Re: [Wien] lapw0 hang with mbj calculation for slab
Dear Prof. Blaha, Thanks for reply. I am unable to understand the reply. In only one iteration FFT factor should be 4 or for complete mbj cycle it should be same or again changed to 2. Should I remove case.in0_grr file? Please clear it. With regards, On Fri, Oct 18, 2013 at 11:30 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Switch to PBE for one iteration. Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely, reduce RKMAX) Am 18.10.2013 05:55, schrieb alpa dashora: Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --**--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at --**--- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ 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] lapw0 hang with mbj calculation for slab
Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora ___ 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] Bader Analysis for charge transfer
Dear Wien2k users, I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the case.inaim and case.outputaim are as follows: *case1:* *case.inaim* SURF 1 20 0.0 1.5707963267949 20 0.7853980 2.35619 0.07 0.8 4 1.65 0.1 3 3 3 IRHO WEIT 30 END *Case.outputaim* RHOINTE (Quadrature)0.3870539: VOLUME 123.720711 RHTOT for IND-ATOM 1Z=66.0 CHARGE: 65.01531973 0.98468027 it shows charge transfer of 0.98468027 e- *in case 2:* in case.inaim, in 2nd line I replaced 1 by 3 (for Al) *case.outputaim* RHOINTE (Quadrature)1.05493994: VOLUME 109.659051 RHTOT for IND-ATOM 3Z=13.0 CHARGE: 13.08344247 -0.08344247 The results shows that the charge transfer is from Dy to Al. The the total charge transfer is not zero. Is these results are correct or not? Kindly help me to understand these results. Structure file is also enclosed herewith. With regards, -- Alpa Dashora DyAl2.struct Description: Binary data ___ 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
Re: [Wien] Bader Analysis for charge transfer
Dear prof. Blaha, Thank you for your reply. Now it is essay for me to understand the input file. I have used the value of theta as 0-pi and phi as 0-2pi. I also used the different values of ntheta and nphi as 40 and 60 (in two separate run ). The calculated charge transfer is as follows: for Gd: Z=66.0 CHARGE: 65.06579522 0.93420478 for Al Z=13.0 CHARGE: 13.46671803 -0.46671803 The results shows that the 0.934 electrons from Gd are transferred to 2 Al atoms (0.467 on each atom). Now the charge is converge. Please suggest, these results are alright or not? for the different values of ntheta and nphi (40 and 60), no significant change in charge transfer is observed. thanks in advance. On Thu, Jun 27, 2013 at 1:10 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Are you sure that the that and phi meshes are ok ?? 20 0.0 1.5707963267949 20 0.7853980 2.35619 In particular phi looks very special (can be ok for a certain site-symmetry), but is dangerous, if you do not understand the meaning. Without symmetry, theta should run from 0-pi and phi from 0-2pi If you have eg. a mirror-plane normal to z at the corresponding atomic site (check outputs) you can restrict theta to pi/2. Note, this can be different for different atoms in your cell. In addition, check the 20. It might be too low, but should not lead to such large errors. Make sure your density is well converged (RKmax). Otherwise discontinuities at RMT could produce wrong integration basins. And finally: in rare cases, non-nuclear maxima could occur, so that some charge is in a basin (atomic region) where no atom is located... On 06/27/2013 08:49 AM, alpa dashora wrote: Dear Wien2k users, I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the case.inaim and case.outputaim are as follows: *case1:* _case.inaim_ SURF 1 20 0.0 1.5707963267949 20 0.7853980 2.35619 0.07 0.8 4 1.65 0.1 3 3 3 IRHO WEIT 30 END _Case.outputaim_ RHOINTE (Quadrature)0.3870539: VOLUME 123.720711 RHTOT for IND-ATOM 1Z=66.0 CHARGE: 65.01531973 0.98468027 it shows charge transfer of 0.98468027 e- *in case 2:* in case.inaim, in 2nd line I replaced 1 by 3 (for Al) _case.outputaim_ RHOINTE (Quadrature)1.05493994: VOLUME 109.659051 RHTOT for IND-ATOM 3Z=13.0 CHARGE: 13.08344247 -0.08344247 The results shows that the charge transfer is from Dy to Al. The the total charge transfer is not zero. Is these results are correct or not? Kindly help me to understand these results. Structure file is also enclosed herewith. With regards, -- Alpa Dashora __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ 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] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code
Dear Wien2k users, I wish to incorporate vdW forces in WIEN2k calculation. I have read the following paper Computer Physics Communicationshttp://www.sciencedirect.com/science/journal/00104655 , Volume 182, Issue 8http://www.sciencedirect.com/science/journal/00104655/182/8, August 2011, Pages 1657–1662. In this paper authors have mentioned that this code can be used with the WIEN2k code. I have downloaded the noloco code. I didn't found any detail regarding the use of this code with WIEN2k. Can any body please suggest me how to use this code with Wien2k? and at which state of WIEN2k calculation vdW faces will be incorporated. Thanks in advance. With regards, -- Alpa Dashora ___ 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
Re: [Wien] problem in calculating optical properties by mbj-gga
Dear Mr. Verma, There is no attachment in the mail. In the mentioned paper, we have used the Scissor's correction for the computation of optical properties to overcome the problem of low band gap in DFT. I think, you have not incorporated the Scissor's correction in optical properties, so you didn't get the low energy peaks in epsilon2. Include Scissor's correction as mentioned in UG. This will solve your problem. With regards, On Fri, Apr 26, 2013 at 12:06 AM, AJAY SINGH VERMA ajay_...@hotmail.comwrote: Dear users, I had used the mbj gga to find the electronic and optical properties of CuGaSe2 as discussed in International Journal of Sustainable Energy, 2013 Vol. 32, No. 1, 18–26, http://dx.doi.org/10.1080/14786451.2011.591493 For CuGaSe2 they have given 3 peaks in epsilon 2 1.9(2.0) 3.1 (3.2) 4.9 (5.0) but the peaks obtained by the method i used are different . why it is so??? i had attached the files and pdf files i had followed the following steps using w2web (plzz suggest if any modification is needed) x lapw2 -fermi edit case.inop (is some modification required here??? as i leave it unchanged) xoptic edit case.injoint( this need any change or not..as it is a semiconductor , i leave it unchanged) xjoint edit case.inkram(i changed the gama brodening to 0, all left unchanged in the file) then xkram thanks in advance ___ 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 -- Alpa Dashora ___ 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] Error while using Hybrid functional
Dear Wien2k Users, I am running Wien2k calculation for semiconductor compound Cu2ZnSiS4. Using mbj potential, the band gap was very low as compared to the expt. value. So I have decided to use hybrid functional. I have used the following steps: 1. run: runsp_lapw -p (scf completed without any error) with PBE-sol functional 2. made case.ineece file as follows: -9.03 1 1 2 2 1 2 3 1 2 HYBR 0.25 3. run: runsp_lapw -eece -p at the end of first cycle following error was occur ORB END ORB END set: no match No error file was generated. I am enclosing herewith the structure file also. Kindly suggest me, how to remove this error. With kind regards, -- Alpa Dashora CZSS.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Optical Properties
1. In case.inop: in first line, give some kpoints like, 400 or more use first line as : 400 1 2. in case.injoint: in first line, give band index of valence band maximum as 1 1504500 (give the correct No.) rgds, On Fri, Mar 8, 2013 at 10:01 AM, Choudhary,Kamal spicykamal at ufl.edu wrote: Hi I am trying to reproduce the optical properties of ytrium alumunium garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density of states, but my optical properties doesn't seem to be good. I used the following input files: 1) case.inop 1 1 number of k-points, first k-point -5.0 2.0 energy window for matrix elements 1 number of cases (see choices) 1 Re xx OFF write unsymmetrized matrix elements to file? 2) case.injoint 1 1504 1504 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV: output units eV / ryd / cm-1 6: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) 3)case.inkram 0.1Gamma: broadening of interband spectrum 0.0energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 0.0 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and Im(eps) zero, which shouldn't be: == Plasma frequencies: w_p_xx[eV] 0. # Energy [eV] Im(eps)xx Re(eps)xx 0.013606 0.00E+00 0.10E+01 0.027211 0.00E+00 0.10E+01 0.040817 0.00E+00 0.10E+01 0.054423 0.00E+00 0.10E+01 0.068028 0.00E+00 0.10E+01 0.081634 0.00E+00 0.10E+01 0.095240 0.00E+00 0.10E+01 0.108846 0.00E+00 0.10E+01 0.122451 0.00E+00 0.10E+01 0.136057 0.00E+00 0.10E+01 0.149663 0.00E+00 0.10E+01 I tried both swith 4 and 6 in injoint files leading to same result. Could anyone please tell me where am I doing mistake? Best Regards Kamal Choudhary ___ 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/20130308/d2722950/attachment-0001.htm
[Wien] case.energy file after parallel run
Try x lapw2 -fermi -c -p. before this run x lapw1 -fermi -p also.
Hope it will work.
rgds,
On Sat, Mar 2, 2013 at 4:45 AM, Choudhary,Kamal spicykamal at ufl.edu wrote:
Hi
I am a beginner in WIEN2k. After running parallel WIEN2k, I tried to
use case.energy file for optics run i.e. x lapw2 -fermi -c, but it fails
with error. When I checked the case.energy file it was empty. The data was
written on subnode files such as case.energy_1, case.energy_2 etc.
Catenating them won't be a good idea. But, I think all these data should
be reduced to the headnode file i.e. case.energy. I used the following
submission script. Could anyone please tell me how to solve this problem.
#! /bin/bash
#PBS -N Work
#PBS -o wien2k.out
#PBS -e wien2k.err
#PBS -j oe
#PBS -m abe
#PBS -l walltime=100:20:00
#PBS -l nodes=4:ppn=8
#PBS -l pmem=7gb
#PBS -q submit
module load intel openmpi wien2k
cd $PBS_O_WORKDIR
#--- writing .machine file -
rm .machines*
echo '#' .machines
echo granularity:1 .machines
echo extrafine:1 .machines
#nodes=$(cat $PBS_NODEFILE)
#for node in $nodes; do
# echo 1:$node .machines
#done
awk '{print 1:$1:1}' $PBS_NODEFILE .machines
run_lapw -p
Best Regards
Kamal Choudhary
University of Florida
___
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Alpa Dashora
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[Wien] Solved:Error in JOINT during optical property
Dear Prof. Blaha, Thankyou very much for your help. After using TETRA and rerun x lapw1 -fermi, it removes the error. With kind regards, On Mon, Oct 29, 2012 at 3:42 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Yes, you have to change to TETRA. Only TETRA produces the necessary case.weight file. (Check the UG. if it is metallic, you should even switch off the Bloechl-correction.) Am 29.10.2012 10:01, schrieb alpa dashora: Dear Prof. Blaha, I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my system did not converge with TETRA switch. After scf convergence, Can I change TEMPS to TETRA? On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.**tuwien.ac.atpblaha at theochem.tuwien.ac.at wrote: Did you runx lapw2 -fermi(with TETRA switch) ??? Am 29.10.2012 09:36, schrieb alpa dashora: Dear Wien2k users, I am trying to calculate the optical properties of MoWS2 multilayer thin film. There is no error during scf and I have also computed DOS curves without any error. In *joint *program, I received the following error message: opmat allocated with kkk,nbindex,ncol 14 78640 2 ( 2 MB) forrtl: severe (24): end-of-file during read, unit 4, file /root/WIEN2k_11/alpa/MoWS2___**case2/MoWS2_case2.weight Image PCRoutineLineSource joint 080C3D1F Unknown Unknown Unknown joint 080C333F Unknown Unknown Unknown joint 0808D4E2 Unknown Unknown Unknown joint 08066C6A Unknown Unknown Unknown joint 08066905 Unknown Unknown Unknown joint 08078367 Unknown Unknown Unknown joint 08053862 MAIN__425 joint.f joint 08049DF1 Unknown Unknown Unknown libc.so.6 002BEDEC Unknown Unknown Unknown joint 08049D31 Unknown Unknown Unknown 1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w error: command /root/WIEN2k_11/joint joint.def failed Please suggest me how to solve this error. Thanks in advance. -- Alpa Dashora __**___ Wien mailing list Wien at zeus.theochem.tuwien.ac._**_at mailto:Wien at zeus.theochem.** tuwien.ac.at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wienhttp://ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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 mailto:blaha at theochem.tuwien.** ac.at blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/__* *theochem/ http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/**theochem/ http://info.tuwien.ac.at/theochem/ --**__** --__-- __**___ Wien mailing list Wien at zeus.theochem.tuwien.ac._**_at mailto:Wien at zeus.theochem.** tuwien.ac.at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wienhttp://ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Alpa Dashora __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman
[Wien] Error in JOINT during optical property
Dear Wien2k users, I am trying to calculate the optical properties of MoWS2 multilayer thin film. There is no error during scf and I have also computed DOS curves without any error. In *joint *program, I received the following error message: opmat allocated with kkk,nbindex,ncol 14 78640 2 ( 2 MB) forrtl: severe (24): end-of-file during read, unit 4, file /root/WIEN2k_11/alpa/MoWS2_case2/MoWS2_case2.weight Image PCRoutineLine Source joint 080C3D1F Unknown Unknown Unknown joint 080C333F Unknown Unknown Unknown joint 0808D4E2 Unknown Unknown Unknown joint 08066C6A Unknown Unknown Unknown joint 08066905 Unknown Unknown Unknown joint 08078367 Unknown Unknown Unknown joint 08053862 MAIN__425 joint.f joint 08049DF1 Unknown Unknown Unknown libc.so.6 002BEDEC Unknown Unknown Unknown joint 08049D31 Unknown Unknown Unknown 1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w error: command /root/WIEN2k_11/joint joint.def failed Please suggest me how to solve this error. Thanks in advance. -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/f6800107/attachment.htm
[Wien] Error in JOINT during optical property
Dear Prof. Blaha, I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my system did not converge with TETRA switch. After scf convergence, Can I change TEMPS to TETRA? On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Did you runx lapw2 -fermi(with TETRA switch) ??? Am 29.10.2012 09:36, schrieb alpa dashora: Dear Wien2k users, I am trying to calculate the optical properties of MoWS2 multilayer thin film. There is no error during scf and I have also computed DOS curves without any error. In *joint *program, I received the following error message: opmat allocated with kkk,nbindex,ncol 14 78640 2 ( 2 MB) forrtl: severe (24): end-of-file during read, unit 4, file /root/WIEN2k_11/alpa/MoWS2_**case2/MoWS2_case2.weight Image PCRoutineLineSource joint 080C3D1F Unknown Unknown Unknown joint 080C333F Unknown Unknown Unknown joint 0808D4E2 Unknown Unknown Unknown joint 08066C6A Unknown Unknown Unknown joint 08066905 Unknown Unknown Unknown joint 08078367 Unknown Unknown Unknown joint 08053862 MAIN__425 joint.f joint 08049DF1 Unknown Unknown Unknown libc.so.6 002BEDEC Unknown Unknown Unknown joint 08049D31 Unknown Unknown Unknown 1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w error: command /root/WIEN2k_11/joint joint.def failed Please suggest me how to solve this error. Thanks in advance. -- Alpa Dashora __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/b5b7a989/attachment.htm
[Wien] How to generate Honeycomb structure
Dear Wien2k Users, I wish to generate structure file of 1H-MoS2 (honeycomb structure). Can anybody help me, how to generate this 2D structure in Wien2k? What will be the space group and atomic positions? Thanks in advance. With kind regards, -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121007/383c4273/attachment.htm
[Wien] Error while parallel run
Dear Wien2k Users, Mr. Abo and Prof. Blaha, I have edited my .machines file with the correct cpu name. My new .machines file is as follows: granularity:1 1:arya:2 1:arya:2 1:arya:2 1:arya:2 1:arya:2 1:arya:2 1:arya:2 1:arya:2 extrafine:1 lapw0: arya:2 arya:2 After run_lapw -p: it gives the following error message: exe: MPI_Init: MPI_Root is not set exe: MPI_Init: Cannot set mpirun startup protocol Than, I have set the MPI_ROOT as: export MPI_ROOT=/opt/openmpi-1.4.5 After export MPI_ROOT the following error was received: exe: MPI_INIT: Can't read plugin directory /opt/openmpi-1.4.5/lib/linux_amd64/plugins exe: MPI_Init: No plugins will be available I didnt have any idea about openmpi, please tell me how to solve this error. Please also comment on the .machines file. With kind regards, On Fri, Jul 27, 2012 at 11:02 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: How should I know the correct name of your computer ??? When you login to the machine, what are you using ??? Most likely, this will be the correct name. If it is a shared memory machine you should use the same name for all processes. Am 26.07.2012 19:45, schrieb alpa dashora: Dear Prof. Blaha, Prof. Marks and All Wien2k users, Thank you very much for reply. I have given the more detail of my system as you required: 1. What kind of system do you have ?? We have HP ProLiant DL380 G7 (8 servers) with 2 processors each. So we have 16 processors and the total memory is shared by all the processors. 2. sh ??? What did you specify in siteconfig when configuring the parallel environment ??? shared memory or non-shared memory ?? During the site configuration, I have used shared memory architecture. 3. *are your nodes really called cpu1, ...* * * I have used the 'top' command on terminal, it gives the performance of all the processors. It gives the name of each processor as cpu1, cpu2, cpu3, so I have taken it as such. Please suggest me the correct .machines file or any other solution to solve this problem. With kind regards, On Thu, Jul 26, 2012 at 2:25 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.**tuwien.ac.atpblaha at theochem.tuwien.ac.at wrote: You seem to have several errors in your basic installation: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 [arya:01254] filem:rsh: copy(): Error: File type unknown rsh ??? What did you specify in siteconfig when configuring the parallel environment ??? shared memory or non-shared memory ?? ssh or rsh ??(most likely rsh will not work on most systems) What kind of system do you have ?? a) Is it ONE computer with many cores (typically some SGI or IBM-power machines, or a SINGLE Computer with 2-4 Xeon-quadcore processors), or b) a cluster (connected via Infiniband) of several (Xeon multicore) nodes Only a) is a shared memory machine and you can set USE_REMOTE to 0 Another problem might be your .machines file: are your nodes really called cpu1, ... This implies more or less that you have a cluster of single-core machines ??? My guess is that you have a 16 core shared memory machine ??? In this case, the .machines file must always contain the same correct machine name (or maybe localhost), but not cpu1,2 Am 26.07.2012 10 tel:26.07.2012%2010:17, schrieb alpa dashora: Dear Wien2k Users and Prof. Marks, Thankyou very much for your reply. I am giving more information. Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes. mkl library: 10.0.1.014 openmpi: 1.3 fftw: 2.1.5 My OPTION file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/__**WIEN2k_11/SRC_lib -L/opt/intel/cmkl/ 10.0.1.014/_**_lib/em64t http://10.0.1.014/__lib/em64t http://10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread -i-static current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/__**cmkl/10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/_**_cmkl/10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_scalapack_lp64
[Wien] Fwd: Error while parallel run
Dear Prof. Blaha, As per your suggestion, I am able to run the k-point parallel calculation. But in case of large systems, about 100 atoms, can I use this technique (with how many k-points?)? rgds, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120730/3f9e44f5/attachment.htm
[Wien] Fwd: Error while parallel run
Thankyou very much. On Mon, Jul 30, 2012 at 12:58 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: No. For large cells you have to learn how to configure and use mpi correctly. Am 30.07.2012 09:21, schrieb alpa dashora: Dear Prof. Blaha, As per your suggestion, I am able to run the k-point parallel calculation. But in case of large systems, about 100 atoms, can I use this technique (with how many k-points?)? rgds, __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120730/1e665b5f/attachment.htm
[Wien] Fwd: Error while parallel run
Dear Mr./Dr. Gavin, After editing the .machines file, the openmpi1.3 gives the same error as mentioned in the last mail, therefore I have installed new version 1.4.5, but it doesn't work. On Mon, Jul 30, 2012 at 1:51 PM, Gavin Abo gsabo at crimson.ua.edu wrote: Previously, you were supposedly using /opt/openmpi/1.3 that seemed to work fine. So wondering why you are now using: /opt/openmpi-1.4.5 One HP ProLiant DL380 G7 server box (http://h18004.www1.hp.com/** products/quickspecs/13595_div/**13595_div.htmlhttp://h18004.www1.hp.com/products/quickspecs/13595_div/13595_div.html) has one or two processors each with 2, 4, or 6 cores. You previously indicated that you have the two processor model, but you have not mentioned the number of cores. Each server has its own memory. You mentioned having 8 server boxes. Do all 8 server boxes have the same number of processors and cores? Without this information, no one knows what your .machines might need to be. On 7/30/2012 1:02 AM, Peter Blaha wrote: First: If you are unexperienced in computing, why would you use mpi at all. Try the k-point parallel version first. .machines: 1:arya 1:arya 1:arya no lapw0 line !! Am 30.07.2012 08:58, schrieb alpa dashora: Dear Wien2k Users, Mr. Abo and Prof. Blaha, I have edited my .machines file with the correct cpu name. My new .machines file is as follows: granularity:1 1:arya:2 1:arya:2 1:arya:2 1:arya:2 1:arya:2 1:arya:2 1:arya:2 1:arya:2 extrafine:1 lapw0: arya:2 arya:2 After run_lapw -p: it gives the following error message: exe: MPI_Init: MPI_Root is not set exe: MPI_Init: Cannot set mpirun startup protocol Than, I have set the MPI_ROOT as: export MPI_ROOT=/opt/openmpi-1.4.5 After export MPI_ROOT the following error was received: exe: MPI_INIT: Can't read plugin directory /opt/openmpi-1.4.5/lib/linux_ **amd64/plugins exe: MPI_Init: No plugins will be available I didnt have any idea about openmpi, please tell me how to solve this error. Please also comment on the .machines file. With kind regards, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120730/2781396a/attachment.htm
[Wien] Error while parallel run
Dear Prof. Blaha, Prof. Marks and All Wien2k users, Thank you very much for reply. I have given the more detail of my system as you required: 1. What kind of system do you have ?? We have HP ProLiant DL380 G7 (8 servers) with 2 processors each. So we have 16 processors and the total memory is shared by all the processors. 2. sh ??? What did you specify in siteconfig when configuring the parallel environment ??? shared memory or non-shared memory ?? During the site configuration, I have used shared memory architecture. 3. *are your nodes really called cpu1, ...* * * I have used the 'top' command on terminal, it gives the performance of all the processors. It gives the name of each processor as cpu1, cpu2, cpu3, so I have taken it as such. Please suggest me the correct .machines file or any other solution to solve this problem. With kind regards, On Thu, Jul 26, 2012 at 2:25 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: You seem to have several errors in your basic installation: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 [arya:01254] filem:rsh: copy(): Error: File type unknown rsh ??? What did you specify in siteconfig when configuring the parallel environment ??? shared memory or non-shared memory ?? ssh or rsh ??(most likely rsh will not work on most systems) What kind of system do you have ?? a) Is it ONE computer with many cores (typically some SGI or IBM-power machines, or a SINGLE Computer with 2-4 Xeon-quadcore processors), or b) a cluster (connected via Infiniband) of several (Xeon multicore) nodes Only a) is a shared memory machine and you can set USE_REMOTE to 0 Another problem might be your .machines file: are your nodes really called cpu1, ... This implies more or less that you have a cluster of single-core machines ??? My guess is that you have a 16 core shared memory machine ??? In this case, the .machines file must always contain the same correct machine name (or maybe localhost), but not cpu1,2 Am 26.07.2012 10:17, schrieb alpa dashora: Dear Wien2k Users and Prof. Marks, Thankyou very much for your reply. I am giving more information. Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes. mkl library: 10.0.1.014 openmpi: 1.3 fftw: 2.1.5 My OPTION file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/**WIEN2k_11/SRC_lib -L/opt/intel/cmkl/10.0.1.014/ **lib/em64t http://10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread -i-static current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/**cmkl/10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/**cmkl/10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:MPIRUN:/opt/openmpi/1.**3/bin/mpirun -v -n _NP_ _EXEC_ My parallel_option file is as follows: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN /opt/openmpi/1.3/bin/mpirun -v -n _NP_ -machinefile _HOSTS_ _EXEC_ On the compilation no error message was received and all the executable files are generated. I have edited parallel_option file, so now the error message is changed and it is as follows: [arya:01254] filem:rsh: copy(): Error: File type unknown ssh: cpu1: Name or service not known --**--** -- A daemon (pid 9385) died unexpectedly with status 255 while attempting to launch so we are aborting. There may be more information reported by the environment (see above). This may be because the daemon was unable to find all the needed shared libraries on the remote node. You may set your LD_LIBRARY_PATH to have the location of the shared libraries on the remote nodes and this will automatically be forwarded to the remote nodes. --**--** -- --**--** -- mpirun noticed that the job aborted, but has no info as to the process
[Wien] Error while parallel run
Dear Wien2k Users and Prof. Marks, Thankyou very much for your reply. I am giving more information. Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes. mkl library: 10.0.1.014 openmpi: 1.3 fftw: 2.1.5 My OPTION file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/ 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread -i-static current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n _NP_ _EXEC_ My parallel_option file is as follows: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN /opt/openmpi/1.3/bin/mpirun -v -n _NP_ -machinefile _HOSTS_ _EXEC_ On the compilation no error message was received and all the executable files are generated. I have edited parallel_option file, so now the error message is changed and it is as follows: [arya:01254] filem:rsh: copy(): Error: File type unknown ssh: cpu1: Name or service not known -- A daemon (pid 9385) died unexpectedly with status 255 while attempting to launch so we are aborting. There may be more information reported by the environment (see above). This may be because the daemon was unable to find all the needed shared libraries on the remote node. You may set your LD_LIBRARY_PATH to have the location of the shared libraries on the remote nodes and this will automatically be forwarded to the remote nodes. -- -- mpirun noticed that the job aborted, but has no info as to the process that caused that situation. -- ssh: cpu2: Name or service not known ssh: cpu3: Name or service not known ssh: cpu4: Name or service not known mpirun: clean termination accomplished LAPW1 - Error LAPW1 - Error LAPW1 - Error LAPW1 - Error LAPW1 - Error LAPW1 - Error LAPW1 - Error I have used the following .machines file for 16 k-points: granularity:1 1:cpu1 1:cpu2 1:cpu3 1:cpu4 1:cpu5 1:cpu6 1:cpu7 1:cpu8 1:cpu9 1:cpu10 1:cpu11 1:cpu12 1:cpu13 1:cpu14 1:cpu15 1:cpu16 extrafine:1 lapw0: cpu1:1 cpu2:1 cpu3:1 cpu4:1 Please any one suggest me the solution of this problem. With kind regards, On Mon, Jul 23, 2012 at 4:50 PM, Laurence Marks L-marks at northwestern.eduwrote: You probably have an incorrect MPIRUN environmental parameter. You have not provided enough information, and need to do a bit more analysis yourself. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jul 23, 2012 6:17 AM, alpa dashora dashoralpa at gmail.com wrote: Dear Wien2k Users, I recently installed Wien2k with openmpi on 16 processor server. Installation was completed without any compilation error. While running the run_lapw -p command, I received the following error: -- mpirun was unable to launch the specified application as it could not find an executable: Executable:-4 Node: arya while attempting to start process rank 0. --- Kindly suggest me the solution. mpirun is available in /opt/openmpi/1.3/bin Thank you in advance. Regards, -- Dr. Alpa Dashora ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL
[Wien] Error while parallel run
Dear Wien2k Users, I recently installed Wien2k with openmpi on 16 processor server. Installation was completed without any compilation error. While running the run_lapw -p command, I received the following error: -- mpirun was unable to launch the specified application as it could not find an executable: Executable:-4 Node: arya while attempting to start process rank 0. --- Kindly suggest me the solution. mpirun is available in /opt/openmpi/1.3/bin Thank you in advance. Regards, -- Dr. Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120723/a36b3797/attachment.htm
[Wien] compilation error in lapw1_mpi
Dear Wien2k users, I have also tried -lmpi in RP_LIBS, but it still gives the same error. rgds, On Wed, Jul 11, 2012 at 7:26 AM, Gavin Abo gsabo at crimson.ua.edu wrote: Add -lmpi to your RP_LIBS. This should resolve the undefined ompi_mpi references. On 7/10/2012 5:26 AM, Laurence Marks wrote: Go directly to the link advisor page that Gavin gave and copy what it tells you to use. N.B. Wienk currently does not need the real fftw libraries (rfftw) --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jul 10, 2012 3:47 AM, alpa dashora dashoralpa at gmail.com wrote: Dear Wien2k user, Thank you very much for your reply. I have changed the OPTIONS as suggested by bu, but it still gives the same error message as earlier. Please suggest me. With kind regards, On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo gsabo at crimson.ua.edu wrote: The link advisor ( http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/) settings with MKL 10.0, Linux, Intel 64, Fortran, Static, LP64, Sequential, Scalapack, and Open MPI: $(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a $(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a *-Wl,--start-group* $(MKLROOT)/lib/em64t/libmkl_intel_lp64.a $(MKLROOT)/lib/em64t/libmkl_sequential.a $(MKLROOT)/lib/em64t/libmkl_core.a $(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a *-Wl,--end-group -lpthread -lm* suggest that your RP_LIBS settings may need to be: current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential *-Wl,--start-group* -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 *-Wl,--end-group* *-lpthread -lm*-L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw On 7/9/2012 11:02 PM, alpa dashora wrote: Dear Prof. Blaha and Wien2k users, I am trying to install Wien2k_11.5 in parallel mode on a 8 processors server. On compilation, it gives the error in lapw1_mpi as follows: /opt/intel/cmkl/ 10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o)http://10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a%28igesd2d_.o%29: In function `igesd2d_': _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int' _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte' with so many lines. The OPTIONS file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/ 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_ Please tell me how to reduce this error. *Note:* I am able to run the program with single processor. Thanks in advance. With kind regards, -- Dr. Alpa Dashora -- Alpa Dashora ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Alpa Dashora ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120711/e93fb355/attachment.htm
[Wien] compilation error in lapw1_mpi
Dear Prof. Blaha and Wien2k users, I am trying to install Wien2k_11.5 in parallel mode on a 8 processors server. On compilation, it gives the error in lapw1_mpi as follows: /opt/intel/cmkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o)http://10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a%28igesd2d_.o%29: In function `igesd2d_': _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int' _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte' with so many lines. The OPTIONS file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/ 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_ Please tell me how to reduce this error. *Note:* I am able to run the program with single processor. Thanks in advance. With kind regards, -- Dr. Alpa Dashora -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/989d6042/attachment.htm
[Wien] compilation error in lapw1_mpi
Dear Wien2k user, Thank you very much for your reply. I have changed the OPTIONS as suggested by bu, but it still gives the same error message as earlier. Please suggest me. With kind regards, On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo gsabo at crimson.ua.edu wrote: The link advisor ( http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/) settings with MKL 10.0, Linux, Intel 64, Fortran, Static, LP64, Sequential, Scalapack, and Open MPI: $(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a $(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a *-Wl,--start-group* $(MKLROOT)/lib/em64t/libmkl_intel_lp64.a $(MKLROOT)/lib/em64t/libmkl_sequential.a $(MKLROOT)/lib/em64t/libmkl_core.a $(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a *-Wl,--end-group -lpthread -lm* suggest that your RP_LIBS settings may need to be: current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential *-Wl,--start-group* -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 *-Wl,--end-group* *-lpthread -lm*-L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw On 7/9/2012 11:02 PM, alpa dashora wrote: Dear Prof. Blaha and Wien2k users, I am trying to install Wien2k_11.5 in parallel mode on a 8 processors server. On compilation, it gives the error in lapw1_mpi as follows: /opt/intel/cmkl/ 10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o)http://10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a%28igesd2d_.o%29: In function `igesd2d_': _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int' _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte' with so many lines. The OPTIONS file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/ 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_ Please tell me how to reduce this error. *Note:* I am able to run the program with single processor. Thanks in advance. With kind regards, -- Dr. Alpa Dashora -- Alpa Dashora ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/17481ad8/attachment.htm
[Wien] compilation error in lapw1_mpi
Dear Wien2k users, I am trying to install Wien2k_11.5 in parallel mode on a 8 processors server. On compilation, it gives the error in lapw1_mpi as follows: /opt/intel/cmkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o)http://10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a%28igesd2d_.o%29: In function `igesd2d_': _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int' _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte' with so many lines. The OPTIONS file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/ 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_ Please tell me how to reduce this error. Thanks in advance. With kind regards, -- Dr. Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120709/2fada568/attachment.htm
[Wien] continue the calculation starting from the last SCF
Dear Sufyan, You can continue the scf cycle using the following command: run_lapw -i n where n is number of completed cycles. With kind regards 2012/1/23 sufyan sufeer03 at gmail.com Dears developers and users, I have a question if i can continue the calculation starting from the last SCF: cycle ,after it stopped a cause of external reason Thank you for helps. Sincerely, sufyan Naji ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120123/0dc9b707/attachment.htm
[Wien] Slab calculation for FeS2
Dear Wien2k Users, I am trying to perform slab calculation of FeS2 in (0 0 1) direction. I have used a= 10.2347 bohr and vacuum=25 bohr. The value of c, taken by the program, is 86.4035 bohr (=3*10.2347+25+3*10.2347). I would like to ask some question about the structure file (as enclosed): 1. How the thickness of slab will be decided? 2. How many layers will be considered in the present structure file? 3. How many layers will be sufficient to perform the calculation? 4. Substitution of other atom (say Si) at Atom No. 11 and 14 can be considered as substrate for the slab? Thanking you, -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110702/534cedfc/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: FeS2_001.struct Type: application/octet-stream Size: 14371 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110702/534cedfc/attachment-0001.dll
[Wien] Calculation for thin films
Dear WIEN2k users, Till date, I have performed the Wien2k code for bulk studies. Now I wish to calculate the electronic structure of thinfilms or surface using Wien2k. I request you to provide the preliminary details to do so. What are the changes in structure file? Thanks in advance. -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091210/71bfc3b3/attachment.htm
[Wien] Planes in valence charge density
Dear Wien2k users, I am new user of Wien2k. I wish to plot valence charge density and difference in valence charge density (for 100, 110 and 001 planes) for WS2sample. The structure file is as follows: WS2 H LATTICE,NONEQUIV.ATOMS: 2194_P63/mmc MODE OF CALC=RELA unit=ang 5.958309 5.958309 23.287104 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0.2500 MULT= 2 ISPLIT= 4 -1: X=0.6667 Y=0.3334 Z=0.7500 W NPT= 781 R0=0.0500 RMT=2.4100 Z: 74.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0.6210 MULT= 4 ISPLIT= 4 -2: X=0.6667 Y=0.3334 Z=0.3790 -2: X=0.6667 Y=0. Z=0.1210 -2: X=0. Y=0.6667 Z=0.8790 S NPT= 781 R0=0.0001 RMT=2.1300 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS I am unable to locate the input for the specific plane in case.in5 file. I have also tried Xcrysden to plot it but again the identification of specific plane remains uncertain. Can you please guide me how to plot valence charge densities and difference density (crystalline minus superposed atomic densities) for specific planes? Thank you in advance. -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090925/fd3cf82e/attachment.htm
[Wien] Heusler Alloy Fe2CrSn_Atomic Position
Dear Wien2k Users, I am trying to calculate the electronic structure of Heusler alloy Fe2CrSn using Wien2k. It is supposed to exist in L2/1 structure (space group 225) with following positions: Fe: 0.25 0.25 0.25 Fe: 0.75 0.75 0.75 Cr: 0.5 0.5 0.5 Sn: 0.0 0.0 0.0 When the positions are changed as follows: Fe: 0.0 0.0 0.0 Fe: 0.5 0.5 0.5 Cr: 0.25 0.25 0.25 Sn: 0.75 0.75 0.75 then the Wien shows space group 216 and magnetic properties are totally changed. Is it right and what is the excact structure for Fe2CrSn? Please help me. Thanks in advance, -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090908/a1f13ba5/attachment-0001.htm
