[Pw_forum] Re:Pw_forum digest, Vol 1 #1367 - 5 msgs

[wangjunjie1981_0]

 --__--__-- Message: 4 Date: Tue, 27 Feb 2007 13:05:13 +0800 (CST) From: wangjunjie1981_0 <wangjunjie1981_0 at 163.com> To: pw_forum at pwscf.org Subject: [Pw_forum] error in q2r.out Reply-To: pw_forum at pwscf.org ------=_Part_72138_413339393.1172552713605 Content-Type: text/plain; charset=gbk Content-Transfer-Encoding: 7bit Dear All I am calculating phonon spectra,but the error emerges in q2r.out. This is q2r.out file. reading dyn.mat. from file dis.dynG macroscopic fields = T 5.93195 0.00000 0.00000 0.00000 5.93195 0.00000 0.00000 0.00000 5.43804 na= 1 0.91901 0.00000 0.00000 0.00000 0.91901 0.00000 0.00000 0.00000 1.00306 na= 2 0.89691 0.00000 0.00000 0.00000 0.89691 0.00000 0.00000 0.00000 0.41895 na= 3 0.89691 0.00000 0.00000 0.00000 0.89691 0.00000 0.00000 0.00000 0.41895 na= 4 -2.71321 0.00000 0.00000 0.00000 -2.71321 0.00000 0.00000 0.00000 -1.84182 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading dyn.mat. from file dis.dyn_2 nqs= 6 q= 0.25000000 0.14433760 0.00000000 q= 0.25000000 -0.14433760 0.00000000 q= -0.25000003 0.14433755 0.00000000 q= 0.00000003 -0.28867515 0.00000000 q= -0.25000003 -0.14433755 0.00000000 q= 0.00000003 0.28867515 0.00000000 reading dyn.mat. from file dis.dyn_3 nqs= 3 q= 0.50000000 0.28867510 0.00000000 q= 0.50000000 -0.28867510 0.00000000 q= -0.00000003 -0.57735025 0.00000000 reading dyn.mat. from file dis.dyn_4 nqs= 6 q= 0.25000000 0.43301270 0.00000000 q= 0.25000000 -0.43301270 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= -0.25000000 -0.43301270 0.00000000 q= -0.25000000 0.43301270 0.00000000 q= 0.50000000 0.00000000 0.00000000 reading dyn.mat. from file dis.dyn_5 nqs= 2 q= 0.00000000 0.00000000 0.23408280 q= 0.00000000 0.00000000 -0.23408280 reading dyn.mat. from file dis.dyn_6 nqs= 6 q= 0.25000000 0.14433760 0.23408280 q= 0.25000000 -0.14433760 -0.23408280 q= -0.25000003 0.14433755 0.23408280 q= 0.00000003 -0.28867515 0.23408280 q= -0.25000003 -0.14433755 -0.23408280 q= 0.00000003 0.28867515 -0.23408280 reading dyn.mat. from file dis.dyn_7 nqs= 6 q= 0.50000000 0.28867510 0.23408280 q= 0.50000000 -0.28867510 -0.23408280 q= -0.49999997 0.28867515 0.23408280 q= -0.00000003 -0.57735025 0.23408280 q= -0.49999997 -0.28867515 -0.23408280 q= -0.00000003 0.57735025 -0.23408280 reading dyn.mat. from file dis.dyn_8 nqs= 12 q= 0.25000000 0.43301270 0.23408280 q= 0.25000000 -0.43301270 -0.23408280 q= -0.50000000 0.00000000 0.23408280 q= 0.25000000 -0.43301270 0.23408280 q= -0.50000000 0.00000000 -0.23408280 q= 0.25000000 0.43301270 -0.23408280 q= -0.25000000 -0.43301270 -0.23408280 q= -0.25000000 0.43301270 0.23408280 q= 0.50000000 0.00000000 -0.23408280 q= -0.25000000 0.43301270 -0.23408280 q= 0.50000000 0.00000000 0.23408280 q= -0.25000000 -0.43301270 0.23408280 reading dyn.mat. from file dis.dyn_9 nqs= 1 q= 0.00000000 0.00000000 0.46816550 reading dyn.mat. from file dis.dyn_10 nqs= 6 q= 0.25000000 0.14433760 0.46816550 q= 0.25000000 -0.14433760 -0.46816550 q= -0.25000003 0.14433755 0.46816550 q= 0.00000003 -0.28867515 0.46816550 q= -0.25000003 -0.14433755 -0.46816550 q= 0.00000003 0.28867515 -0.46816550 reading dyn.mat. from file dis.dyn_11 nqs= 3 q= 0.50000000 0.28867510 0.46816550 q= 0.50000000 -0.28867510 -0.46816550 q= -0.00000003 -0.57735025 0.46816550 reading dyn.mat. from file dis.dyn_12 nqs= 6 q= 0.25000000 0.43301270 0.46816550 q= 0.25000000 -0.43301270 -0.46816550 q= -0.50000000 0.00000000 0.46816550 q= -0.25000000 -0.43301270 -0.46816550 q= -0.25000000 0.43301270 0.46816550 q= 0.50000000 0.00000000 -0.46816550 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from init : error # 1 missing q-point(s)! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I don't know where the problems emerge.Could you give me some hints on possible causes of such problem and how to fix it? Thanks very much in advance for your kind help... qpoints are generated by kpoints.x. as follows:4*4*4 grid
 12
 1 0.0000000 0.0000000 0.0000000 1.00
 2 0.2500000 0.1443376 0.0000000 6.00
 3 0.5000000 0.2886751 0.0000000 3.00
 4 0.2500000 0.4330127 0.0000000 6.00
 5 0.0000000 0.0000000 0.2340828 2.00
 6 0.2500000 0.1443376 0.2340828 12.00
 7 0.5000000 0.2886751 0.2340828 6.00
 8 0.2500000 0.4330127 0.2340828 12.00
 9 0.0000000 0.0000000 0.4681655 1.00
 10 0.2500000 0.1443376 0.4681655 6.00
 11 0.5000000 0.2886751 0.4681655 3.00
 12 0.2500000 0.4330127 0.4681655 6.00
~
Thank you for your help
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