Re: [Wien] segmentation fault in lapwso

Dear Wien2k Community, I have just sent the "problematic" directory to Prof. Pavel Ondračka. It is too large to be sent through the list, but if you are interested in, please let me know and I will send you a copy. Feel free to distribute the directory to anyone and test it in any way.

Re: [Wien] segmentation fault in lapwso

ombined MPI OpenMP. At > lines hsocalc.F:159 and hsocalc.F:160 the variables ibf_local and > ibi_local should be probably private. This should not be the cause of > the here reported problems though as that would only influence the > lapwso_mpi. The rest seems OK though (at first glance). > &g

Re: [Wien] Mixing

Dear Prof. Marks, I got the reference for future publications! Thank you one more time! All the best, Luis Em ter., 17 de ago. de 2021 às 18:59, Laurence Marks < laurence.ma...@gmail.com> escreveu: > If any is interested, the current mixer (21.1) is described in >

Re: [Wien] segmentation fault in lapwso

Dear Wien2k Community, Greetings! This message is only to inform that I also had a fragmentation problem with lapwso and Wien2k-21. It was a very strange case. After a converged SCF cycle with mBJ and SO, I could not run "run_lapw -NI -so ...". In this case, I always got the following

Re: [Wien] In the calculation of elastic properties why ​​​​​rhombohedral lattice parameter needs same k-mesh as used in pristine case

Dear Bhamu, Please, check if init_lpaw did not rotate your cell. Perhapes 18.184512 is now at y axis, b parameter. All the best, Luis Em sex, 17 de mai de 2019 às 07:49, Dr. K. C. Bhamu escreveu: > Dear Wien2k users, > > I am running a cubic (F) system having

Re: [Wien] MKL error

ml/dc/deb/dstein2_8f_source.html > > Parameter 4 and 6 are M and IBLOCK respectively. The number of MPI > processes probably is too large. > > > > > > On Thu, Aug 30, 2018 at 12:01 PM, Luis Ogando wrote: > >> Dear Wien2k community, >> >>I am cal

[Wien] MKL error

Dear Wien2k community, I am calculating a large system (100 atoms) with only one K-point. When I try the job with 288 MPI processes, it goes smoothly but exceeds the allowed calculation time. On the other hand, when I try the same calculation with 1152 MPI processes, I get the following

Re: [Wien] Core electron energy with hybrid functional

Dear Prof. Rubel and Wien2k community, Are you aware of this paperhttps://www.nature.com/articles/srep33914 ? It is InP instead of GaP and does not use hybrids, but I hope it can be useful in your research. All the best, Luis 2018-07-24 18:08 GMT-03:00 Oleg Rubel

[Wien] Fwd: Phonon dispersion for wurtzite ZnO

-- Forwarded message -- From: Luis Ogando Date: 2018-06-05 12:19 GMT-03:00 Subject: Phonon dispersion for wurtzite ZnO To: A Mailing list for WIEN2k users Dear Wien2k Community, I have no experience in calculating phonon dispersion, but I am trying to calculate it using

[Wien] Phonon dispersion for wurtzite ZnO

Dear Wien2k Community, I have no experience in calculating phonon dispersion, but I am trying to calculate it using Wien2k 17.1 and Phonopy. I am getting "strange" results for wurtzite ZnO and I would highly appreciate your comments. Basically, I got a nice plot for the 2x2x2 supercell

Re: [Wien] Optimization convergence for phonon calculations.

ons you > should start with a structure which has "zero" (typically 0.1 to 0.01) > forces. > tolf tells the code when to stop moving atoms. > -fc xx tells the code to stop the scf when forces are converged to xx mRy. > > > On 01/26/2018 02:30 PM, Luis Ogando wrot

[Wien] Optimization convergence for phonon calculations.

Dear Wien2k community, I would like to calculate phonon dispersion in a wurtzite system. What convergence values (-ec , -cc and -fc) do you suggest to perform the structure optimization before the forces calculation in the distorted cells ? And for these forces calculation ? Just a

Re: [Wien] Intel compilers and MPI versions

.3 Operating > System Requirements": > > Debian* 8, 9 > Fedora* 25, 26 > Red Hat Enterprise Linux* 6, 7 (equivalent CentOS versions supported, but > not separately tested) > SUSE Linux Enterprise Server* 11, 12 > Ubuntu* 14.04, 16.04, 17.04 > macOS* 10.12, 10.13

Re: [Wien] Intel compilers and MPI versions

nce > > NaCl U2 > > Pablo > -- > *De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Luis > Ogando <lcoda...@gmail.com> > *Enviado:* miércoles, 22 de noviembre de 2017 05:02:54 a. m. > *Para:* A Mailing list for WIEN2k use

[Wien] Intel compilers and MPI versions

Dear Wien2k community, Greetings ! Is there a recommended version of the Intel compilers and MPI to use with Wien2k ? Thank you ! Best wishes, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] LAPW2: semicore band-ranges too large

l have to go mpi-parallel. > > Otherwise, check your eigenvalues at the different k-points. > > With only C,N,H you can identify each eigenvalue and of course the low > lying eigenvalues should change very little for different k-points ... > > On 09/27/2017 08:18 PM, Luis Ogand

Re: [Wien] LAPW2: semicore band-ranges too large

the line with -0.7xx. > > PS: I hope you reduced RKMax to 3 (or for the beginning to save time > during crude position optimization even 2.75) > > Am 26.09.2017 um 19:31 schrieb Luis Ogando: > >> Dear Prof. Blaha, >> >> Thank you very much for your response ! &g

[Wien] LAPW2: semicore band-ranges too large

Dear Wien2k community, My system is a molecule (H, C and N) with vacuum along "y" and "z". After optimizing the structure using only the Gamma point (large cell) and iqtlsave = 0, I am trying to get the DOS using more k-points. To do this, I turned iqtlsave on (iqtlsave=1) and I am

Re: [Wien] Quick question about convergence criteria

etter than your initial request. > > Oleg > > > On Sep 12, 2017, at 08:03, Luis Ogando <lcoda...@gmail.com> wrote: > > > > Dear Wien2k community, > > > >My system is a molecule (periodic along x and vacuum along y an z). > >The structural op

Re: [Wien] Charge convergence

;: > 11.07.2017 23:31, Luis Ogando wrote: > >> :DIS : CHARGE DISTANCE ( 0.0014560 for atom 33 spin 1) >> :DIS : CHARGE DISTANCE ( 0.0014130 for atom 33 spin 1) >> >> On Tue, Jul 11, 2017 at 9:40 AM, Luis Ogando wrote: >> >>> T

Re: [Wien] Charge convergence

S -e :ENE -e :CHARG -e PRATT \ > -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \ > grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \ > tail -n 50 > > On Tue, Jul 11, 2017 at 1:20 PM, Luis Ogando <lcoda...@gmail.com> wrote: > >

[Wien] Charge convergence

Dear Prof. Marks and Wien2k community, Good afternoon ! Just a curiosity about the charge convergence criteria. I am optimizing a supercell and the charge convergence limit I am using is 0.001. The same numerical value for the energy convergence. The energy is finally converged, but the

Re: [Wien] Restarting HF with SO

> -restart the calculation > > But I'm afraid that it won't work if case.energyhf is not complete. > > FT > > On Thursday 2017-05-18 13:29, Luis Ogando wrote: > > Date: Thu, 18 May 2017 13:29:42 >> From: Luis Ogando <lcoda...@gmail.com> >>

Re: [Wien] Restarting HF with SO

simple hack.) > > On Thu, May 18, 2017 at 12:27 PM, Luis Ogando <lcoda...@gmail.com> wrote: > > Dear Gavin, > > > >Thank you very much for your answer. > >I am using Wien2k 14.2 and, unfortunately, that was the only message I > > got from the standard

Re: [Wien] Restarting HF with SO

I do not know if it is relevant, but my calculation is complex (-c). Thank you again, Luis 2017-05-18 8:29 GMT-03:00 Luis Ogando <lcoda...@gmail.com>: > Dear Wien2k community, > >I am trying to calculate the dielectric function for wurtzite GaP usin

[Wien] Restarting HF with SO

Dear Wien2k community, I am trying to calculate the dielectric function for wurtzite GaP using -hf and -so as previously discussed ( http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html ). There was a shut down of the machine during the hf execution in the first step

Re: [Wien] Effective mass

Hi Fatima, Trying different numbers of points around H means that you will be changing the delta_K you take to fit the parabola. Besides this, you must also try a band structure with more K_points. Fix the delta_K and see how the effective mass changes with the number of points inside the

Re: [Wien] Effective madd

Hi Fatima, The effective mass approximation works near the band extrema (maxima and minima). You have to choose some points around them and fit the parabola. Try different number of points (distances from the maximum or minimum) and check the consistency of the calculated effective mass.

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

Dear Prof. Blaha, Unfortunately, I am facing the same problem described by Dr. Fabiana Da Pieve. Please, let me know if I can do anything to help. All the best, Luis 2017-01-30 13:34 GMT-02:00 Peter Blaha : > I've nothing changed recently in

Re: [Wien] How to speed up a reliable optimization

the algorithm thinks >> that there are soft modes present. >> >> --- >> Professor Laurence Marks >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Gyorgi >> http://www.numis.northwestern.edu &g

Re: [Wien] How to speed up a reliable optimization

: 0.437 Newton 1.00 1.14 Thank you once more ! All the best, Luis * PS: Could you, please, clarify the meaning of the last two columns in the :MIX line ? 2017-01-26 8:18 GMT-02:00 Luis Ogando <lcoda...@gmail.com>: > Dear Prof. Marks, > >Thank you very much f

Re: [Wien] How to speed up a reliable optimization

.edu>: > Inlined is my intuition, which does not have to be completely right. > > On Wed, Jan 25, 2017 at 11:32 AM, Luis Ogando <lcoda...@gmail.com> wrote: > >> Dear Prof. Marks (and Wien2k community), >> >>After a recent discussion about "difficult&qu

[Wien] How to speed up a reliable optimization

Dear Prof. Marks (and Wien2k community), After a recent discussion about "difficult" optimizations in this mailing list (subject: "Mixer surprise when using PBE0 hybrid on-site functional"), I would like ask you for an advice. I have a system with: * 5 rings with C, H and N atoms * 100

[Wien] Hybrid functionals and SO

Dear Wien2k community, Greetings ! Just to check: it is not yet possible to use hybrid functionals with spin orbit coupling (Wien2k 16.1), is it ? All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Hartree-Fock and the Hubbard Model

Cl U2 > > Pablo > -- > *De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Luis > Ogando <lcoda...@gmail.com> > *Enviado:* lunes, 21 de noviembre de 2016 11:00:23 a. m. > *Para:* A Mailing list for WIEN2k users > *As

Re: [Wien] Hartree-Fock and the Hubbard Model

Dear Prof. Tran, I would like to read more about this subject, but, unfortunately, your link gave me a message like : " Wikipedia does not have an article with this exact name. " Please*,* could you suggest another non-specialist reference like wikipedia ? Thank you, Luis

Re: [Wien] run_lapw -hf (complex case)

nclude -c since the x script detects > automatically if the calculation is complex. > > > On Monday 2016-11-07 17:28, Luis Ogando wrote: > > Date: Mon, 7 Nov 2016 17:28:50 >> From: Luis Ogando <lcoda...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@

[Wien] run_lapw -hf (complex case)

Dear Wien2k community, On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of commands corresponding to " run_lapw -hf " for the non-spin-polarized and real case: x lapw0 -grr (semilocal exchange) x lapw0 (semilocal exchange-correlation) x lapw1 (semilocal

Re: [Wien] Intel compilers and MPI

> Intel mpi is good, but openmpi and mvapich as also good. I currently > prefer the intelmpi. > The intel C compiler is not critical (gcc should be fine). If it comes > with, use it. I would not purchase it just for Wien2k. > > On Mon, Oct 31, 2016 at 6:18 AM, Luis Ogando <lcoda...@

[Wien] Intel compilers and MPI

Dear Wien2k community, A quick question: to compile and run Wien2k, do I need only the Intel Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do I have to buy the licence for the complete "cluster edition" ( https://software.intel.com/en-us/intel-parallel-studio-xe ) ?

Re: [Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit coupling

y an excessively large nband in order to avoid > hybrid calculations that are too expensive. This is nband which will > determine the range of energy for plotting the optic spectra. > > F. tran > > On Monday 2016-08-22 20:00, Luis Ogando wrote: > > Date: Mon, 22 Aug 2016 20:00:50 &

[Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit coupling

Dear Wien2k community, I would like to calculate the dielectric function of GaP in the wurtzite symmetry but I only get a reasonable band structure using HSE (YS-PBE0). My problem is that spin-orbit coupling (SOC) has a significant contribution to the electronic properties of this system

Re: [Wien] GGA-PBE and YS-PBE0

/journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118 > > Should you neglect this effect or not, depends on its importance > for the conclusions of your paper. > > F. Tran > > On Thursday 2016-07-14 13:27, Luis Ogando wrote: > > Date: Thu, 14 Jul 2016 13:27:38 &g

[Wien] GGA-PBE and YS-PBE0

Dear Wien2k community, I would like to know if it is reasonable to use YS-PBE0 (HSE) hybrid functional in a structure optimized with GGA-PBE. In other words, I would like to know if the expected effect of the hybrid functional on the Energy x Volume curve given by the correspondent semilocal

Re: [Wien] NMATMAX

sqrt(2), so you have > 13000*sqrt(36/2)=55154. You should read the users guide, its all there > (page 213). > Try 64 cores. > > Best regards > > Maciej Polak > > > > On 07/12/2016 08:26 PM, Luis Ogando wrote: > > Dear Polak, > >Thank you for

Re: [Wien] NMATMAX

ional time. > And yes, the NMATMAX is really limiting the effective the RKmax, as you > need more matrix elements to represent a bigger basis set. > > Best regards > > Maciej Polak > > > On 07/12/2016 07:53 PM, Luis Ogando wrote: > > Dear Wien2k community, > >I

[Wien] NMATMAX

Dear Wien2k community, I am calculating a compound with H atoms. Due to this, I used RKmax = 3.0 as recommended in the Wien2k homepage. The calculating run without a problem, but I got : :WARN : WARNING: RKmax reduced due to NMATMAX In $WIENROOT/SRC_lpaw1/param.inc I have

Re: [Wien] Fwd: Phonopy

Dear Dr. Gupta, As said by Prof. Blaha, you need "total forces" after each :FGLXXX value and not "partial forces". As far as I remember, the "total forces" are written when we use the "-fc" option in the run_lapw command, but I may be wrong (I used phonopy a long time ago). Are you using

Re: [Wien] Fwd: Phonopy

Dear Dr. Gupta, When you calculated the energy for each one of the supercells generated by phonopy, did you use the "-fc" option for force convergence in the "run_lapw" command ? All the best, Luis 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA : >

Re: [Wien] :WAR : LOPW-exhausted for atom ...

Dear Prof. Blaha, Thank you very much ! All the best, Luis 2016-06-09 10:07 GMT-03:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>: > This is no problem. > > > Am 06.06.2016 um 16:16 schrieb Luis Ogando: > >> Dear Wien2k community, >> >

[Wien] :WAR : LOPW-exhausted for atom ...

Dear Wien2k community, I am trying to optimize a cubic structure with MSR1a and I am getting the following message in practically all the SCF cycles. :WAR : LOPW-exhausted for atom 11 PASS 1 had to reduce check 0.01 After checking it in the mailing list and noticing that the PASS

Re: [Wien] GaP wurtzite

at the LDA/PBE geometry, then you > could try mBJ at the PBEsol geometry. > > But anyway, what do you mean by "good" or "not good"? What is the > disagreement between mBJ and experiment? > > F. Tran > > On Wednesday 2016-05-25 15:13, Luis Ogando wrot

Re: [Wien] GaP wurtzite

A/PBE means mBJ calculation at the LDA/PBE geometry, then you > could try mBJ at the PBEsol geometry. > > But anyway, what do you mean by "good" or "not good"? What is the > disagreement between mBJ and experiment? > > F. Tran > > On Wednesday 2016-05-25 15

[Wien] GaP wurtzite

Dear Wien2k community, I have calculated the band structure of GaP in the wurtzite phase with PBE and LDA. After the cell optimization with the correspondent XC potential, I got a direct gap structure with underestimated gap value. The direct gap result is the expected one (

Re: [Wien] MSR1a X mini

lly run -min is faster than min_lapw. > > I have a different opinion about constraining positions. I'm using this > very frequently and have no problems with it. > But: don't be surprised if on these constrained atoms at the end some > forces appear ! > > > On 01/28/2016 02

[Wien] MSR1a X mini

Dear Wien2k community (and specially Prof. Marks), Is there any situation where the "old" "mini" may present a better performance than "MSR1a" or this is an almost impossible situation ? I am working with III-V semiconductors and their heterostructures. Sometimes I am trying to optimize the

[Wien] LDA x PBE for optimization

Dear Wien2k community, I am working with III-V semiconductors (bulks and some combinations/heterostructures of their different compounds). I have noticed that sometimes LDA is better than PBE for convergence in the structural optimizations (in other words, convergence is easier with LDA).

Re: [Wien] LDA x PBE for optimization

; > On Mon, 25 Jan 2016, Luis Ogando wrote: > > Dear Wien2k community, >> >>I am working with III-V semiconductors (bulks and some >> combinations/heterostructures of their different compounds). >>I have noticed that sometimes LDA is better than PBE for conve

Re: [Wien] restoring MSR1a

northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Jan 20, 2016 06:39, "Luis Ogando" <lcoda...@gmail.com&

[Wien] restoring MSR1a

Dear Wien2k community, Just a quick question : considering that I am using MSR1a for an optimization and I want to add more scf cycles using restore_lapw for a previous optimization that did not converge but it was saved using save_lapw, the default parameters for these commands are good

Re: [Wien] passing env variables to lapw1 and 2

What about to include them in the job submission script ? All the best, Luis 2015-11-10 12:32 GMT-02:00 Laurence Marks : > A partial solution is to include them in $WIENROOT/parallel_options, as > all the parallel routines source this file. You may be able

[Wien] Linear constraint and MSR1a

Dear Prof. Marks and Wien2k community, Is it possible to use linear constraints for the atomic positions with MSR1a ? All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Linear constraint and MSR1a

nobody > else has thought" > Albert Szent-Gyorgi > On Oct 14, 2015 19:21, "Luis Ogando" <lcoda...@gmail.com> wrote: > >> Dear Prof. Marks and Wien2k community, >> >>Is it possible to use linear

Re: [Wien] time difference among nodes

Hi Lyudmila, Thanks again ! I will ask them. All the best, Luis 2015-09-29 10:37 GMT-03:00 Lyudmila Dobysheva : > 29.09.2015 14:57, Laurence Marks wrote: > >> If it happens again, one thing to ask them to check is swap usage and >> how much memory is

Re: [Wien] time difference among nodes

Hi Lyudmila, Unfortunately, they do not have "top mode 1" output corresponding to the problem period. Thanks again. All the best, Luis 2015-09-29 10:37 GMT-03:00 Lyudmila Dobysheva : > 29.09.2015 14:57, Laurence Marks wrote: > >> If it happens again, one

Re: [Wien] time difference among nodes

Luis > > > 2015-09-29 3:50 GMT-03:00 Elias Assmann <elias.assm...@gmail.com>: > >> -BEGIN PGP SIGNED MESSAGE- >> Hash: SHA1 >> >> On 09/28/2015 01:58 PM, Luis Ogando wrote: >> > The problem is solved ! The solution was one suggested b

Re: [Wien] time difference among nodes

Assmann <elias.assm...@gmail.com>: > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA1 > > On 09/28/2015 01:58 PM, Luis Ogando wrote: > > The problem is solved ! The solution was one suggested by Lyudmila > > Dobysheva : reboot the nodes. We will never know the origin of the

Re: [Wien] time difference among nodes

ttp://www.numis.northwestern.edu >> Corrosion in 4D http://MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> On Sep 23, 20

Re: [Wien] time difference among nodes

n 10’. > > I am also curious about the load averages. ‘n2’ has larger “mid-term” > and “long-term” load averages than the others, and its “short-term” > average is just as large. I am not sure what that means. > > On 09/23/2015 02:21 PM, Luis Ogando wrote: > > I ca

Re: [Wien] time difference among nodes

yourself. >>> >>> --- >>> Professor Laurence Marks >>> Department of Materials Science and Engineering >>> Northwestern University >>> http://www.numis.northwestern.edu >>> Corrosion in 4D http://MURI4D.numis.northwestern.edu &

Re: [Wien] time difference among nodes

tern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Sep 23, 2015 07:13, "Luis Ogando" <lcoda...@gmail.com> wrote: > >> Dear Prof. Marks, >

Re: [Wien] time difference among nodes

verybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Sep 23, 2015 06:31, "Luis Ogando" <lcoda...@gmail.com> wrote: > >> Dear Prof. Blaha and Lyudmila Dobysheva, >> >>Many thanks for your comments ! &g

Re: [Wien] time difference among nodes

Dear Prof. Blaha and Lyudmila Dobysheva, Many thanks for your comments ! Unfortunately, users have no privileges in the cluster. I will send your comments to the administrators and let's see what happens. Many thanks again, Luis

[Wien] time difference among nodes

into these nodes while your job is running ? > If yes, login on 2 nodes (in two windows) and runtop > > c) If nothing obvious is wrong so far, test the network by doing some > bigger copying from/to these nodes from your $home (or $scratch) to see if > file-io is killing you. >

Re: [Wien] time difference among nodes

* Other jobs on the node > * Zombie process(es) > * Too many mpi > * Bad memory > * Full disc > * Too hot > > If you have it use ganglia, if not ssh in and use top/ps or whatever SGI > has. If you cannot sudo get help from someone who can. > On Sep 18, 2015 8:58 PM, "Luis O

Re: [Wien] time difference among nodes

work by doing some > bigger copying from/to these nodes from your $home (or $scratch) to see if > file-io is killing you. > > > On 09/21/2015 02:51 PM, Luis Ogando wrote: > >> Dear Prof. Marks, >> >> Many thanks for your help. >> The administrators said t

[Wien] time difference among nodes

Dear Wien2k community, I am using Wien2k in a SGI cluster with 32 nodes. My calculation is running in 4 nodes that have the same characteristics and only my job is running in these 4 nodes. I noticed that one of these 4 nodes is spending more than 20 times the time spent by the other 3

Re: [Wien] Charge convergence necessity

point I might decrease this by a factor of 4-10, never more than this. N.B., for a preconvergence before switching to MSR1a -cc 0.05 is often good enough. On Wed, Jul 15, 2015 at 7:08 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Wien2k community, I would like to know in which

[Wien] Charge convergence necessity

Dear Wien2k community, I would like to know in which situations the charge convergence is really necessary. All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Dear Martin Gmitra, Some time ago, we had some comments about this issue in the mailing list. Please, take a look at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html . Nevertheless, your specific questions should be answered by more experienced users/developers.

[Wien] Error in OPTIC

Another relevant information: when performing a sequential calculation for a previously problematic K-grid (parallel execution), OPTIC works without any error. All the best, Luis ___ Wien mailing list

[Wien] mBJ and gap along z axis

Dear Wien2k community, I am using mBJ in a homostructutre, for example, a wurtzite InP supercell with stacking faults along the z axis that correspond to a zinc blend region. I would like to see the gap evolution along the z axis. By now, I am using a very naive approach comparing the

Re: [Wien] MSR1a information request

. On Wed, Sep 17, 2014 at 8:48 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Marks, What do you mean with a large discrepancy in the new charge density ? I am facing some problems with a change in :NEC03 around 2.15. Would this be the case ? All the best

Re: [Wien] MSR1a information request

Dear Prof. Marks, What do you mean with a large discrepancy in the new charge density ? I am facing some problems with a change in :NEC03 around 2.15. Would this be the case ? All the best, Luis PS: I am using Wien2k-13 2014-09-16 9:42 GMT-03:00 Laurence Marks

Re: [Wien] MSR1a information request

and other things are fine reduce the trust step in case.inM from 0.35 to 0.1. I perhaps have a cure, but it needs testing and may turn out not to be a cure. On Wed, Sep 17, 2014 at 8:48 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Marks, What do you mean with a large

Re: [Wien] Hard charge convergence

, Luis Ogando wrote: Dear Professor Tran, Thank you for your response. Actually, I am doing structure optimization, so energy is the most important parameter (and forces due to free parameters). Perhaps, I am being too strict when asking for charge convergence during structure

[Wien] Hard charge convergence

Dear Wien2k community, I would like some general hints for a system with a difficult charge convergence. In my case, I got the energy convergence (-ec 0.0001), but not the charge one (-cc 0.0001). Would it be acceptable to increase the charge convergence criterion to -cc 0.0005 ? I am

Re: [Wien] Hard charge convergence

a degree of convergence which satisfies you. F. Tran On Tue, 2 Sep 2014, Luis Ogando wrote: Dear Wien2k community, I would like some general hints for a system with a difficult charge convergence. In my case, I got the energy convergence (-ec 0.0001), but not the charge one (-cc

Re: [Wien] pbs_tmrsh x ssh

, 2014 at 3:07 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Wien2k community, SSH is forbidden in my computation center due to misuse. I tried the hopen suggestion given by Prof. Marks to circumvent the ssh use without success. By now, I am only able to use one cluster node each

Re: [Wien] pbs_tmrsh x ssh

:45 GMT-03:00 Luis Ogando lcoda...@gmail.com: Hi, Another link that can be useful is: http://www.open-mpi.org/faq/?category=building#build-rte-tm Anyway, I will try it and let you know the results. All the best, Luis 2014-07-23 18:30 GMT-03:00 Gavin Abo gs

[Wien] pbs_tmrsh x ssh

Dear Wien2k community, SSH is forbidden in my computation center due to misuse. I tried the hopen suggestion given by Prof. Marks to circumvent the ssh use without success. By now, I am only able to use one cluster node each time (as in a SMP machine), but the guys from computation

Re: [Wien] (no subject)

Hi Sikander, Try to accept the case.struct suggested by sgroup and see what happens. Other option is to use x patchsymm and use the case.struct generated. You have a problem with the symmetry operations. Have you edited the case.struct keeping the previous symmetry operations ? All

Re: [Wien] SO coupling and mBJ

? All the best, Luis 2014-05-30 13:45 GMT-03:00 t...@theochem.tuwien.ac.at: Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully

Re: [Wien] SO coupling and mBJ

/abstract/10.1103/PhysRevB.82.205212 http://iopscience.iop.org/0953-8984/24/20/205503/ http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829674 On Fri, 30 May 2014, Luis Ogando wrote: Dear Tran, Thank you for your comment. I am interested in extracting kp parameters

Re: [Wien] Wien2k stopped working

things out. On Wed, May 28, 2014 at 8:23 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Wien2k community, I have Wien2k 13.1 installed in a SGI cluster using ifort, icc and Open MPI. The installation was a hard work (I would like to thank again the help from Prof. Lawrence Marks

[Wien] Open MPI

Dear Wien2k Community, Just a quick question, what is the recommended version of Open MPI ? All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Open MPI

. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On May 27, 2014 6:51 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Wien2k Community, Just a quick question, what is the recommended version of Open MPI

Re: [Wien] convergence problem :: runsp_c_lapw

Dear Prof. Marks, Just a quick question: if someone reduce the greed to a very low value but go back to the default values in case.inm for the last iterations, is it safe ? All the best, Luis 2014-04-24 9:15 GMT-03:00 Laurence Marks l-ma...@northwestern.edu: Why did you

Re: [Wien] Need help

Hi Khan, Did you apply x patchsymm? All the best, Luis 2014-04-15 6:21 GMT-03:00 kalsoom Khan kkkhan.qu...@yahoo.com: Dear all I am making the supercell but when i doped an atom.. i get this problem ERROR: (multiplicity of atom 20 )*(number of

[Wien] PHONOPY and symmetry

Dear WIEN2k community, I am trying to use PHONOPY to calculate phonon dispersion curves for InP in the zincblend phase as a test. I used an optimized structural parameter to build a 3x3x3 supercell using the supercell utility program. After that, PHONOPY built two other supercells displacing

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