[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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> Today's Topics:
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> 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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> ------------------------------
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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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