Hi Paolo, It finally gets done! THANK YOU! Thank you for your good patience.
all best Kan -----原始邮件----- 发件人:"Paolo Giannozzi" <[email protected]> 发送时间:2020-04-29 16:32:52 (星期三) 收件人: [email protected] 抄送: 主题: Re: Re: Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation "make pp" On Wed, Apr 29, 2020 at 10:31 AM <[email protected]> wrote: Hello Paolo, Does it mean I should do it from ./configure? I have tried 'make install' to regenerate the pw2bgw.x in bin directory. It still does not work. -----原始邮件----- 发件人:"Paolo Giannozzi" <[email protected]> 发送时间:2020-04-29 16:24:16 (星期三) 收件人:[email protected] 抄送: 主题: Re: Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation You need to recompile - PG On Wed, Apr 29, 2020 at 10:22 AM <[email protected]> wrote: Hello Paolo, I still have the problem after I did the revision as below: Or if I need to recompile the QE after revising the pw2bgw.f90 file? Kan -----原始邮件----- 发件人:"Paolo Giannozzi" <[email protected]> 发送时间:2020-04-29 14:33:23 (星期三) 收件人: "Quantum ESPRESSO users Forum" <[email protected]> 抄送: 主题: Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation You just need to edit a single line: $ diff espresso/qe-6.5/PP/src/pw2bgw.f90 ~/q-e-dev/PP/src 1353c1353 < IF ( nspin==2 ) CALL rhoz_or_updw(rho, 'r_and_g', 'updw_rhoz') --- > IF ( nspin==2 ) CALL rhoz_or_updw(rho, 'only_g', '->updw') Paolo On Wed, Apr 29, 2020 at 8:19 AM <[email protected]> wrote: I have compiled the QE6.5 this morning which should be the latest version in the GitLab. Whereas still the same error report has occurred. Please see the files in the attachment. all best Kan Zhang -----原始邮件----- 发件人:[email protected] 发送时间:2020-04-29 09:48:41 (星期三) 收件人:[email protected] 抄送:[email protected] 主题: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation Hello, thank you, first. Does this error has been fixed in version 6.5? I read the release log, but do not notice the referring to this error. Or, a fixed version of pw2bgw.f90 is only replacing the original one is OK? If it is possible, I want this way, cause the compile time is too long. All best, ----------------------------------- Hello, this bug should have been fixed a few months ago: https://lists.quantum-espresso.org/pipermail/developers/2020-January/002159.html Please try your job with the develop version of qe available on gitlab. Best regards | | 本邮件及其附件含有发送给特定个人和用于特定目的的信息。如果您不是预期的收件人，请立即删除本邮件并通知发件人。严禁任何非预期的收件人使用、传播、分发或复制本邮件或其附件。 This email and its attachments may contain confidential information intended for a specific individual and purpose. If you are not the intended recipient, you should delete this email and notify the sender immediately. Any use, dissemination, distribution, or copying of this email or its attachments by persons other than the intended recipient(s), is strictly prohibited. | | | 本邮件及其附件含有发送给特定个人和用于特定目的的信息。如果您不是预期的收件人，请立即删除本邮件并通知发件人。严禁任何非预期的收件人使用、传播、分发或复制本邮件或其附件。 This email and its attachments may contain confidential information intended for a specific individual and purpose. If you are not the intended recipient, you should delete this email and notify the sender immediately. Any use, dissemination, distribution, or copying of this email or its attachments by persons other than the intended recipient(s), is strictly prohibited. | _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 | | 本邮件及其附件含有发送给特定个人和用于特定目的的信息。如果您不是预期的收件人，请立即删除本邮件并通知发件人。严禁任何非预期的收件人使用、传播、分发或复制本邮件或其附件。 This email and its attachments may contain confidential information intended for a specific individual and purpose. If you are not the intended recipient, you should delete this email and notify the sender immediately. Any use, dissemination, distribution, or copying of this email or its attachments by persons other than the intended recipient(s), is strictly prohibited. | -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 | | 本邮件及其附件含有发送给特定个人和用于特定目的的信息。如果您不是预期的收件人，请立即删除本邮件并通知发件人。严禁任何非预期的收件人使用、传播、分发或复制本邮件或其附件。 This email and its attachments may contain confidential information intended for a specific individual and purpose. If you are not the intended recipient, you should delete this email and notify the sender immediately. Any use, dissemination, distribution, or copying of this email or its attachments by persons other than the intended recipient(s), is strictly prohibited. | -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
