jh9!~8N!n39@l)v*@4KaD%#r;wR|)l zmB8n8?|K@AI~jEGpdV^higz&#!6Ze-WZmyBPihtUMyCxAQ{1@UnXT!!`jhYO;O6^$ zIht6?Q_$e-gWAoGR_&zhSR08_%?BA&Kj2)eRsDNOx@2!A8tszTnyKKI`p!JX1FTAR z3};AZDw;LXxND-0Vh{efjybaNUY~)r0|T@Ut=i|u`^L`jD;$~tHm=3^u#* zpXU#MJ^uqE@TdQ>;GcW!zx;cj{_p-);pmq?`|sBK^{!|B|DW|B$p6oJGv};VwEdHR zO`+<4u-& pw.log;' + pw2wancmd + + wancmd + ' -pp bi;' + pwcmd + '< bi.nscf.in >& pw.log;' + pw2wancmd + '< bi.pw2wan.in >& pw2wan.log;' ) @@ -55,7 +55,7 @@ ] system = z2pack.fp.System( input_files=input_files, - kpt_fct=[z2pack.fp.kpoint.qe, z2pack.fp.kpoint.wannier90_full], + kpt_fct=[z2pack.fp.kpoint.qe_explicit, z2pack.fp.kpoint.wannier90_full], kpt_path=["bi.nscf.in", "bi.win"], command=z2cmd, executable='/bin/bash', @@ -67,12 +67,14 @@ system=system, surface=lambda s, t: [0, s / 2, t], save_file='./results/res_0.json', + min_neighbour_dist=1e-3, load=True ) result_1 = z2pack.surface.run( system=system, surface=lambda s, t: [0.5, s / 2, t], save_file='./results/res_1.json', + min_neighbour_dist=1e-3, load=True )