Thanks Sir I am trying to compile with Intel Compilers (Intel Compose XE 12 the free version) but I recieve an error during configuration, that the
configure: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler ifort was detected configure: WARNING: assuming F90=gfortran, discarding ifort I believe this is not good; So I am trying to download Intel Parallel Studio (Is this the one that will help solve the problem for mpi90 issue ??) Also Since I have installed the MKL libraries now the configuration shows The following libraries have been found: BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK_LIBS= FFT_LIBS= I mean the libraries that have come with QE are not used. Is that fine or do I specify them too ?? Thanks for your help Regards Raghuvir ----- Original Message ----- From: <pw_forum-requ...@pwscf.org> To: <pw_forum at pwscf.org> Sent: Wednesday, August 31, 2011 1:07 PM Subject: Pw_forum Digest, Vol 50, Issue 74 > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Installation ERROR (Paolo Giannozzi) > 2. Re: problem in lderiv curves for Sr (Lorenzo Paulatto) > 3. Problem with Bi2Se3 SCF converge (WF) > 4. problems with STM simulation ( Cao TF ) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 30 Aug 2011 21:21:07 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Installation ERROR > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <C525C6A5-6974-4B8C-B6AD-EA292E6D8AF1 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Aug 30, 2011, at 20:06 , raghuvir at bcpindia.org wrote: > >> I have recently tried to install quantum espresso [...] >> using root > > looks like a bad idea to me. Just install as a user, copy executables > in a public area > >> # FROM IOTK LIBRARY, VERSION 1.2.0 >> # UNRECOVERABLE ERROR (ierr=1) > > this is a well-known problem with gfortran not compiling iotk > properly, apparently. You need to try a different compiler, > as explained in the user guide > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 2 > Date: Tue, 30 Aug 2011 23:46:12 +0200 > From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] problem in lderiv curves for Sr > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <op.v01qrazq5jfbqb at paulax> > Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes > > In data 30 agosto 2011 alle ore 17:57:18, karan deep > <karandeepster at gmail.com> ha scritto: >> anther problem is when u keep on decring the value of rlderiv then theses >> divergences comes in energy range of {0 -2}, and two curves ( all >> electron >> ld , pseudo ld ) do not overlap. then is this potential correct. > > It does not look correct, but I you just did not add enough projectors > yet, and the radius of lrderis is too small (it should be slightly larger > then every cutoff radius)... > > -- > Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ------------------------------ > > Message: 3 > Date: Wed, 31 Aug 2011 10:37:31 +0800 > From: "WF" <windbellklbh at gmail.com> > Subject: [Pw_forum] Problem with Bi2Se3 SCF converge > To: <pw_forum at pwscf.org> > Message-ID: <000f01cc6786$f1cffc80$d56ff580$@gmail.com> > Content-Type: text/plain; charset="us-ascii" > > Hello everyone, > > I am doing calculation of Bi2Se3 with vdW-DF functional, but it > really hard to converge. After several iterations it keeps to prompt things > like: > > > > iteration # 58 ecut= 60.00 Ry beta=0.70 > > CG style diagonalization > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > > > and will not converge in 1000 iteration. > > > > But the calculation of LDA and PBE can converge, however. All > pseudo-potential is generated by ld1.x with same parameters except > functional. > > > > I have tried to change some parameter in SCF but it doesn't seem to > be helpful. Is there any suggestion for this problem? > > > > Thanks. > > > > F,Wu > > > > ----------------------------------------------------------- > > F, Wu > > College of Chemistry and Molecular Engineering > > Peking University > > ---------------------------------------------------------- > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110831/72173adc/attachment.html > > > ------------------------------ > > Message: 4 > Date: Wed, 31 Aug 2011 14:27:34 +0800 > From: " Cao TF " <tfcao at theory.issp.ac.cn> > Subject: [Pw_forum] problems with STM simulation > To: " pw_forum " <pw_forum at pwscf.org> > Message-ID: <20110831062734.2261.qmail at ms.hfcas.ac.cn> > Content-Type: text/plain; charset="utf-8" > > Dear QE users > I want to get the STM image of hydrogen chemisorbed on graphene.As it > required,I have down the SCF and NSCF calculation. When I try to get the STM > image with pp.x, it gives the follow errors. Here I also give my input > file,and hope that you can give me some suggestions. > &INPUTPP > prefix = 'graphene', > outdir ='./tmp' , > filplot = 'graphene-1.0' , > sample_bias = 0.068d0 , > plot_num = 5 , > / > &PLOT > nfile = 1, > filepp(1) = 'graphene_1.0', > weight(1) = 1.0 , > iflag = 3, > output_format= 5, > fileout = 'graphene_1.0.xsf', > e1(1)=1,e2(1)=0,e3(1)=0, > e1(2)=0,e2(2)=1,e3(2)=0, > e1(3)=0,e2(3)=0,e3(3)=1, > x0(1)=0,x0(2)=0,x0(3)=0.5, > / > The output file > > Program POST-PROC v.4.2.1 starts on 31Aug2011 at 13:51:14 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please acknowledge > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org", > in publications or presentations arising from this work. More details at > http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized > file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized > > negative rho (up, down): 0.724E-04 0.103E-03 > > Calling punch_plot, plot_num = 5 > > negative rho (up, down): 0.724E-04 0.103E-03 > SPIN UP > > workfunction = -32.0771 +- 18.6272 eV > without exchcorr = -16.8136 +- 15.4478 eV > SPIN DOWN > > workfunction = -31.9865 +- 18.6314 eV > without exchcorr = -16.8136 +- 15.4478 eV > > Work function written on file workf > Planar mean charge written on file charge > Use the true wfcs > Sample bias = 0.9252 eV > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from davcio : error # 10 > error while reading from file > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > ~ > > > ~ > > > ~Research laboratory for Computational Materials Science. Institute of Solid > State Physis. CAS > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110831/6bae50f9/attachment-0001.htm > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 50, Issue 74 > **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110831/0dfbe07e/attachment-0001.htm