<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">I am sorry, this is my mistake, but I thing the order of filepp(i) and weight(i) could be another problem.<br><br><div></div><div id="divNeteaseMailCard"></div><br><pre><br>At&nbsp;2011-11-15&nbsp;19:44:40,"Guido&nbsp;Fratesi"&nbsp;&lt;fratesi@mater.unimib.it&gt;&nbsp;wrote:

&gt;Dear&nbsp;Gao&nbsp;Zhe,

&gt;"filpp"&nbsp;should&nbsp;be&nbsp;"filepp",&nbsp;at&nbsp;least.

&gt;Guido

&gt;

&gt;Il&nbsp;11/15/2011&nbsp;12:29&nbsp;PM,&nbsp;GAO&nbsp;Zhe&nbsp;ha&nbsp;scritto:

&gt;&gt;&nbsp;Dear&nbsp;QE&nbsp;developer&nbsp;and&nbsp;users:

&gt;&gt;&nbsp;Hi

&gt;&gt;&nbsp;I&nbsp;am&nbsp;using&nbsp;pp.x&nbsp;to&nbsp;generate&nbsp;the&nbsp;charge&nbsp;density&nbsp;file&nbsp;on&nbsp;certain&nbsp;surface.

&gt;&gt;&nbsp;The&nbsp;work&nbsp;for&nbsp;namelist,&nbsp;&amp;inputpp,&nbsp;worked&nbsp;very&nbsp;well.

&gt;&gt;&nbsp;However,&nbsp;when&nbsp;I&nbsp;wanna&nbsp;summary&nbsp;the&nbsp;results&nbsp;from&nbsp;&amp;inputpp&nbsp;to&nbsp;xcrysden

&gt;&gt;&nbsp;file,&nbsp;the&nbsp;error&nbsp;occurred:

&gt;&gt;&nbsp;chdens,&nbsp;namelist&nbsp;plot&nbsp;not&nbsp;found&nbsp;or&nbsp;invalid,&nbsp;exiting

&gt;&gt;&nbsp;Actually,&nbsp;I&nbsp;changed&nbsp;chdens.f90&nbsp;a&nbsp;little&nbsp;bit&nbsp;on&nbsp;INTEGER,&nbsp;PARAMETER&nbsp;::

&gt;&gt;&nbsp;nfilemax&nbsp;=&nbsp;30,&nbsp;but&nbsp;I&nbsp;do&nbsp;not&nbsp;think&nbsp;this&nbsp;is&nbsp;the&nbsp;reason&nbsp;to&nbsp;meet&nbsp;such&nbsp;a

&gt;&gt;&nbsp;problem~&nbsp;Since&nbsp;if&nbsp;I&nbsp;create&nbsp;a&nbsp;short&nbsp;input&nbsp;file&nbsp;by&nbsp;PWGUI,&nbsp;then&nbsp;it&nbsp;works

&gt;&gt;&nbsp;well.&nbsp;However,&nbsp;even&nbsp;if&nbsp;the&nbsp;short&nbsp;one&nbsp;created&nbsp;by&nbsp;myself,&nbsp;the&nbsp;same&nbsp;error

&gt;&gt;&nbsp;happened.

&gt;&gt;&nbsp;Now,&nbsp;I&nbsp;need&nbsp;to&nbsp;summary&nbsp;more&nbsp;than&nbsp;20&nbsp;|psi|^2files&nbsp;due&nbsp;to&nbsp;the&nbsp;density

&gt;&gt;&nbsp;k-points&nbsp;mesh,&nbsp;so&nbsp;it&nbsp;is&nbsp;impossible&nbsp;to&nbsp;build&nbsp;the&nbsp;input&nbsp;file&nbsp;via&nbsp;PWGUI's&nbsp;help.

&gt;&gt;&nbsp;I&nbsp;checked&nbsp;chdens.f90,&nbsp;again,&nbsp;but&nbsp;I&nbsp;cannot&nbsp;understand&nbsp;the&nbsp;meaning&nbsp;of&nbsp;error~

&gt;&gt;&nbsp;Any&nbsp;suggetstion&nbsp;will&nbsp;be&nbsp;welcome.

&gt;&gt;&nbsp;P.S.:&nbsp;This&nbsp;is&nbsp;my&nbsp;input&nbsp;file&nbsp;(the&nbsp;&amp;inputpp&nbsp;file&nbsp;have&nbsp;generated&nbsp;in&nbsp;the

&gt;&gt;&nbsp;previous&nbsp;steps)&nbsp;:

&gt;&gt;&nbsp;&amp;inputpp

&gt;&gt;&nbsp;/

&gt;&gt;&nbsp;&amp;plot

&gt;&gt;&nbsp;nfile&nbsp;=&nbsp;27&nbsp;,

&gt;&gt;&nbsp;filpp(1)&nbsp;=&nbsp;'CD_1.dat'&nbsp;,

&gt;&gt;&nbsp;weight(1)&nbsp;=&nbsp;0.0160000&nbsp;,

&gt;&gt;&nbsp;filpp(2)&nbsp;=&nbsp;'CD_2.dat'&nbsp;,

&gt;&gt;&nbsp;weight(2)&nbsp;=&nbsp;0.0320000&nbsp;,

&gt;&gt;&nbsp;filpp(3)&nbsp;=&nbsp;'CD_3.dat'&nbsp;,

&gt;&gt;&nbsp;weight(3)&nbsp;=&nbsp;0.0320000&nbsp;,

&gt;&gt;&nbsp;filpp(4)&nbsp;=&nbsp;'CD_4.dat'&nbsp;,

&gt;&gt;&nbsp;weight(4)&nbsp;=&nbsp;0.0320000&nbsp;,

&gt;&gt;&nbsp;filpp(5)&nbsp;=&nbsp;'CD_5.dat'&nbsp;,

&gt;&gt;&nbsp;weight(5)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(6)&nbsp;=&nbsp;'CD_6.dat'&nbsp;,

&gt;&gt;&nbsp;weight(6)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(7)&nbsp;=&nbsp;'CD_7.dat'&nbsp;,

&gt;&gt;&nbsp;weight(7)&nbsp;=&nbsp;0.0320000&nbsp;,

&gt;&gt;&nbsp;filpp(8)&nbsp;=&nbsp;'CD_8.dat'&nbsp;,

&gt;&gt;&nbsp;weight(8)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(9)&nbsp;=&nbsp;'CD_9.dat'&nbsp;,

&gt;&gt;&nbsp;weight(9)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(10)&nbsp;=&nbsp;'CD_10.dat'&nbsp;,

&gt;&gt;&nbsp;weight(10)&nbsp;=&nbsp;0.0320000&nbsp;,

&gt;&gt;&nbsp;filpp(11)&nbsp;=&nbsp;'CD_11.dat'&nbsp;,

&gt;&gt;&nbsp;weight(11)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(12)&nbsp;=&nbsp;'CD_12.dat'&nbsp;,

&gt;&gt;&nbsp;weight(12)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(13)&nbsp;=&nbsp;'CD_13.dat'&nbsp;,

&gt;&gt;&nbsp;weight(13)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(14)&nbsp;=&nbsp;'CD_14.dat'&nbsp;,

&gt;&gt;&nbsp;weight(14)&nbsp;=&nbsp;0.1280000&nbsp;,

&gt;&gt;&nbsp;filpp(15)&nbsp;=&nbsp;'CD_15.dat'&nbsp;,

&gt;&gt;&nbsp;weight(15)&nbsp;=&nbsp;0.1280000&nbsp;,

&gt;&gt;&nbsp;filpp(16)&nbsp;=&nbsp;'CD_16.dat'&nbsp;,

&gt;&gt;&nbsp;weight(16)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(17)&nbsp;=&nbsp;'CD_17.dat'&nbsp;,

&gt;&gt;&nbsp;weight(17)&nbsp;=&nbsp;0.1280000&nbsp;,

&gt;&gt;&nbsp;filpp(18)&nbsp;=&nbsp;'CD_18.dat'&nbsp;,

&gt;&gt;&nbsp;weight(18)&nbsp;=&nbsp;0.1280000&nbsp;,

&gt;&gt;&nbsp;filpp(19)&nbsp;=&nbsp;'CD_19.dat'&nbsp;,

&gt;&gt;&nbsp;weight(19)&nbsp;=&nbsp;0.0320000&nbsp;,

&gt;&gt;&nbsp;filpp(20)&nbsp;=&nbsp;'CD_20.dat'&nbsp;,

&gt;&gt;&nbsp;weight(20)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(21)&nbsp;=&nbsp;'CD_21.dat'&nbsp;,

&gt;&gt;&nbsp;weight(21)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(22)&nbsp;=&nbsp;'CD_22.dat'&nbsp;,

&gt;&gt;&nbsp;weight(22)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(23)&nbsp;=&nbsp;'CD_23.dat'&nbsp;,

&gt;&gt;&nbsp;weight(23)&nbsp;=&nbsp;0.1280000&nbsp;,

&gt;&gt;&nbsp;filpp(24)&nbsp;=&nbsp;'CD_24.dat'&nbsp;,

&gt;&gt;&nbsp;weight(24)&nbsp;=&nbsp;0.1280000&nbsp;,

&gt;&gt;&nbsp;filpp(25)&nbsp;=&nbsp;'CD_25.dat'&nbsp;,

&gt;&gt;&nbsp;weight(25)&nbsp;=&nbsp;0.0640000&nbsp;,

&gt;&gt;&nbsp;filpp(26)&nbsp;=&nbsp;'CD_26.dat'&nbsp;,

&gt;&gt;&nbsp;weight(26)&nbsp;=&nbsp;0.1280000&nbsp;,

&gt;&gt;&nbsp;filpp(27)&nbsp;=&nbsp;'CD_27.dat'&nbsp;,

&gt;&gt;&nbsp;weight(27)&nbsp;=&nbsp;0.1280000&nbsp;,

&gt;&gt;&nbsp;fileout&nbsp;=&nbsp;'CDresult.xsf'&nbsp;,

&gt;&gt;&nbsp;iflag&nbsp;=&nbsp;2&nbsp;,

&gt;&gt;&nbsp;output_format&nbsp;=&nbsp;3&nbsp;,

&gt;&gt;&nbsp;e1(1)&nbsp;=&nbsp;2.0,

&gt;&gt;&nbsp;e1(2)&nbsp;=&nbsp;0.0,

&gt;&gt;&nbsp;e1(3)&nbsp;=&nbsp;0.0,

&gt;&gt;&nbsp;e2(1)&nbsp;=&nbsp;0.0,

&gt;&gt;&nbsp;e2(2)&nbsp;=&nbsp;2.0,

&gt;&gt;&nbsp;e2(3)&nbsp;=&nbsp;0.0,

&gt;&gt;&nbsp;x0(1)&nbsp;=&nbsp;0.0,

&gt;&gt;&nbsp;x0(2)&nbsp;=&nbsp;0.0,

&gt;&gt;&nbsp;x0(3)&nbsp;=&nbsp;0.0,

&gt;&gt;&nbsp;nx&nbsp;=&nbsp;45&nbsp;,

&gt;&gt;&nbsp;ny&nbsp;=&nbsp;45&nbsp;,

&gt;&gt;&nbsp;/

&gt;&gt;

&gt;&gt;

&gt;&gt;

&gt;&gt;&nbsp;--

&gt;&gt;&nbsp;GAO&nbsp;Zhe

&gt;&gt;&nbsp;CMC&nbsp;Lab,&nbsp;MSE,&nbsp;SNU,&nbsp;Seoul,&nbsp;S.Korea

&gt;&gt;

&gt;&gt;

&gt;&gt;

&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;

&gt;Guido&nbsp;Fratesi

&gt;

&gt;Dipartimento&nbsp;di&nbsp;Scienza&nbsp;dei&nbsp;Materiali

&gt;Universita`&nbsp;degli&nbsp;Studi&nbsp;di&nbsp;Milano-Bicocca

&gt;via&nbsp;Cozzi&nbsp;53,&nbsp;20125&nbsp;Milano,&nbsp;Italy

&gt;_______________________________________________

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

&gt;Pw_forum@pwscf.org

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

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