could you tell me what does the first three rows mean <br><div></div>i saw they are all<br>10.d0 0.d0 0.d0<br>0.d0 10.d0 0.d0<br>0.d0 0.d0 10.d0<br>in your example.<br><pre>and the others must be in internal crystal coordinates?<br>Thanks!<br>Du<br><br><br>在2010-04-06&nbsp;05:52:51，"Matteo&nbsp;Cococcioni"&nbsp;&lt;matteo@umn.edu&gt;&nbsp;写道：

&gt;

&gt;Only&nbsp;atoms&nbsp;for&nbsp;which&nbsp;you&nbsp;want&nbsp;to&nbsp;compute&nbsp;U&nbsp;should&nbsp;be&nbsp;listed.

&gt;same&nbsp;thing&nbsp;in&nbsp;the&nbsp;file&nbsp;of&nbsp;positions.

&gt;

&gt;Matteo

&gt;

&gt;duchl06&nbsp;wrote:

&gt;&gt;&nbsp;Dear&nbsp;Matteo

&gt;&gt;&nbsp;thanks&nbsp;for&nbsp;your&nbsp;quick&nbsp;reply,&nbsp;so&nbsp;another&nbsp;question&nbsp;as&nbsp;i&nbsp;mentioned&nbsp;in&nbsp;the&nbsp;

&gt;&gt;&nbsp;former&nbsp;email.

&gt;&gt;&nbsp;if&nbsp;we&nbsp;have&nbsp;different&nbsp;atoms&nbsp;with&nbsp;different&nbsp;number,&nbsp;how&nbsp;we&nbsp;set&nbsp;the&nbsp;value&nbsp;

&gt;&gt;&nbsp;of&nbsp;the&nbsp;keyword&nbsp;below

&gt;&gt;&nbsp;&gt;&gt;&nbsp;ntyp&nbsp;=&nbsp;1&nbsp;#&nbsp;number&nbsp;of&nbsp;types&nbsp;of&nbsp;atoms

&gt;&gt;&nbsp;&gt;&gt;&nbsp;na(1)&nbsp;=&nbsp;2&nbsp;#&nbsp;number&nbsp;of&nbsp;atoms&nbsp;per&nbsp;type

&gt;&gt;&nbsp;or&nbsp;is&nbsp;it&nbsp;only&nbsp;relate&nbsp;to&nbsp;the&nbsp;atom&nbsp;with&nbsp;a&nbsp;nonzero&nbsp;U&nbsp;value.

&gt;&gt;&nbsp;best&nbsp;regards!

&gt;&gt;&nbsp;du

&gt;&gt;

&gt;&gt;&nbsp;在2010-04-05&nbsp;21:48:59，"Matteo&nbsp;Cococcioni"&nbsp;&lt;matteo@umn.edu&gt;&nbsp;写道：

&gt;&gt;&nbsp;&gt;

&gt;&gt;&nbsp;&gt;Dear&nbsp;Du,

&gt;&gt;&nbsp;&gt;

&gt;&gt;&nbsp;&gt;the&nbsp;input&nbsp;you&nbsp;found&nbsp;below&nbsp;is&nbsp;to&nbsp;extract&nbsp;the&nbsp;U&nbsp;values&nbsp;from&nbsp;a&nbsp;series&nbsp;of&nbsp;

&gt;&gt;&nbsp;&gt;scf&nbsp;calculations.

&gt;&gt;&nbsp;&gt;You&nbsp;can&nbsp;give&nbsp;a&nbsp;look&nbsp;(besides&nbsp;the&nbsp;reference&nbsp;cited&nbsp;below)&nbsp;to&nbsp;the&nbsp;tutorials&nbsp;

&gt;&gt;&nbsp;&gt;you&nbsp;find&nbsp;in&nbsp;this&nbsp;webpage:

&gt;&gt;&nbsp;&gt;http://www.quantum-espresso.org/wiki/index.php/QESB09.

&gt;&gt;&nbsp;&gt;Unfrtunately&nbsp;the&nbsp;value&nbsp;of&nbsp;U&nbsp;is&nbsp;generally&nbsp;not&nbsp;portable&nbsp;and&nbsp;changes&nbsp;

&gt;&gt;&nbsp;&gt;depending&nbsp;on&nbsp;the&nbsp;invironment&nbsp;of&nbsp;the&nbsp;atom&nbsp;in&nbsp;the

&gt;&gt;&nbsp;&gt;specific&nbsp;crystal&nbsp;you&nbsp;are&nbsp;considering.&nbsp;the&nbsp;one&nbsp;you&nbsp;cite&nbsp;is&nbsp;a&nbsp;good&nbsp;

&gt;&gt;&nbsp;&gt;example:&nbsp;Fe&nbsp;in&nbsp;bulk&nbsp;Fe&nbsp;and&nbsp;in&nbsp;FeO.

&gt;&gt;&nbsp;&gt;So&nbsp;in&nbsp;principles&nbsp;we&nbsp;need&nbsp;to&nbsp;recompute&nbsp;it&nbsp;each&nbsp;time.

&gt;&gt;&nbsp;&gt;

&gt;&gt;&nbsp;&gt;hope&nbsp;this&nbsp;helps.

&gt;&gt;&nbsp;&gt;

&gt;&gt;&nbsp;&gt;Matteo

&gt;&gt;&nbsp;&gt;

&gt;&gt;&nbsp;&gt;

&gt;&gt;&nbsp;&gt;duchl06&nbsp;wrote:

&gt;&gt;&nbsp;&gt;&gt;&nbsp;dear&nbsp;pw&nbsp;users

&gt;&gt;&nbsp;&gt;&gt;&nbsp;i&nbsp;want&nbsp;to&nbsp;do&nbsp;a&nbsp;calculation&nbsp;of&nbsp;V&nbsp;chain&nbsp;absorb&nbsp;on&nbsp;a&nbsp;plane&nbsp;with&nbsp;DFT+U,&nbsp;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;but&nbsp;i&nbsp;donot&nbsp;know&nbsp;how&nbsp;to&nbsp;determine&nbsp;the&nbsp;value&nbsp;of&nbsp;U.

&gt;&gt;&nbsp;&gt;&gt;&nbsp;i&nbsp;found&nbsp;a&nbsp;PPT&nbsp;on&nbsp;the&nbsp;pwscf's&nbsp;media&nbsp;site,&nbsp;they&nbsp;said&nbsp;the&nbsp;value&nbsp;of&nbsp;U&nbsp;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;could&nbsp;be&nbsp;decised&nbsp;by&nbsp;a&nbsp;linear&nbsp;response&nbsp;approach.

&gt;&gt;&nbsp;&gt;&gt;&nbsp;but&nbsp;i&nbsp;really&nbsp;donot&nbsp;understand&nbsp;that&nbsp;like&nbsp;the&nbsp;input&nbsp;file&nbsp;resp_mat.in

&gt;&gt;&nbsp;&gt;&gt;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;&amp;input_mat

&gt;&gt;&nbsp;&gt;&gt;&nbsp;ntyp&nbsp;=&nbsp;1&nbsp;#&nbsp;number&nbsp;of&nbsp;types&nbsp;of&nbsp;atoms

&gt;&gt;&nbsp;&gt;&gt;&nbsp;na(1)&nbsp;=&nbsp;2&nbsp;#&nbsp;number&nbsp;of&nbsp;atoms&nbsp;per&nbsp;type

&gt;&gt;&nbsp;&gt;&gt;&nbsp;if&nbsp;we&nbsp;have&nbsp;different&nbsp;type&nbsp;atoms&nbsp;with&nbsp;different&nbsp;number,&nbsp;how&nbsp;we&nbsp;set&nbsp;these?

&gt;&gt;&nbsp;&gt;&gt;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;nalfa&nbsp;=&nbsp;5&nbsp;#&nbsp;number&nbsp;of&nbsp;perturbations&nbsp;(alpha)

&gt;&gt;&nbsp;&gt;&gt;&nbsp;filepos&nbsp;=&nbsp;'pos_sc1'&nbsp;#&nbsp;file&nbsp;containing&nbsp;the&nbsp;atomic&nbsp;positions&nbsp;and&nbsp;the&nbsp;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;vectors&nbsp;of&nbsp;the&nbsp;unit&nbsp;cell

&gt;&gt;&nbsp;&gt;&gt;&nbsp;back&nbsp;=&nbsp;'neutral'&nbsp;#&nbsp;to&nbsp;add&nbsp;a&nbsp;neutralizing&nbsp;“background”.&nbsp;see&nbsp;PRB&nbsp;71&nbsp;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;35105&nbsp;(2005)

&gt;&gt;&nbsp;&gt;&gt;&nbsp;what&nbsp;does&nbsp;this&nbsp;mean

&gt;&gt;&nbsp;&gt;&gt;&nbsp;filednda&nbsp;=&nbsp;'file_sc1'&nbsp;#&nbsp;file&nbsp;containing&nbsp;the&nbsp;names&nbsp;of&nbsp;the&nbsp;files&nbsp;dn*dat

&gt;&gt;&nbsp;&gt;&gt;&nbsp;n1&nbsp;=&nbsp;4

&gt;&gt;&nbsp;&gt;&gt;&nbsp;n2&nbsp;=&nbsp;4&nbsp;#&nbsp;number&nbsp;of&nbsp;unit&nbsp;cells&nbsp;in&nbsp;each&nbsp;direction&nbsp;to&nbsp;construct&nbsp;the&nbsp;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;supercell&nbsp;for

&gt;&gt;&nbsp;&gt;&gt;&nbsp;n3&nbsp;=&nbsp;4&nbsp;#&nbsp;extrapolation&nbsp;(in&nbsp;this&nbsp;case&nbsp;a&nbsp;4x4x4&nbsp;supercell&nbsp;of&nbsp;the&nbsp;SC&nbsp;one)

&gt;&gt;&nbsp;&gt;&gt;&nbsp;&amp;end

&gt;&gt;&nbsp;&gt;&gt;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;and&nbsp;they&nbsp;get&nbsp;the&nbsp;U&nbsp;is&nbsp;about&nbsp;2.4ev&nbsp;for&nbsp;the&nbsp;iron,&nbsp;and&nbsp;they&nbsp;use&nbsp;4.3ev&nbsp;for&nbsp;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;the&nbsp;FeO&nbsp;calculation,

&gt;&gt;&nbsp;&gt;&gt;&nbsp;we&nbsp;always&nbsp;need&nbsp;a&nbsp;linear&nbsp;response&nbsp;approach&nbsp;to&nbsp;get&nbsp;the&nbsp;U&nbsp;for&nbsp;every&nbsp;system

&gt;&gt;&nbsp;&gt;&gt;&nbsp;or&nbsp;just&nbsp;a&nbsp;U&nbsp;for&nbsp;a&nbsp;certain&nbsp;pseudopotential&nbsp;(i&nbsp;mean&nbsp;if&nbsp;we&nbsp;get&nbsp;a&nbsp;U&nbsp;for&nbsp;V&nbsp;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;bulk,&nbsp;then&nbsp;if&nbsp;i&nbsp;could&nbsp;use&nbsp;this&nbsp;value&nbsp;for&nbsp;another&nbsp;system&nbsp;with&nbsp;V&nbsp;atom,&nbsp;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;like&nbsp;V2O3&nbsp;etc.)

&gt;&gt;&nbsp;&gt;&gt;&nbsp;any&nbsp;suggestions&nbsp;or&nbsp;comment&nbsp;would&nbsp;be&nbsp;OK.

&gt;&gt;&nbsp;&gt;&gt;&nbsp;thanks

&gt;&gt;&nbsp;&gt;&gt;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;Du

&gt;&gt;&nbsp;&gt;&gt;&nbsp;xiaguanying&nbsp;university

&gt;&gt;&nbsp;&gt;&gt;

&gt;&gt;&nbsp;&gt;&gt;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;------------------------------------------------------------------------

&gt;&gt;&nbsp;&gt;&gt;

&gt;&gt;&nbsp;&gt;&gt;&nbsp;_______________________________________________

&gt;&gt;&nbsp;&gt;&gt;&nbsp;Pw_forum&nbsp;mailing&nbsp;list

&gt;&gt;&nbsp;&gt;&gt;&nbsp;Pw_forum@pwscf.org

&gt;&gt;&nbsp;&gt;&gt;&nbsp;http://www.democritos.it/mailman/listinfo/pw_forum

&gt;&gt;&nbsp;&gt;&gt;&nbsp;&nbsp;&nbsp;

&gt;&gt;&nbsp;&gt;

&gt;&gt;&nbsp;&nbsp;&nbsp;

&gt;&gt;

&gt;&gt;

&gt;&gt;&nbsp;------------------------------------------------------------------------

&gt;&gt;

&gt;&gt;&nbsp;_______________________________________________

&gt;&gt;&nbsp;Pw_forum&nbsp;mailing&nbsp;list

&gt;&gt;&nbsp;Pw_forum@pwscf.org

&gt;&gt;&nbsp;http://www.democritos.it/mailman/listinfo/pw_forum

&gt;&gt;&nbsp;&nbsp;&nbsp;

&gt;

&gt;

&gt;--&nbsp;

&gt;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

&gt;Matteo&nbsp;Cococcioni

&gt;Department&nbsp;of&nbsp;Chemical&nbsp;Engineering&nbsp;and&nbsp;Materials&nbsp;Science,

&gt;University&nbsp;of&nbsp;Minnesota

&gt;421&nbsp;Washington&nbsp;Av.&nbsp;SE

&gt;Minneapolis,&nbsp;MN&nbsp;55455

&gt;Tel.&nbsp;+1&nbsp;612&nbsp;624&nbsp;9056&nbsp;&nbsp;&nbsp;&nbsp;Fax&nbsp;+1&nbsp;612&nbsp;626&nbsp;7246

&gt;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%&nbsp;

&gt;

</pre><br><br><span title="neteasefooter"/></span>