[Pw_forum] Installation ERROR

Raghuvir R S Pissurlenkar raghuvir at bcpindia.org
Wed Aug 31 15:18:35 CEST 2011


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 ----- 
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To: <pw_forum at pwscf.org>
Sent: Wednesday, August 31, 2011 1:07 PM
Subject: Pw_forum Digest, Vol 50, Issue 74


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> 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
> 
> ----------------------------------------------------------
> 
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> ------------------------------
> 
> 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                                                                                                                                                                                 
> 
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