Re: [Wien] mbjlda approximation and experimental lattice constant
I have a doubt regarding your meaning of LSDAmBJ potential. In your paper physical review b 85,205108(2012) eq. 1 (mBJ exchange potential) contains a parameter c, which is invesely propotional to square root of Vcell: the unit cell volume. Which means it is related to lattice constant. Would you please clear my doubt. Regards Dr. J. Maibam --Original message-- From: f.t...@pci.uzh.ch To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Date: Monday, April 22, 2013 8:48:40 AM GMT+0200 Subject: Re: [Wien] mbjlda approximation and experimental lattice constant MBJLDA is only a potential not an energy functional, therefore there is no MBJLDA lattice constant. Choose either the lattice constant obtained from a standard functional (LDA or GGA) or from experiment. F. Tran -wien-boun...@zeus.theochem.tuwien.ac.at wrote: - To: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at From: Sahra Sahraii Sent by: wien-boun...@zeus.theochem.tuwien.ac.at Date: 04/21/2013 09:23PM Subject: [Wien] mbjlda approximation and experimental lattice constant Dear WIEN2k experts I want to use the mbjlda approximation to obtain the band structure of a semiconductor compound, but I don’t know how I can choose the lattice constant. when I studied some articles about this compound, I found that the experimental lattice constant is chosen when the mbjlda approximation is used, Is it a force ( using the experimental lattice constant during the mbjlda approximation) or I can obtain the optimized lattice constant and then calculate the band structure using this lattice constant? Best Regards sahra sahraii ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochemtuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Tr : elastic
Use the elastic calculation packages available in the wien2k unsupported goodies -- Sent from my Nokia phone --Original message-- From: Mourad Karima mounirwie...@yahoo.fr To: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wednesday, March 20, 2013 7:14:35 PM UTC Subject: [Wien] Tr : elastic Respected Prof.PBalha sir and all wien2k users how to install the program genetempl to calculate the properties? elastic - thanks ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] SIGSEGV fault error with mBJ
Dear?support ?I tried to calculate the TiC simply for test. The scf cycle completes without any error. While the mBJ encounters the following type of error LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw0 0040519B c3fft_1_ 119 fftpack_helpers.f lapw0 00415128 fftpack_mp_c3fft_ 397 fft_modules.F lapw0 0048B865 vresp_106 vresp.F lapw0 004A239D xcpot3_ 147 xcpot3.F lapw0 0046664E MAIN__ 1935 lapw0.F lapw0 004039BC Unknown Unknown Unknown libc.so.6 003D1C01EC5D Unknown Unknown Unknown lapw0 004038B9 Unknown Unknown Unknown stop error My computer is i3 hp desktop. I used intel fortran composer xe (l_fcompxe_2013.1.117.tgz) and wien2k 12. And my operating system is centos6. Help required. Thanks Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130319/b15e2402/attachment.htm
[Wien] LAPW0 error
Dear?support, I tried to calculate the mBJ potential for GaAs in in zinc-blende structure. I got the following error msg in LAPW0 hup: Command not found. LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw0 0804BA12 c3fft_1_ 119 fftpack_helpers.f lapw0 080568AF fftpack_mp_c3fft_ 397 fft_modules.F lapw0 080BECEF vresp_ 106 vresp.F lapw0 080D1E6C xcpot3_ 147 xcpot3.F lapw0 080A09A6 MAIN__ 1935 lapw0.F lapw0 0804A4E4 Unknown Unknown Unknown libc.so.6 400A24D3 Unknown Unknown Unknown stop errorHelp required.? Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/b867b729/attachment.htm
[Wien] fftw3 include files
Are thesese version 3.3.2 and version 3.3.3 fftw3 library files? Yours sincerely Jameson Maibam From: Gavin Abo gsabo at crimson.ua.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, 28 January 2013 3:44 PM Subject: [Wien] fftw3 include files I just want to mention that, in Wien2k 12.1, SRC_lapw0 contains include files from fftw3 such as fftw3.f03 and fftw3-mpi.f03.? I believe these are from version 3.3.2.? For version 3.3.3 (or a future version), the include files have changed.? Perhaps this might cause a problem on only some systems if the 3.3.3 library is used with the 3.3.2 include files. Option 1: Try copying the include files from 3.3.3 into SRC_lapw0 to replace the 3.3.2 files Option 2: Try renaming, moving, or deleting all the 3.3.2 include files in SRC_lapw0 and add the library path to the location of the include files in the compile settings Prof. Blaha, perhaps this might explain the problem you mentioned having with parallel fftw3. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/86856529/attachment.htm
[Wien] elastic constants of magnetic materials
Dear support, is it necessary to perform magnetic calculation for getting elastic constants of magnetic materials. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130104/dcdaa418/attachment.htm
[Wien] x sgroup
Dear prof.? Peter Blaha I am facing a problem in x sgroup of orthombhic phase CaTiO3, space group 62 Pbnm. Please suggest Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121003/d80edc81/attachment.htm
[Wien] Electron density plots
Dear wien2k users, in the user guide of wien2k page no 21 it is written thatInspection of TiC.scf1 and TiC.scf2 should allow you to select an EMIN value to eliminate the Ti 3s and 3p semicore statesI think some more?information is required to make me understand this procedure. Somebody please help. Thanks in advance. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120911/7146c9b4/attachment.htm
[Wien] wien2venus.py
Dear wien2k users. I want to visualise the charge density with the help of VESTA. For that I have downloaded VESTA 3 and wien2venus.py.? At the website of wien2venus.py http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html it is mention that You must put wien2kvenus.py in a directory included in PATH. Can anyone tell me the meaning of this. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120910/c43f86a6/attachment.htm
[Wien] Okay to combine mBJ, spinorbit, and LDA+U?
Dear sir, please suggest suitable exchange correlation?for ZrO2 in monoclinic structure. Its reported band gap using GoWo is 5.34eV . My experimental groups got 5.5eV. Yours sincerely Jameson Maibam - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Cc: Sent: Saturday, 18 August 2012 10:15 PM Subject: Re: [Wien] Okay to combine mBJ, spinorbit, and LDA+U? Yes, the Zn-3d states are very localized (like the 4f) and some U (much smaller than what you would use in GGA+U) will give you the experimental gap. Alternatively you can use modified mBJ parameters (PRB 85, 155109) which are tailored more towards semiconductors (gaps below 5 eV) and bring the ZnO gap above 3.2 eV. Am 18.08.2012 18:27, schrieb Kamil Klier: Thanks Fabien, Indeed the match between MBJLDA theory and experiment (Fig. 1 in the quoted paper) is excellent. However, the bandgap of ZnO is underpredicted by mBJ only, reading from Fig. 1 ca. 2.8 eV.? This would render zinc oxide colored in the visible region, but pure ZnO is white, in accord with experimental bandgap 3.2 - 3.4 eV.? Moreover, the Zn3d_10 (filled) narrow band falls below the O2p valence band (from VB XPS) while a quick calculation with MBJLDA results in blending of O2p and Zn3d.? Is it possible that in the ZnO case the U (say U_eff = 0.46 Ry) would help a bit as follows: it would push the Zn3d down and improve the bandgap - unless of course there are theoretical reasons why mBJ and U should be in conflict.? That does not seem to be the case, however, for 4f orbitals. Best regards, Kamil Klier Quoting tran at theochem.tuwien.ac.at: Yes, mBJ alone is already ok for NiO: http://prl.aps.org/abstract/PRL/v102/i22/e226401 So, adding U is not a good idea. On Sat, 18 Aug 2012, Kamil Klier wrote: The Wien example for NiO uses U_eff = 0.52 Ry for the Ni3d orbitals. Would that mean that using subsequent mBJ potential for 'improvement of bandgap of NiO' is not appropriate or at least is an overkill? Best regards, Kamil Klier Quoting Peter Blaha pblaha at theochem.tuwien.ac.at: mBJ+U is appropriate for 4f systems only (because mBJ is too weak to fully localize the 4f electrons). Do not use it for d-electrons. mBJ is made to give a good bandstructure. We have evidence, that the resulting electron density is too ionic, thus a force optimization using MSR1a could be problematic (although it could be better than GGA in some cases (with 3d electrons - Jahn-Teller distortions). Eventually, MSR1a with the original BJ potential (c=1) is physically more justified, sind original BJ is an approximation to OEP (optimized effective potential), which should be close to the exact local exchange-only potential. (Note that an exact exchange potential + LDA-correlation can be much more wrong than plain LDA ! for certain cases, because we miss the error cancellation) before doing Spin-orbit calculations, I'd remove case.in0_ggr and use the case.grr file from the scf-mBJ calculation without SO. I do not trust the kinetic energy densities with SO. Am 16.08.2012 22:15, schrieb Laurence Marks: If it is a decent insulator I would do LDA+U directly; often it converges better and since the lattice parameter and forces change you do not gain much by first doing LDA/GGA. Normally LDA+U is stable, often more stable that LDA/GGA. Volume optimization should be done first, then min_lapw or MSR1a. Better is to do MSR1a or min_lapw at each volume. Then add -so, mBJ as appropriate with the optimized positions. However, I not sure if mBJ+U is appropriate (I doubt that it is). It might be that LDA+U positions are a better approximation for mBJ, not sure. One way is to minimize the forces with mBJ using MSR1a (not min_lapw/PORT) and compare them to LDA+U. If they are the same then you are in good shape, needs testing. Maybe someone has N.B., it is completely fine to minimize positions in mBJ using MRS1a -- do not use min_lapw/PORT, it will not be correct. MSR1a does not care that the energy is incorrect whereas min_lapw/PORT does. On Thu, Aug 16, 2012 at 2:44 PM, Jeff Spirko spirko at lehigh.edu wrote: Is it okay to use spinorbit and LDA+U with mBJ? I would guess it is done like this: * Check that forces 10 mRy/au with plain LDA or GGA.? Reduce via min_lapw. * Volume optimization (if desired) with plain LDA or GGA to reduce absolute pressure. * Set up LDA+U (Sec 4.5.6) and use -orb flag from now on. * Need to converge LDA+U??? * Follow mBJ instructions (Sec 4.5.9). * After mBJ+LDA+U is converged, follow spinorbit instructions (Sec 4.5.5). * For spinpolarized, check whether atoms became nonequivalent (affects case.inso, case.inorb, ? ? case.indmc, case.in1c, basically any input file with atom lists or indices) * touch .fulldiag (necessary
[Wien] Okay to combine mBJ, spinorbit, and LDA+U?
What I mean is if you suggest?modified mBJ parameters (PRB 85, 155109) for semiconductors (gaps below 5 eV), what will be suitable for semiconductors whose band gaps are above 5 eV. I tried mBJ and got below 5eV. What is your opinion in this case? Yours sincerely Jameson Maibam - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Cc: Sent: Saturday, 18 August 2012 10:42 PM Subject: Re: [Wien] Okay to combine mBJ, spinorbit, and LDA+U? Read the paper Am 18.08.2012 18:59, schrieb Jameson Maibam: Dear sir, please suggest suitable exchange correlation for ZrO2 in monoclinic structure. Its reported band gap using GoWo is 5.34eV . My experimental groups got 5.5eV. Yours sincerely Jameson Maibam - Original Message - From: Peter Blaha pblaha at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Cc: Sent: Saturday, 18 August 2012 10:15 PM Subject: Re: [Wien] Okay to combine mBJ, spinorbit, and LDA+U? Yes, the Zn-3d states are very localized (like the 4f) and some U (much smaller than what you would use in GGA+U) will give you the experimental gap. Alternatively you can use modified mBJ parameters (PRB 85, 155109) which are tailored more towards semiconductors (gaps below 5 eV) and bring the ZnO gap above 3.2 eV. Am 18.08.2012 18:27, schrieb Kamil Klier: ? Thanks Fabien, ? ? Indeed the match between MBJLDA theory and experiment (Fig. 1 in the quoted paper) is excellent. ? ? However, the bandgap of ZnO is underpredicted by mBJ only, reading from Fig. 1 ca. 2.8 eV.? This would render zinc oxide colored in the visible region, but pure ZnO is ? white, in accord with experimental bandgap 3.2 - 3.4 eV.? Moreover, the Zn3d_10 (filled) narrow band falls below the O2p valence band (from VB XPS) while a quick ? calculation with MBJLDA results in blending of O2p and Zn3d.? Is it possible that in the ZnO case the U (say U_eff = 0.46 Ry) would help a bit as follows: it would push the ? Zn3d down and improve the bandgap - unless of course there are theoretical reasons why mBJ and U should be in conflict.? That does not seem to be the case, however, for 4f ? orbitals. ? ? Best regards, ? ? Kamil Klier ? ? Quoting tran at theochem.tuwien.ac.at mailto:tran at theochem.tuwien.ac.at: ? ? Yes, mBJ alone is already ok for NiO: ? http://prl.aps.org/abstract/PRL/v102/i22/e226401 ? So, adding U is not a good idea. ? ? On Sat, 18 Aug 2012, Kamil Klier wrote: ? ? The Wien example for NiO uses U_eff = 0.52 Ry for the Ni3d orbitals. ? ? Would that mean that using subsequent mBJ potential for 'improvement of ? bandgap of NiO' is not appropriate or at least is an overkill? ? ? Best regards, ? ? Kamil Klier ? ? Quoting Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at: ? ? mBJ+U is appropriate for 4f systems only (because mBJ is too weak to fully ? localize the 4f electrons). Do not use it for d-electrons. ? ? mBJ is made to give a good bandstructure. We have evidence, that the ? resulting ? electron density is too ionic, thus a force optimization using MSR1a could ? be problematic (although it could be better than GGA in some cases (with 3d ? electrons - Jahn-Teller distortions). ? Eventually, MSR1a with the original BJ potential (c=1) is physically more ? justified, sind original BJ is an approximation to OEP (optimized effective ? potential), ? which should be close to the exact local exchange-only potential. ? (Note that an exact exchange potential + LDA-correlation can be much more ? wrong than plain LDA ! for certain cases, because we miss the error ? cancellation) ? ? before doing Spin-orbit calculations, I'd remove case.in0_ggr and use the ? case.grr file from the scf-mBJ calculation without SO. I do not trust ? the kinetic energy densities with SO. ? ? ? Am 16.08.2012 22:15, schrieb Laurence Marks: ? If it is a decent insulator I would do LDA+U directly; often it ? converges better and since the lattice parameter and forces change you ? do not gain much by first doing LDA/GGA. Normally LDA+U is stable, ? often more stable that LDA/GGA. Volume optimization should be done ? first, then min_lapw or MSR1a. Better is to do MSR1a or min_lapw at ? each volume. ? ? Then add -so, mBJ as appropriate with the optimized positions. ? However, I not sure if mBJ+U is appropriate (I doubt that it is). It ? might be that LDA+U positions are a better approximation for mBJ, not ? sure. One way is to minimize the forces with mBJ using MSR1a (not ? min_lapw/PORT) and compare them to LDA+U. If they are the same then ? you are in good shape, needs testing. Maybe someone has ? ? N.B., it is completely fine to minimize positions in mBJ using MRS1a ? -- do not use min_lapw/PORT, it will not be correct. MSR1a does not ? care
[Wien] compilation problem
Choose I for the compiling option, download the attatched file for licence. ? Good luck Jameson From: AJAY SINGH VERMA ajay_phy at hotmail.com To: wien zeus wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, 7 August 2012 11:14 AM Subject: [Wien] compilation problem sir as? i have 12.1 version of compiler but it doesn't come? in the option I??? Linux (Intel ifort 12.0 compiler + mkl ) J??? Linux (Intel ifort 9 or 10 compiler + mkl 9.0 ) K??? Linux (Intel ifort 11.0 compiler + mkl ) K1?? Linux (Intel ifort 11.1 compiler + mkl ) A??? AIX V??? Linux (gfortran compiler + gotolib) G??? GENERIC (should work on any platform) L??? Linux (PGI compiler) P??? Linux (Pathscale compiler) W??? Linux (G95 compiler + gotolib) S??? SGI (Origin)??? S1?? SGI Altix 350/3000 with Intel 7.1 compiler) U??? SUN L1?? Linux (Lahey LF97 compiler) M??? Mac?? (mac g4 + absoft compiler) and i select the I this is i think wrong but to correct? it i change the linker flag and the libraries... will u plzz tell me that which libraries are of the very much importance i.e we can skip to write others in R option. thank u ajay ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120807/266165cb/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: NCOM_L_CMP_FOR_NR2M-79TG52W4.lic Type: application/octet-stream Size: 371 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120807/266165cb/attachment.dll
[Wien] Wien2k 12
It was my mistake that I downloaded the executable tar file. Now I got it in the complete source code. Thank you, Jameson Maibam - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Cc: Sent: Wednesday, 25 July 2012 7:14 PM Subject: Re: [Wien] Wien2k 12 It has an? expand_lapw.gz which is unzipped by? gunzip *.gz Am 25.07.2012 11:16, schrieb Jameson Maibam: Dear Prof Blaha, the new upgraded WIEN2k 12 does not have the executable file (expand_lapw). Is it replaced by another name. Yours sincerely Jameson Maibam Assam University ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300? ? ? ? ? ? FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at? ? WWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/c0f0cf2e/attachment.htm
[Wien] wien2k 12
Dear Prof Blaha I tried to run TiC in the wien2k 12 in my hp proliant ml110 using centos 6. After reading the mail posted by Gavin Abo and your reply I put the three subroutines? (eramps.f, fft_modules.F fftpack_helpers.f) and recompiled. I got the following error: ?LAPW0 END ?LAPW1 END ?LAPW2 END ?CORE? END ?MIXER END ec cc and fc_conv 0 0 1 in cycle 2??? ETEST: 0?? CTEST: 0 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image? PC??? Routine??? Line??? Source? ??? lapw0? 004268FC? energy_?? 175? energy.F lapw0? 0045BB83? MAIN__?? 1971? lapw0.F lapw0? 004039FC? Unknown?? Unknown? Unknown libc.so.6? 2B8EA77CEC5D? Unknown?? Unknown? Unknown lapw0? 004038F9? Unknown?? Unknown? Unknown ? ?? stop error In the latest mails, options of linking for parallel mode are discussed. Is there any options needed for non parallel mode. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/a4d99f91/attachment.htm
[Wien] Wien2k 12
Dear Prof Blaha, the new upgraded WIEN2k 12 does not have the executable file (expand_lapw). Is it replaced by another name. Yours sincerely Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120725/95ae2966/attachment.html
[Wien] Initializing Problem
Have you tried set automatically rmt. reduce it by 3-4%.
Jameson Maibam
Assam University
From: Sudipta Kanungo kanungo.phy at gmail.com
To: Wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, 19 July 2012 11:40 AM
Subject: [Wien] Initializing Problem
I am facing a problem in initializing
stage. In the step of selecting energy to separate core
valence, even a selecting the maximum allowed energy -10.0 ry , shows
WARNING.
+
SELECT ENERGY to separate
core and valence states:
recommended: -6.0 Ry
(check how much core charge leaks out of MT-sphere)
-10.0
LSTART ENDS
0.586u 0.047s 0:06.98
8.8%0+0k 0+0io 0pf+0w
WARNING For good
atomic total energies you
WARNING For good
atomic total energies you
WARNING For good
atomic total energies you
WARNING For good
atomic total energies you
WARNING For good
atomic total energies you
check in
ZnVOPO.outputst how much core charge leaks out
eventually you need
to select a smaller ECORE or larger spheres
+++
But in the case.outputst file maximum leaked charge is
0.0063 in one element and others are? less than 0.03.?
++
?TOTAL CHARGE in sigma FOR SPIN??? 2 INSIDE SPHERE:
? 0.000E+000
?TOTAL CORE-CHARGE:?? 10.00
?TOTAL CORE-CHARGE INSIDE SPHERE: 10.00
?TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.00
TOTAL CHARGE in sigma FOR SPIN??? 2 INSIDE SPHERE:
? 0.000E+000
?TOTAL CORE-CHARGE:?? 10.00
?TOTAL CORE-CHARGE INSIDE SPHERE:? 9.97
?TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.03
TOTAL CHARGE in sigma FOR SPIN??? 2 INSIDE SPHERE:
? 0.000E+000
?TOTAL CORE-CHARGE:??? 4.00
?TOTAL CORE-CHARGE INSIDE SPHERE:? 3.993674
?TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.006326
-
TOTAL CHARGE in sigma FOR SPIN??? 2 INSIDE SPHERE:
? 0.000E+000
?TOTAL CORE-CHARGE:??? 2.00
?TOTAL CORE-CHARGE INSIDE SPHERE:? 1.98
?TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.02
+++
Also it recommend to decrease the
energy further [which is not possible] or increase RMT.
But when I am trying to increase the
RMT, even an increase of 0.01 in RMT {1.38 is increased to
1.39} shows an error in the distance among the atoms.
+
ATOM 4 O 4
ATOM 3 P 3
RMT( 4)=1.38000 AND RMT( 3)=1.39000
SUMS TO 2.77000 LT.
NN-DIST= 2.96517
ERROR !!!
RMT( 5)=1.38000 AND RMT( 3)=1.39000
SUMS TO 2.77000 GT
NNN-DIST= 2.76940
+++
So can you suggest me any way out of
this problem.
--
Sudipta Kanungo
Senior Research Fellow
Computational Material Science Division
S.N Bose National Centre for Basic Sciences
Block-JD, Sector-III ,Salt Lake
West Bengal. India
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[Wien] Error during scf cycle
Dear, Dr. Sadhna Singh
I have also experienced such type of errors some days earlier. It is better to
use intel fortran composer update 3 instead of update 11. It may be necessary
to give a processor-specific
optimization option in the
compiler settings instead of
-xHost as suggested by Gavin Abo (check wien mailing list).
?
The following is useful in determining
the processor's generation:
http://www.intel.com/content/www/us/en/processors/processor-numbers.html
Jameson
?
From: Dr.Sadhna Singh drsadhna.hpl at gmail.com
To: wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, 18 July 2012 11:44 AM
Subject: [Wien] Error during scf cycle
Dear Wien2k Users and Developers,
I have installed Wien2k 11.1 on an Intel xeon processor based hp machine with
linux redhat 6 and used noncommercial version of fortran+ mkl compiler
l_fcompxe_intel64_2011.11.339.
But during the scf cycle it shows the following error:
LAPW0 END
?LAPW1 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image? PC??? Routine??? Line???
Source
lapw2? 0048D8C7? sphbes_??? 65? sphbes.f
lapw2? 0045091B? harmon_??? 13? harmon.f
lapw2? 0045E62D? l2main_?? 671?
l2main_tmp_.F
lapw2? 00474018? MAIN__??? 564? lapw2_tmp_.F
lapw2? 00403CBC? Unknown?? Unknown? Unknown
libc.so.6? 0036F401EC5D? Unknown?? Unknown? Unknown
lapw2? 00403BB9? Unknown?? Unknown? Unknown
?? stop error
My .bashrc file is given below,
# .bashrc
# User specific aliases and functions
alias rm='rm -i'
alias cp='cp -i'
alias mv='mv -i'
# Source global definitions
if [ -f /etc/bashrc ]; then
??? . /etc/bashrc
fi
source /opt/intel/composer_xe_2011_sp1.11.339/bin/ifortvars.sh intel64
export
LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.11.339/lib/intel64:/opt/intel/composer_xe_2011_sp1.11.339/mkl/lib/intel64/
export MKL_TARGET_ARCH=intel64
export INTEL_LICENSE_FILE=/opt/intel/licenses/*.lic
# added by WIEN2k: BEGIN
#
alias lsi=ls -aslp *.in*
alias lso=ls -aslp *.ou*
alias lsd=ls -aslp *.def
alias lsc=ls -aslp *.cl*
alias lss=ls -aslp *.sc*
alias lse=ls -aslp *.error
alias pslapw=ps -ef |grep lapw
alias cdw=cd /root/WIEN
export OMP_NUM_THREADS=1
export LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.11.339/mkl/lib/intel64/
export EDITOR=emacs
export SCRATCH=./
export WIENROOT=/root/WIEN
export W2WEB_CASE_BASEDIR=/root/WIEN
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave=octave -p $OCTAVE_PATH
#
# added by WIEN2k: END
Waiting for your valuable support and coopertaion. Please do the same.
Sadhna Singh
Barkatullah University
Bhopal.
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] Did Not receive daily emails
In the edit mail option Receive your own posts to the list? Ordinarily, you will get a copy of every message you post to the list. If you don't want to receive this copy, set this option to No. click yes Jameson Maibam From: Sudipta Kanungo kanungo.phy at gmail.com To: Wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, 10 July 2012 5:43 PM Subject: [Wien] Did Not receive daily emails I have registered in the wien forum. But I did not receive the daily emails send by the users. Can you suggest any tips for this problem... Sudipta Kanungo -- Sudipta Kanungo Senior Research Fellow Computational Material Science Division S.N Bose National Centre for Basic Sciences Block-JD, Sector-III ,Salt Lake West Bengal. India ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/c8f77818/attachment.htm
[Wien] Band structure after mBJ potential
Dear wien2k users I have calculated the mBJ potential of monoclinic ZrO2 which has a band gap of ~6.0ev in experimental findings as well as in earlier reported GW calculation with the help of the procedures given in the userguide of wien11.1. ZrO2 with the help of ordinary LSDA?is calculated differently. I have found that the bandstructures of these two looks exactly the same and are naer about 4ev.?It seems that mBJ potential work has no contribution. Kinly help me. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120709/9ecc0827/attachment.htm
[Wien] mBJ calculation
Dear Prof. Gregory I have noticed that the band structure got from ordinary LSDA and mBJ of ZrO2 in monoclinic structure seems exactly the same. And the earlier reported value of band gap of ZrO2 in monoclinic structure with GW did not match at all. I did run lapw1 -band provided in the gui of w2web after using the mBJ potential. Is is to be run in the terminal? Please help Thanks in advance Yours sincerely Jameson Maibam ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120707/c29f0e94/attachment.htm
[Wien] mBJ calculation
ORBITAL:E1_0003: E( 1)=0.2874 LAPW K= 0.25000 0.25000 0.250001:RKM : MATRIX SIZE 1464LOs: 24 RKM= 8.00 WEIGHT= 4.00 PGR: EIGENVALUES ARE::EIG1: -2.9631997 -2.9614956 -2.9607545 -2.9597513 -1.3900559:EIG6: -1.3876024 -1.3860460 -1.3759517 -1.3715795 -1.3704205:EIG00011: -1.3583027 -1.3544577 -1.3519274 -1.3503233 -1.3484535:EIG00016: -1.3454653 -0.7112512 -0.6793659 -0.6726172 -0.6637551:EIG00021: -0.6330967 -0.6311095 -0.6288649 -0.61705230.1613677:EIG00026: 0.19470200.20079970.2045033 0.21979290.2375885:EIG00031: 0.24990020.25577720.2821538 0.29095320.3129684:EIG00036: 0.32516200.35184130.3668857 0.37476040.3858650:EIG00041: 0.40141150.41437080.4243828 0.43075670.4348442:EIG00046: 0.45912750.46120360.4873698 0.79302040.8323672 :EIG00051: 0.84168450.86619770.8809937 0.89670240.9221802:EIG00056: 0.93446380.94630830.9708439 0.99704991.0198908:EIG00061: 1.05427481.06187961.09403231.10305791.1194174:EIG00066: 1.14607441.17427561.18506441.22564001.3066237:EIG00071: 1.33471011.36439981.46809211.50738361.5172594:EIG00076: 1.58012041.62353751.64815241.66470011.7130850:EIG00081: 1.73099071.78616141.81373441.83436761.8553003:EIG00086: 1.87819341.92081441.94609071.98734452.0074213:EIG00091: 2.02169252.04788552.05560192.09414042.1355366:EIG00096: 2.13811122.18993082.20621822.23798202.2474402 :EIG00101: 2.26633532.31410672.35147102.37701182.4226884:EIG00106: 2.42596972.45876862.47916642.4968443 ?:KPT : NUMBER OF K-POINTS: 2:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected:GAP :0.3057 Ry = 4.157 eV (provided you have a proper k-mesh) ? I also want to know which band structure is plotted after running the mBJ potential, i.e, before running mbj or after running mbj or do we have any choice of plotting? Please help Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120706/984f674f/attachment.htm
[Wien] mBJ calculation
Dear Prof. Blaha, I have run the mBJ for ZrO2 in monoclinic structure as per instructed in the userguide. The plotted bandstructure looks exactly the same as tha of calculated by ordinary LDA. It seems taht I am unable to plot the bandstructure of mBJ calculation. Please hepl me. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/487378ad/attachment.htm
[Wien] Error in x irrep
Dear wien2k users and developers, I have installed wien2k 11.1 using intel fortran composer? xe update 3. I have succesfully run the scf of?TiC. When I tried to?plot the bandstructure,?an error occured?while calculation x irrep. forrtl: severe (408): fort: (2): Subscript #1 of the array EE has value 20 which is greater than the upper bound of 19 ? Image? PC??? Routine??? Line??? Source irrep? 0053FBFA? Unknown?? Unknown? Unknown irrep? 0053E775? Unknown?? Unknown? Unknown irrep? 004F5DF6? Unknown?? Unknown? Unknown irrep? 004B9D36? Unknown?? Unknown? Unknown irrep? 004BA189? Unknown?? Unknown? Unknown irrep? 004062BA? chrct_ 41? chrct.f irrep? 004B61DB? MAIN__??? 221? irrep.f irrep? 004036AC? Unknown?? Unknown? Unknown libc.so.6? 00322941EC5D? Unknown?? Unknown? Unknown irrep? 004035A9? Unknown?? Unknown? Unknown 0.251u 0.004s 0:00.31 80.6% 0+0k 3456+48io 16pf+0w error: command?? /home/james/wien2k/irrep irrep.def?? failed Please help me. Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120630/5666e8c6/attachment.htm
[Wien] Problem with wien2k 11
Dear Prof. Blaha, I have installed wien2k11 in my dell core2duo laptop with composer xe 11 update 9 (l_fcompxe_intel64_2011.11.339_1). I can sucessfully run TiC, VC, ScC and similar compounds in fcc structure. But when I tried to calculate ZrO2 in monoclinic structure I got the following error:ZrO2 problem Calculating ZrO2 in /home/james/ZrO2on localhost.localdomain with PID 8700 using WIEN2k_11.1 (Release 14/6/2011) in /home/james/wien2k start (Thu Jun 28 14:24:27 IST 2012) with lapw0 (40/99 to go) cycle 1 (Thu Jun 28 14:24:27 IST 2012) (40/99 to go) lapw0 (14:24:27) 5.979u 0.380s 0:06.37 99.6% 0+0k 0+6320io 0pf+0w lapw1 (14:24:34) Abort (core dumped) 2.369u 0.289s 0:03.73 70.7% 0+0k 1688+5168io 9pf+0w error: command /home/james/wien2k/lapw1 lapw1.def failed stop error In another case I installed wien2k11 in my hp corei3 with composer xe 11.9.2011. In this case even TiC is unable to run. The following message came: LAPW0 ENDforrtl: severe (174): SIGSEGV, segmentation fault occurred stop error Please help me to get me out of these problems. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120628/1e927e9f/attachment.htm
[Wien] LAPW takes too long
Dear wien2k users and developers, I tried to? calculate TiC in my dell inspiron laptop using intel fortran composer 11 and wien2k 11. the scf was completed successfully. But when i tried to calculate bandstructure using x lapw1 -band it takes too much time. the status windows is pink in colour and never end. Please help. Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/0062310e/attachment.htm
[Wien] LAPW1 error
Dear wien2k users and developers I have encountered several error message with wien2k11 using Intel Fortran composer 2011. Calculation of scf of TiC gives the following message LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw1 00431C4D hns_ 364 hns_tmp_.F lapw1 00411A73 calkpt_ 171 calkpt_tmp_.F lapw1 004470D3 MAIN__ 61 lapw1_tmp_.F lapw1 004088BC Unknown Unknown Unknown libc.so.6 0037B541ECDD Unknown Unknown Unknown lapw1 004087B9 Unknown Unknown Unknown stop error I tried again. But this time scf was successful but unable to run x lapw1 -band of bandstructure in the task. The following error message comes: forrtl: severe (24): end-of-file during read, unit 5, file /home/james/TiC1/TiC1.in1c Image PCRoutineLineSource lapw1c 0059997A Unknown Unknown Unknown lapw1c 00598476 Unknown Unknown Unknown lapw1c 004C7170 Unknown Unknown Unknown lapw1c 0048378F Unknown Unknown Unknown lapw1c 00482C97 Unknown Unknown Unknown lapw1c 004A2E81 Unknown Unknown Unknown lapw1c 0044380F inilpw_ 340 inilpw.f lapw1c 004465D3 MAIN__ 42 lapw1_tmp_.F lapw1c 0040892C Unknown Unknown Unknown libc.so.6 0037B541ECDD Unknown Unknown Unknown lapw1c 00408829 Unknown Unknown Unknown 0.004u 0.012s 0:00.14 7.1% 0+0k 4264+16io 19pf+0w error: command /home/james/wien2k/lapw1c lapw1.def failed What might be the cause of this error. please help thanks in advance Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/d1697ff9/attachment.htm
[Wien] problem with wien2k 11
Dear wien2k users and developers, I have successfully compiled wien2k 11 in my hp pavilion core i3 desktop. I have used intel fortran composer_xe_2011_sp1.9.293. but when I tried to run TiC I got the following error message: cycle 1 (Mon Jun 25 15:49:58 IST 2012) (40/99 to go)lapw0 (15:49:58) 1.675u 0.028s 0:02.09 80.8% 0+0k 17480+424io 64pf+0w lapw1 (15:50:00) Bus error (core dumped) 0.321u 0.038s 0:01.03 33.9% 0+0k 16320+664io 75pf+0w error: command /home/doren/wien2k/lapw1 lapw1.def failedstop error Please help to get me out of this error. Thanks in advance Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/17d75263/attachment.htm
[Wien] error in lapw1
Dear WIEN2k users and developers, I tried to calculate ZrO2 in my newly installed wien2k 11. I might have missed something which is not known to me. Which results in the following error message: ?Calculating ZrO2 in /home/james/ZrO2 on localhost.localdomain with PID 8865 using WIEN2k_11.1 (Release 14/6/2011) in /home/james/wien2k start (Sat Jun 9 18:52:45 IST 2012) with lapw0 (40/99 to go) cycle 1 (Sat Jun 9 18:52:45 IST 2012) (40/99 to go) lapw0 (18:52:45) 5.161u 0.395s 0:06.71 82.7% 0+0k 17664+6016io 65pf+0w lapw1 (18:52:51) Abort (core dumped) 3.179u 0.337s 0:05.65 61.9% 0+0k 15624+5168io 72pf+0w error: command /home/james/wien2k/lapw1 lapw1.def failed stop error ? ? What might be the cause of this error. Please help me ? Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120609/3c50ec18/attachment.htm
[Wien] mBJ calculation
Dear WIEN2k users and developers ? I tried to calculate mBJ potential for band gap. It was told in the manual to create a case.inm_versp nad to copy the cp $WIENROOT/SRC templates/case.inm vresp. I copied the src_templates. Then it was instructed to edit case.in0. But I can't find case.in0 in the src_templates. Please help me to find. ? Thanks in advance Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120606/1c58f9c2/attachment.htm
[Wien] problem in wien2k 11 installation
Dear sir ? As per your instruction I type in the terminal? ldd $WIENROOT/lapw0 and I got ? ? ?[root at localhost wien2k]# ldd $WIENROOT/lapw0linux-vdso.so.1 = (0x7fff9cfff000) libmkl_intel_lp64.so = not found libmkl_intel_thread.so = not foundlibmkl_core.so = not found libpthread.so.0 = /lib64/libpthread.so.0 (0x2b843f616000) libm.so.6 = /lib64/libm.so.6 (0x2b843f833000) libiomp5.so = not found libdl.so.2 = /lib64/libdl.so.2 (0x2b843fab7000) libc.so.6 = /lib64/libc.so.6 (0x2b843fcbc000) libgcc_s.so.1 = /lib64/libgcc_s.so.1 (0x2b844005d000) /lib64/ld-linux-x86-64.so.2 (0x2b843f3f4000)? Then I create a?wien2k.conf file containing /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 at cd /etc/ld.so.conf.d and loaded. Then I checked again. This time I got the following: ?[root at localhost wien2k]# ldd $WIENROOT/lapw0 linux-vdso.so.1 = (0x7fff091ff000) libmkl_intel_lp64.so = /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.so (0x2b2c156be000) libmkl_intel_thread.so = /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_thread.so (0x2b2c15e71000) libmkl_core.so = /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_core.so (0x2b2c16ece000) libpthread.so.0 = /lib64/libpthread.so.0 (0x2b2c17f09000) libm.so.6 = /lib64/libm.so.6 (0x2b2c18126000) libiomp5.so = not found libdl.so.2 = /lib64/libdl.so.2 (0x2b2c183aa000) libc.so.6 = /lib64/libc.so.6 (0x2b2c185af000) libgcc_s.so.1 = /lib64/libgcc_s.so.1 (0x2b2c1895) /lib64/ld-linux-x86-64.so.2 (0x2b2c1549c000) ? ? This results in the following error while running scf: ?/home/james/wien2k/lapw0: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory stop error ? Please help me. ? Jameson Maibam Assam university? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120527/168304a6/attachment.htm
[Wien] problem in wien2k installation
Dear sir Gavin ? I think the problem is not in w2web. Because I got the same error message while running in terminal also. ?[root at localhost TiC]$ run_lapw -cc 0.0001 -NI /home/james/wien2k/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory stop error ? Would you please tell me the necessary files that are required for wien2k to run properly. Is it a problem in glibc? ? I am using dell inspiron 1525 having intel centrino duo. ?Please help Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120524/fb3af8c1/attachment.htm
[Wien] problem in wien2k 11 installation
Dear ? Prof P. Blaha ? I have installed WIEN2k 11 with composer_xe_2011_sp1.9.293 in my dell inspiron 1525 core2duo laptop. There were no errors encountered during the compilation. But when I tried to run TiC I got the following message ? /home/james/wien2k/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory stop error ?I have also asked in previous mail and instructed me set?the missing?path in?my .bashrc with the line: export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 ? Unfortunately it does not work. Is WIEN2k 11 not compatable with core2duo machines? ? I have also problem in installation of wien2k 11 in my HP pavillion?core i3 desktop. Here the error message is ? /home/james/wien2k/lapw0: error while loading shared libraries: libmkl_lapack.so: ? stop error ? please help ? Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120516/cbc89d33/attachment.htm
[Wien] Error in WIEN2k 11 installation
Dear WIEN2k sevelopers and users I have a problem in installing the latest wien2k in UBUNTU 11.10 64 bit OS. My computer specification is dell inspiron laptop?having intel centrino duo processor, 3 GB RAM and clock speed 2GHz. I have successfully installed the composer xe 2011 and edit my bash as follows as per instructions by the intel software forum: $ source /opt/intel/bin/compilervars.sh intel64 $ export MKL_TARGET_ARCH MKL_LP64_ILP64 MKL_VERBOSE MKL_MODSince intel changes the name of the mkl-libraries from version to version, so I have found the linking options for the most recent ifort version from http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ asCompiler options: -i8 -I$(MKLROOT)/include/intel64/ilp64 -I$(MKLROOT)/include The compiler options have changed and I got the following message.changing Makefile in SRC_lib/blas_lapw changing Makefile in SRC_lib/lapack_lapw No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. changing Makefile in SRC_structeditor/SRC_ncmsymmetry changing Makefile in SRC_structeditor/SRC_readwrite changing Makefile in SRC_structeditor/SRC_struct2mol changing Makefile in SRC_structeditor/SRC_structgen changing Makefile in SRC_2Doptimize changing Makefile in SRC_afminput changing Makefile in SRC_aim changing Makefile in SRC_arrows changing Makefile in SRC_balsac-utils changing Makefile in SRC_broadening changing Makefile in SRC_cif2struct changing Makefile in SRC_clmaddsub changing Makefile in SRC_clmcopy changing Makefile in SRC_dipan changing Makefile in SRC_dstart changing Makefile in SRC_elast changing Makefile in SRC_eosfit changing Makefile in SRC_eosfit6 changing Makefile in SRC_filtvec changing Makefile in SRC_fsgen changing Makefile in SRC_initxspec changing Makefile in SRC_irrep changing Makefile in SRC_joint changing Makefile in SRC_kgen changing Makefile in SRC_kram changing Makefile in SRC_lapw0 changing Makefile in SRC_lapw1 changing Makefile in SRC_lapw2 changing Makefile in SRC_lapw3 changing Makefile in SRC_lapw5 changing Makefile in SRC_lapw7 changing Makefile in SRC_lapwdm changing Makefile in SRC_lapwso changing Makefile in SRC_lcore No Makefile.orig in SRC_lib, leaving directory. changing Makefile in SRC_lorentz changing Makefile in SRC_lstart changing Makefile in SRC_mini changing Makefile in SRC_mixer changing Makefile in SRC_nn changing Makefile in SRC_optic changing Makefile in SRC_optimize changing Makefile in SRC_orb changing Makefile in SRC_pairhess changing Makefile in SRC_phonon changing Makefile in SRC_qtl changing Makefile in SRC_reformat changing Makefile in SRC_sgroup changing Makefile in SRC_spacegroup changing Makefile in SRC_spaghetti No Makefile.orig in SRC_structeditor, leaving directory. changing Makefile in SRC_sumpara changing Makefile in SRC_supercell changing Makefile in SRC_symmetry changing Makefile in SRC_symmetso changing Makefile in SRC_telnes3 No Makefile.orig in SRC_templates, leaving directory. changing Makefile in SRC_tetra changing Makefile in SRC_trig changing Makefile in SRC_txspec No Makefile.orig in SRC_usersguide_html, leaving directory. changing Makefile in SRC_vecpratt No Makefile.orig in SRC_w2web, leaving directory. There were no error shown during the compilation, But when I tried to run TiC I got the following error message on james-pc with PID 2770 using WIEN2k_11.1 (Release 14/6/2011) in /home/james/WIEN2k ? start (Fri Apr 27 22:09:03 IST 2012) with lapw0 (40/99 to go) cycle 1 (Fri Apr 27 22:09:03 IST 2012) (40/99 to go) lapw0 (22:09:03) 3.816u 0.080s 0:04.42 88.0% 0+0k 18776+424io 49pf+0w lapw1 (22:09:07) Bus error 0.360u 0.016s 0:00.49 75.5% 0+0k 4592+256io 16pf+0w error: command /home/james/WIEN2k/lapw1 lapw1.def failed stop error ? What might be the cause of this error. Please help ? Jameson Maibam Assam University, Silchar -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120428/c87c810a/attachment-0001.htm
[Wien] error in WIEN2k 11 installation
Dear WIEN2k developers and users I have a problem in installing the latest wien2k in UBUNTU 11.10 64 bit OS. My computer specification is dell inspiron laptop having intel centrino duo processor, 3 GB RAM and clock speed 2GHz. I have successfully installed the composer xe 2011 and edit my bash as follows as per instructions by the intel software forum: $ source /opt/intel/bin/compilervars.sh intel64 $ export MKL_TARGET_ARCH MKL_LP64_ILP64 MKL_VERBOSE MKL_MODI kept the compiler option default and change the real library option as ?-L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lm ?When I tried to run TiC I got the following error message on james-pc with PID 2770 using WIEN2k_11.1 (Release 14/6/2011) in /home/james/WIEN2k ? start (Fri Apr 27 22:09:03 IST 2012) with lapw0 (40/99 to go) cycle 1 (Fri Apr 27 22:09:03 IST 2012) (40/99 to go) lapw0 (22:09:03) 3.816u 0.080s 0:04.42 88.0% 0+0k 18776+424io 49pf+0w lapw1 (22:09:07) Bus error 0.360u 0.016s 0:00.49 75.5% 0+0k 4592+256io 16pf+0w error: command /home/james/WIEN2k/lapw1 lapw1.def failed stop error What might be the cause of this error. Please help Jameson Maibam Assam University, Silchar -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120428/3b970ce8/attachment.htm
[Wien] problem in installation
Dear WIEN2k users and developers, I have a problem in installation of WIEN2k 11 using intel composer xe 2011. I have downloaded the intel fortran composer xe 2011 from the trial using site. It was succesfully installed in my ubuntu 11.10 64 bit. My computer is having intel centrino duo.?I have followed the instructions given in the user guide provided by intel. I have also added in my bashrc the following line export PATH=$PATH:/opt/intel/bin/ source /opt/intel/bin/compilervars.sh intel64 I got the following message before doing the siteconfiguration. You seem to have installed the ifort compiler at opt/intel/composer_xe_2011_sp1.9.293/bin/intel64/ifort Please remember VERSION and PAT for later reference Ypur MKLROOT variable is: /opt/intel/composer_xe_2011_sp1.9.293/mkl I do not find the MKL_TARGET_ARCH variable (needed only for ifort v12) Please help. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120426/7f16aec7/attachment.htm
