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