[Wien] CBM problem in 2H-ABO2 type semiconductors

Dear Wien2k users I have tried to compute mbj band structure of 2H-ABO2 type semiconductors using latest version of Wien2k. I got that the VBM is same as reported in literature but CBM is at M zone boundary while in literature it is at Gamma. How I can overcome this uncertain situation? I also

Re: [Wien] (no subject)

Dear Wien2k User I am still waiting for my question. The question is that If a compound shows two band gaps, direct and indirect then which one should be compared with optical/experimental band gap? regards *Bhamu* On Fri, Jan 9, 2015 at 10:56 AM, Dr. K. C. Bhamu kcbham...@gmail.com wrote

[Wien] (no subject)

Dear Wien2k Users Optical band gap of a ternary compound is 3.5eV and by theoretical calculations its showing two band gaps direct and indirect around 2.1 and 3.2 eV, respectively. Which band gap I should use to compare with optical value? regards Bhamu

Re: [Wien] (no subject)

). The experimental gap can be both, the fundamental (maybe indirect) or the optical gap, this depends if the experimental gap was measured optically or by photoemission/inverse PE. On 01/29/2015 02:11 PM, Dr. K. C. Bhamu wrote: Dear Wien2k User I am still waiting for my question

Re: [Wien] query about unmodified BJ potential

Dear Blaha and Wien2k users I am still waiting a response for my query. Thanks *Dr. K. C. Bhamu(Dr. D. S. Kothari Postdoc Fellow)Thin Films Membrane Science Lab.Department of PhysicsUniversity of Rajasthan, Jaipur, IndiaMob. No. +91

[Wien] query about unmodified BJ potential

*Dr. K. C. Bhamu(Dr. D. S. Kothari Postdoc Fellow)Thin Films Membrane Science Lab.Department of PhysicsUniversity of Rajasthan, Jaipur, IndiaMob. No. +91-9782911977* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at

Re: [Wien] ERROR in Optical Properties Calculation

*Dr. K. C. Bhamu(Dr. D. S. Kothari Postdoc Fellow)Thin Films Membrane Science Lab.Department of PhysicsUniversity of Rajasthan, Jaipur, IndiaMob. No. +91-9782911977* On Tue, Jun 23, 2015 at 8:25 PM, Dr. Amit Soni [MU - Jaipur] amit.s...@jaipur.manipal.edu wrote: Dear

[Wien] (no subject)

Dear Wien2k users I have computed electronic and optical properties of AgAlO2 compound using mBJ potential which show indirect band gap 2.83 eV and direct band gap 4.23 eV. The first peak in the imaginary part of the dielectric functions occurs around 5.2 eV which lies in the UV region. My query

[Wien] not reproducing MM in Cr

calculation: ENE: -4203.54297869 MMI001: 1.22743 For FM calculation I got reasonable results : I got ENE -2101.76760659 MMI 0.000 Sincerely *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403

Re: [Wien] Different Plasma Frequency (PF) for bulk and supercell Na

Dear sajjad I am also a beginner but I must suggest you to choose 18*18*3 k points for 1*1*6 supercell in comparison with bulk. As volume in real space is inversely proportional to volume of reciprocal space. Larger the volume in real space lower the volume in reciprocal space. So while computing

Re: [Wien] not reproducing MM in Cr

rely Bhamu *------------Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977* On Fri, Oct 9, 2015 at 3:26 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > for AFM you should have 2 different MMI

Re: [Wien] SCF is not conversed in 11 iteration for TiC test case

Thank You Prof Marks But I also tried with -ec 0.0001 and left unchecked -cc as mentioned below: Dear All wien2k users I have selected the following parameters: 3% reduction, rkmax 7, lmax 10, kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file, instgen_lapw - no spin

[Wien] (no subject)

Dear Gavin Abo I satisfied with your previous reply but just for query I have another question. I checked TiC.outputm file as mentioned on page no 73 of UG for grep..WARN. its shows root@lenovopc:~/wien_work/excercise/TiC# grep :WARN TiC.outputm :WARN : Iteration 13 occurs more

[Wien] Basic query like a beginner

Hello Wien community Previously I attacked directly on some complex calculations and got some errors. So I started from beginning and tried to reproduce the results given in UG for Ni and TiC. I am using lates version of Wien2k on Lenovo leptop 4GB ram ifort compiler. I fellowed strictly process

[Wien] (no subject)

Hello Every one In India we are celebrating today as teachers Day. Many of us are teachers who direct us to correct the calculation. For these teachers I wish you a very happy teachers Day!!! regards Bhamu ___ Wien mailing list

Re: [Wien] Basic query like a beginner

Thank you very much Prof Gavin Abo for nice explanation. Now, I got it. Bhamu On Fri, Sep 4, 2015 at 1:53 AM, Gavin Abo wrote: > See comments below: > > *For TiC* (I already posted this query few month ago and got a quick > reply from Prof. Marks) > >

[Wien] (no subject)

Dear Wien2k Users I am trying to do minimization. I ran the scf with -fc 1 and resultant forces are less than 5 i.e. these are: GGA.scfm::FOR001: 1.ATOM 0.000201 0.00 0.00 0.00 total forces GGA.scfm::FOR002: 2.ATOM 0.00 0.00 0.00

Re: [Wien] basic query for band gap

Dear Prof Blaha and others users I want any comment on below mentioned query. Dear Users > I was reading a paper "Vol 17 No 11, November 2008, Chinese Physics > B, First-principle study of native defects in CuScO2 and CuYO2". > In which, at the page no 3 paragraph 2 on right panel authors said

[Wien] basic query for band gap

Dear Users I was reading a paper "Vol 17 No 11, November 2008, Chinese Physics B, First-principle study of native defects in CuScO2 and CuYO2". In which, at the page no 3 paragraph 2 on right panel authors said that "For the previous calculation of several similar compounds, Yanagi et al [4]

[Wien] query regarding opticplot

Dear Prof Blaha and users I want to plot optical properties directly from terminal. I am getting plot with a single column but I want to plot two/three column simultaneously (E vs XX together). Is there any idea? I tried to change script of optic plot program but could not succeeded. set

Re: [Wien] query regarding opticplot

Thank you Gavin. I got it. I have some doubts for more details. First I will try and then inform you. Like colour change, linewidth (this may be useful in case of doss) Sincerely Bhamu On Mon, Sep 21, 2015 at 5:21 AM, Gavin Abo wrote: > Example in a bash ($) terminal: >

[Wien] Query for optimization

in Gavin.struct, scf, clmsum > relaxation steps summarized in Gavin.scf_mini > stop forces small, minimization stopped" I am enclosing here with my case.struct file with rmt reduction of 7% (for -4 to 4 range it was with 5 % rmt reduction). *--

Re: [Wien] query regarding opticplot

> > Am 20.09.2015 um 08:15 schrieb Dr. K. C. Bhamu: > >> Dear Prof Blaha and users >> I want to plot optical properties directly from terminal. I am getting >> plot with a single column but I want to plot two/three column >> simultaneously (E vs XX together). >&g

Re: [Wien] (no subject)

Yes, now it looks like real. I just changed covalent radius. Thank you Dr. Fecher. Bhamu *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977* On Thu, Dec 3

Re: [Wien] (no subject)

2.2015 11:20, Dr. K. C. Bhamu wrote: > >> The Sc atom should be bonded only with O but when I see by repetition of >> unit cell in X and Y-direction I saw that Sc atom is also bonded by >> surrounding Sc. So it make me in doubt that whether the structure is >> fine o

Re: [Wien] (no subject)

. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien

[Wien] (no subject)

Sc. So it make me in doubt that whether the structure is fine or there is any mistake in strut file. I am enclosing my strut file Give your valuable suggestions please. Sincerely yours Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow

Re: [Wien] (no subject)

Did you select proper directory? Check on the top whether you are working in current working DIR or old one. If you are still in old DIR select "change DIR" from left menu and choose proper DIR. Hope it will help. regards *------------Dr. K

[Wien] difference between Wien2k tar file and wien2k executable file

Dear Prb Blaha What is the difference between Wien2k tar file and wien2k executable file? Sincerely Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] difference between Wien2k tar file and wien2k executable file

compile WIEN2k (for reasons such as they > don't have the compilers or don't know how to use a compiler). > > On 12/25/2015 10:24 AM, Dr. K. C. Bhamu wrote: > >> Dear Prb Blaha >> >> What is the difference between Wien2k tar fil

Re: [Wien] query about k-mesh shifting

t contains list of kpoints. > You can check whether gamma (0 0 0) is inside or not > 2016. 5. 31. 오전 4:17에 "Dr. K. C. Bhamu" <kcbham...@gmail.com>님이 작성: > >> Dear Wien2k users >> I performed a calulation but I forgot whether it was with k-mesh shit or >> witho

Re: [Wien] BerryPi

*Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977* On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra <lokanath.patra...@gmail.com > wrote: > Dear Users, > > I am trying to calculate born effectiv

Re: [Wien] BerryPi

What you need it to shift both position i.e. 0.5 to 0.501 and 0. to 0.0010. Problem will be solved. regards *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob

Re: [Wien] BerryPi

e structure files used in “initial” >> calculation and after the displacement is introduced? >> >> Thank you >> Oleg >> >> > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: >> > >> > Dear Lokanath >> > >>

Re: [Wien] BerryPi

Rubel <oru...@lakeheadu.ca> wrote: > >> Would it be possible to attach the structure files used in “initial” >> calculation and after the displacement is introduced? >> >> Thank you >> Oleg >> >> > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu <kcbham...@

Re: [Wien] BerryPi

something wrong in your struct file. In your original file RMT is 2.39. I suggest plz focus on RMT for Bi in new structure. Hope you now know the source of error. regards *------------Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of

Re: [Wien] Non-magnetic calculations

Hello Komal run_lapw represents simple scf calculation which does not include any magnetic/SO/SP effect while runsp_c_lapw should be invoked if you are using spin polarised complex calculation. Regards Bhamu On 27-Feb-2016 4:46 pm, "Dr. Komal Bapna" wrote: > Dear Wien

Re: [Wien] Non-magnetic calculations

Thank you Prof Marks I updated my concept now. regards Bhamu On 27-Feb-2016 6:49 pm, "Laurence Marks" wrote: > Sorry, but the other email response was not right. > > run_lapw uses just the full density, no spin. Probably what you want to > use. > > runsp_c_lapw has the

[Wien] error in x spaghetti for parallel computing

Dear Wien2k Prof Blaha and Gavin I ran my job on remote server using two nodes (64 cores). Everything went fine till" x lapw2 -p -band -qtl (checked with cat *.error). I inserted :FER into case.insp Then I ran x spaghetti and the following error occured: ERROR IN OPENING UNIT: 7

Re: [Wien] error in x spaghetti for parallel computing

for this node ssh: connect to host nid01521 port: Connection refused^M lines are repeatitativelly written here for around 50 times for this node LAPW2 END 490.570u 24.737s 11.05.91 77.3% 0+0k 79259539+1284375io 8pf+0w Sincerely Bhamu On Wed, Feb 17, 2016 at 1:45 PM, Dr. K. C. Bhamu <kcb

Re: [Wien] error in x spaghetti for parallel computing

Dear Prof blaha and all my problem is now resolved. Thanks *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9975238952* On Wed, Feb 17, 2016 at 1:45 PM, Dr. K. C. Bhamu

[Wien] optic program crashed

Dear Users and developers I ran my job via slurm job file on a remote server (2 nodes/64 cores) everything went fine upto DOSS but when I ran "x optic -p" through job file the below mentioned message occurred: [1] 1371 ssh: connect to host nid01855 port 204: Connection refused^M [1] + Exit 255

Re: [Wien] optic program crashed

Plz see my updates on optic: > ssh: connect to host nid01855 port 204: Connection refused^M >>> this > error is removed now. > [1] + Exit 255 ( $remote $machine[$p] "cd $PWD;$t > $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> > .timeop_$loop > *** OPTIC

Re: [Wien] optic program crashed

Sorry to interrupt you again. I got my scratch DIR. I will try by tomorrow and then report it back with new updates. Thank you very much. Bhamu On Sat, Feb 20, 2016 at 12:13 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Plz see my updates on optic: > >> ssh: connect to

Re: [Wien] (no subject)

You can take it from experimental reported data (i.e. experimental relaxation time). Bhamu On Sun, Feb 21, 2016 at 1:14 PM, boudiaf khadidja < boudiafkhadidj...@gmail.com> wrote: > in the BoltzTraP code, if the relaxation time taken as a constant, what it > is this constant equal? > >

Re: [Wien] Received 1 out-of-context eager message(s)

<pbl...@theochem.tuwien.ac.at> > wrote: > >> Change in case.in2(c) TETRA to TEMP 0.00x (x=2-6) >> >> On 04/21/2016 07:12 AM, Dr. K. C. Bhamu wrote: >> > Dear Prof. Peter and other HPC experts >> > >> > Please give you input on the followi

Re: [Wien] need help

Dear Rishi I dont know about below input but at the top: 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0 (unchanged) 120.0 (number of valence electrons from case.scf file) Sincerely Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S

[Wien] how to increase number of k points through script

Dear Wien2k experts I want to increase k points for optic program. None program run on terminal. So,I run each program via script. Everything is fine. Now I want to increase number of k-points for optical properties so please suggest me how to run "x kgen" through script (SGE) so that I can

[Wien] Fwd: Thank you Tran two more query for DOSS and band

should not be a problem to transfer them. > > F. Tran > > On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote: > > Date: Sat, 23 Apr 2016 09:10:46 >> From: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users < >> wien@zeu

Re: [Wien] which file I can delete

> Hi, > > When a calculation is completed, it is recommended to use > save_lapw to save the important files (inputs, scf, clmsum) > under a new name. Since the vector file is not included in these > renamed files it should not be a problem to transfer them. > > F.

Re: [Wien] which file I can delete

Thank you all for nice explanation. I got the point. Sincerely Bhamu On Mon, Apr 25, 2016 at 12:20 PM, Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > Indeed I never use the scf file when I restart a calculation. > Have a nice week > Xavier > > Le 25/04/2016 08:38, Stefaan

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

, this sign of any error or we can neglect this? regards Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Sat, Apr 23, 2016 at 6:51 PM, &l

Re: [Wien] how to increase number of k points through script [Revised]

I think I got my answer my self. I should run init_lapw and then increase the k-points and then re-run init_lapw if one has to reduce the k-points. regards Bhamu On Sat, Apr 23, 2016 at 1:13 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Wien2k experts > > I want to in

Re: [Wien] how to increase number of k points through script [Revised]

Yes, agreed!!! Then how to increase the k-points for optic program through job script? Because in job file we can mention only "x kgen" but then what about the number that we need to define? Sincerely Bhamu ------------ Dr. K. C. Bhamu (UGC-Dr. D.

Re: [Wien] how to increase number of k points through script [Revised]

x kgen"? That might work. For example, if want "x kgen" to run with 2000 > k-points, you could try adding to the job script: > > echo "2000" > kgenpt > x kgen < kgenpt > > On 4/23/2016 2:03 PM, Dr. K. C. Bhamu wrote: > > Yes, agreed!!!

Re: [Wien] A small query

Dear Dr. Tran In addition to this query, my mail is just for your confirmation whether I did correct or not. I optimized atomic positions using lda. Then did "save_lapw -d lda" and run mbj as suggested in UG. I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p" Does it correct or

Re: [Wien] A small query

Thank you Dr Tran. Kind regards Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Tue, May 24, 2016 at 5:48 PM, <t...@theochem.tuwien.ac.at>

Re: [Wien] A small query

100.228357 0.67 0.00 -100.228357 total forces I checked for struct file and in both cases struct files were same. What is the reson for difference in forces? Kind regards Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow

[Wien] gather_energy.pl related issue

Dear Users/Gavin I copied gather_energy.pl into PWD and did chmod +x gather_energy.pl.Then I followed [bhamu@physics mbj3]$ gather_energy.pl mbj3 cat: mbj3.energy_??: No such file or directory [bhamu@physics mbj3]$ I have the following energy files: mbj3.energy mbj3.energy_1

Re: [Wien] gather_energy.pl related issue

ust ignore the error. > > If mbj3.energy is empty before that is fine. However, it is not fine if > mbj3.energy is empty after running gather_energy.pl. It should combine a > non-empty mbj3.energy_1 and mbj3.energy_2 into a non-empty mbj3.energy. > > On 5/20/2016 10:31 PM

[Wien] bash: 0: command not found error

Dear Prof Peter and Gavin I am getting strange error that I never seen. I had computed band structure without any error previously with same configuration. I am not sure this is Wien2k issue of any other. So I am posting this mail with a hope for help. I installed latest Wien2k without any error

Re: [Wien] clminter issue

le. If I run the command "min -j 'run_lapw -p -I -fc 1.0 -i 100'' it means it is for MSR1a scheme but in my case.inm it shows MSR1 only, why so? regards *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa Univers

Re: [Wien] clminter issue (modified mail for last mail)

s > Earlier it was occurred in 4th cycle. > > If I run the command "min -j 'run_lapw -p -I -fc 1.0 -i 100'' it means it is > for MSR1a scheme but in my case.inm > it shows MSR1 only, why so? > > regards > > > > > > > > *Dr. K. C. Bhamu(U

Re: [Wien] clminter issue (modified mail for last mail)

100 and now 5 cycle is going on and no step size error occurred till now. 4. If I run the command "min -j 'run_lapw -p -I -fc 1.0 -i 100'' it means it is for MSR1a scheme but in my case.inm it shows MSR1 only, why so? *------------Dr. K. C. Bhamu(UGC-Dr. D. S

[Wien] clminter issue

ized positions and by using then I should start new scf. Any kind of reply will be highly appreciated. sincerely *------------Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-4

Re: [Wien] clminter issue (modified mail for last mail)

query in point no 2 is solved. Not its working. Plz see rest three queries. regards Bhamu On Sun, Apr 17, 2016 at 12:17 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Thank you Prof Laurence > plz see below queries > > *1.* In the link > http://www.

Re: [Wien] clminter issue (modified mail for last mail)

ove the RKMAX or change the RMTs". My query is: Does it take -cc 0.0001 and -cc 0.001 (default values) automatic for SCF or we should add it in mini scriptso that we do not need to run run_lapw again unless we want to improve the RKMAX or change the RMTS Sincerely *-------------

Re: [Wien] clminter issue (modified mail for last mail)

Thank you very much Prod Laurence. Regards Bhamu On 18-Apr-2016 4:40 am, "Laurence Marks" <l-ma...@northwestern.edu> wrote: > > > On Sun, Apr 17, 2016 at 11:16 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> > wrote: > >> Dear Prof Laurence >> >&

[Wien] Received 1 out-of-context eager message(s)

after the several run I am getting: :WARN : RESULT OF INTEGRATION: 1216.50398; SHOULD BE: 1216.5 in a hexagonal stricture. regards *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403

Re: [Wien] A small query

fferent, and since LDA and mBJ are very > different potentials, then the values can be very different. > Anyway, this is not important since only the band structure should > be considered after a mBJ calculation. It's not necessary to use -fc > with mBJ. > > On Tuesday 2016-05-2

[Wien] Boltztrap query

Dear Users, I have a regular conversed scf. But to run a Boltztrap, we need case.energy at higher k-mesh. I do not know when/how one should run it for a denser mesh. I have two queries here: Que. 1. How to run scf for a denser k-mesh? As per my understanding one has to run A. run a regular

Re: [Wien] Error while using mBJ in version Wien2k 14.2

In Wien2k_14.2 version The following procedure sets automatically mBJ calculation: save your pbe/lda scf calculation and then follow below steps: 1. init_mbj_lapw 2. run_lapw -p -i 1 -NI 3. save_lapw -d "name_of_yr_DIR" 4. init_mbj_lapw 5. select option:0/1/2/3 as you want. edit case.inm and

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

Yeah, I am also using gmail account and I got this notification many times. Bhamu On Mon, Jan 30, 2017 at 9:57 PM, Peter Blaha wrote: > Still it seems to happen mostly on gmail accounts ? (except Ludmilla). > > It is even more strange, since mailman "resets" your

Re: [Wien] [Solved] L2main - QTL-B Error

to Ga2 ? > > Is this what you really want ??? > > Am 28.01.2017 um 20:31 schrieb Dr. K. C. Bhamu: > >> Dear Prof. Peter, >> >> >> I was running a hexagonal structure. The parent structure was conversed >> without any error. >> >> Now, I wante

[Wien] L2main - QTL-B Error

Dear Prof. Peter, I was running a hexagonal structure. The parent structure was conversed without any error. Now, I wanted to dope "N" for "O" site in a unit cell of two formula unit. Again, it ran without any error. At this point I wanted to see effect of "Ueff" on the band gap as you

Re: [Wien] problem in struct2xyz converter

gt; Enter the unitcell-repetitions (like 0x0x0 or 1x1x1) > NX NY NZ= > 1 1 1 > struct2xyz END > 0.0u 0.0s 0:02.28 0.0% 0+0k 0+16io 0pf+0w > username@computername:~/wiendata/case$ ls -l case.xyz > -rw-rw-r-- 1 username username 3088 Feb 16 17:40 case.xyz > > On 2/16/2017 2:17 P

Re: [Wien] [solved] problem in struct2xyz converter

directory listing (with ls) in the directory > xyz? > > As you know, the directory name and filename must match [ > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13662.html > ]. > > case.struct in directory case > > or > > xyz.struct in directory xyz

[Wien] Mulliken populatin

Dear Prof. Peter and other expert user Could you please tell me where is the Mullikens population printed of how we can get it from Wien2k out files? Sincerely Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] problem in struct2xyz converter

Dear Wien2k Users I am trying to convert my struct file into xyz format but I am getting below error: forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write Image PCRoutineLineSource struct2xyz

[Wien] job is crashing [lapw2] on cluster

Dear Prof. Peter and experts Greetings!!! This is error is severely reported previously but I could not find a solution. The error occurs after several scf cycles in 2Doptimization case for hexagonal structure ** in cycle 17ETEST: .0626 CTEST: -.97 Fallback to

Re: [Wien] WARNING: K-list has changed

or shorten the email. > If they only happened in the first cycle (iteration), then it might be > safe to ignore the WARNINGs. > No, I am getting ""case.scf: :WARNING: Density Matrix or Orbital Potential has changed" in each scf cycle. Hope someone other will look for th

Re: [Wien] [please pay attention] query for mpi job file

Thank you very much Prof. Lyudmila Please see my updated reduced query. > I do not use mpi, only simple parallelization over k-points, so I will > answer only some of your questions. > > (1) is it ok with mpiifort or mpicc or it should have mpifort or > mpicc?? > > I do not know and I even

[Wien] query for mpi job file

Dear Experts I just installed Wien2k_16 on a sge cluster (linuxifc) with 40 nodes with each node having 16 core and each core has 4GB RAM (~2GB/ processor), 40 Gbps Infiniband interconnect. I used "mpiifort" and "mpiicc" compiler with scalapck, blas, fftd3 and blacs library (without ELPA and

Re: [Wien] [almost solved but some warning messages are there] problem in 2Doptimize.job or in my method ...

Dear Prof. Gerhard I could solve the nn problem and for the same I send a detailed email which is pending with admin for approval as it is more than 40kb. In brief, what I did is just shifted the principal O(Z) position to 0.011 towards x-y plane (from 0.089*** to 0.078) and then there was

[Wien] WARNING: K-list has changed

Dear Gavin I am facing same problem case.scf: :WARNING: Density Matrix or Orbital Potential has changed case.scf: :WARNING: K-list has change that you answered in your previous email: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html and Prof. Marks mentioned that

Re: [Wien] [please pay attention] query for mpi job file

Dear Experts, Could someone please help me in running mpi job for below query: Sincerely Bhamu On Tue, Jan 17, 2017 at 10:50 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Experts > > I just installed Wien2k_16 on a sge cluster (linuxifc) with 40 nodes with > each n

Re: [Wien] [not solved] WARNING: K-list has changed

and now the volume and c/a ration values are 0 and +4 and this warning is not occurring now. What may be possible reason for this warning message. Sincerely Bhamu On Wed, Jan 18, 2017 at 11:12 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Thank you Gavin for quick reply, > > I th

Re: [Wien] regarding patch for mixer.F

warn, give notice, or caution" > > You do not have an error, the code is correctly warning you of something > you should pay attention to. Probably you did not delete the old > case.broyd* files. You should not change the code. > > On Thu, Jan 19, 2017 at 12:17 PM, Dr. K

[Wien] regarding patch for mixer.F

Dear Prof. Peter and Gavin, While 2Doptimization, I am getting below warnings: 1. :WARNING: K-list has changed this warning is mentioned at line number 1021 in mixer.F and 2. write(21,*)':WARNING: Density Matrix or Orbital Potential has changed (598) To fix these two warnings, I found

Re: [Wien] questions about Wien2k

I want to add one more query and want to explore part of question 2 For example, 1. In a case of the optical properties for a system where we have a,b and c different. In such case we define xx, yy and zz in case.inop and get three components in the case.epcilon file. Does it simply mean that

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

than experiment. >>> >>> Pb ??? this is very "relativistic" ! Did you consider spin-orbit >>> coupling ? >>> >>> And last but not least, I have no idea how you calculate exciton >>> binding energies from a single particle spectrum. We wou

[Wien] Lastly (for size of sphere)

Dear Prof. Peter I am using 5% rmt reduction and after reducing rmt by 5% rmt for both Pb and I it remained same (2.5) so during initialization. So, I reduced rmt for "I" by 0.2/0.3 manually. Can I do this?? Sincerely Bhamu ___ Wien mailing list

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

t; >> >> One more question: >> how iqtlsave will change the calculation if I coose it as "0"? >> >> Kind regards >> >> >> >> >> Dr. K. C. Bhamu >> (UGC-Dr. D. S. Kothari Postdoc Fellow) >> Department of Ph

[Wien] regarding exciton binding energies

Dear Wien2k Prof. Blaha and other Wien2k experts, To put a joint paper on complex Metal-organic halide perovskites, I am trying to reproduce some experimental results measures by my collaborator. For my complex system, I got low frequency dielectric constant value of ~5.6 and the calculated the

[Wien] regarding hanging of job and mBJ

Dear Wien2k users, A. Sometime my jobs are hanged without completing a scf cycle after couple of cycle. So, I do two things: 1. clean_lapw and re-run the scf cycle and 2. without do a clean_lapw I simply re-run the scf cycle. In both cases I get conversed scf. Is there any problem with such a

Re: [Wien] regarding hanging of job and mBJ

> Probably your are using an old version of WIEN2k with the old scheme > to find the solution of the nonlinear equation in brj.f. You should get > the new version brj.f which avoids such problems. > No, I am using latest version of Wien2k with mkl+ifort. It is not for all case. It happens for few

Re: [Wien] regarding hanging of job and mBJ

ith mBJ. > Thank you very much Tran. > > F. Tran > > On Tuesday 2016-10-25 04:55, Dr. K. C. Bhamu wrote: > > Date: Tue, 25 Oct 2016 04:55:23 >> From: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.th

Re: [Wien] regarding hanging of job and mBJ

on, but does occur. > > On Tue, Oct 25, 2016 at 11:48 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> > wrote: > > Yes, I am using mpi+ k- point parallization. > > > > As per sge.job file. > > > > Bhamu > > > > > > On 25-Oct-2016 8:46 PM, &

Re: [Wien] regarding hanging of job and mBJ

utine. With the older version, lapw0 > > could hang in rare cases. So, I don't understand why lapw0 is hanging > > in your case. > > > > On Tuesday 2016-10-25 14:42, Dr. K. C. Bhamu wrote: > > > >>Date: Tue, 25 Oct 2016 14:42:08 > >>From: Dr. K.

Re: [Wien] regarding hanging of job and mBJ

One additional information. I observed that this is happening at the time when I logged in my cluster. I logged at 8:00P.M. and I just checked the status and the job have been suspended at 8:00 P.M. Is it a cause of suspension? Dr. K. C. Bhamu

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