Re: [Wien] FERMI' - INTEGRATION FAILED.
Dear Wien2k users, I have seen the previous mailing list, in which I have encountered the same error & overcome the same problem by increasing the number of k points. In this case also I have increased the k points from 2 to 8 & the simulation is running now till without error. However, only one structure is completed in volume optimization & I have to wait to see whether there are no errors in subsequent structural optimization. Prof. Peter Blaha also commented that we may use TEMP with 0.002 instead of TETRA. However, my query is if we do change that, I think, we should need to run structural optimization from scratch, is it so? with regards, On Tue, 21 May 2024 at 19:05, shamik chakrabarti wrote: > Dear Wien2k users, > > I have started a simulation on metal doped > LiMO2. Pristine LiMO2 was completed smoothly. However, when doping with > some other metal partially in place of M, the volume optimization was run > smoothly for -5 & -3 % case.struct. The error appeared when it started to > simulate -1% case.struct. The error is > > 'FERMI' - INTEGRATION FAILED.STOP IN DOS > 'FERMI' - RESULT OF INTEGRATION: 215.89806; SHOULD BE: 216.0 > > I am using 2 k-points for 32 atomic cell with AFM configuration. I am > using -orb -nlvdw. > > Looking forward to your response in this regard. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] FERMI' - INTEGRATION FAILED.
Dear Wien2k users, I have started a simulation on metal doped LiMO2. Pristine LiMO2 was completed smoothly. However, when doping with some other metal partially in place of M, the volume optimization was run smoothly for -5 & -3 % case.struct. The error appeared when it started to simulate -1% case.struct. The error is 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 215.89806; SHOULD BE: 216.0 I am using 2 k-points for 32 atomic cell with AFM configuration. I am using -orb -nlvdw. Looking forward to your response in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] unit of eval in case.in2
Dear Prof. Gavin, Thank you so much for your elaborate answer. I really appreciate it. Thanks once again. with best regards, On Sat, 11 May 2024 at 20:47, Gavin Abo wrote: > To find the answer to your question, it might help to look at the WIEN2k > 23.2 source code. > > In SRC_lapw2/fermi.F, lines 108 and 109 should have: > > IF(myid.EQ.0) write(21,'(//,27h TEMP.-SMEARING WITH > ,f10.5,4h Ry )') & > etemp > > In x_lapw, line 979 should have: > > 21,'$file.scf2$sc$hf$updn','unknown','formatted',0 > > From the above, it looks like the file unit 21 would be a calculation case > file having the file extension .scf2*, where * could be hf for .scf2hf for > example depending on the type of calculation being ran. > > I would suggest setting eval as 0.0018 in case.in2, then check the > case.scf2* file(s) after lapw2 finishes running to see if it prints > > TEMP.-SMEARING WITH 0.0018 Ry > > Then, do it again but with 0 in case.in2, then check the case.scf2* > file(s) to see if it prints > > TEMP.-SMEARING WITH 0 Ry > > or if it instead prints > > TEMP.-SMEARING WITH 0.0018 Ry > > The WIEN2k 23.1 (or 23.2) userguide [1] on page 160 has > > eval when efmod is set to TEMP(S) (eval=0 will lead to room > temperature broadening, 0.0018 Ry ... > > If I interpreted the userguide correctly, by setting eval to 0, the > program uses that as a shorter way to set 0.0018 for room temperature > broadening in units of Rydberg (Ry) such that in the case.scf2* file you > will likely find > > TEMP.-SMEARING WITH 0.0018 Ry > > In summary, if you inspect the case.scf2* output file, it looks like you > could determine what the program is correctly using compared to the eval > value you set. > > [1] http://wien2k.at/reg_user/textbooks/usersguide.pdf > > Hopefully that helps and kind regards, > Gavin > WIEN2k user > > On 5/9/2024 8:20 AM, shamik chakrabarti wrote: > > Is it that we have to use either 0 or 0.0018 for room temperature > broadening? > > On Thu, 9 May 2024, 17:40 shamik chakrabarti, > wrote: > >> sorry the query should be eval to 0.00 or 0.0018? >> >> On Thu, 9 May 2024 at 17:39, shamik chakrabarti >> wrote: >> >>> Dear Wien2k users, >>> >>> I have a query. What is the unit of eval in case.in2. I >>> want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018 >>> or kept it to 0 ? >>> >>> Looking forward to your response in this regard. >>> >>> with regards, >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Fwd: unit of eval in case.in2
-- Forwarded message - From: shamik chakrabarti Date: Thu, 9 May 2024 at 19:50 Subject: Re: unit of eval in case.in2 To: A Mailing list for WIEN2k users Is it that we have to use either 0 or 0.0018 for room temperature broadening? On Thu, 9 May 2024, 17:40 shamik chakrabarti, wrote: > sorry the query should be eval to 0.00 or 0.0018? > > On Thu, 9 May 2024 at 17:39, shamik chakrabarti > wrote: > >> Dear Wien2k users, >> >> I have a query. What is the unit of eval in case.in2. I >> want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018 >> or kept it to 0 ? >> >> Looking forward to your response in this regard. >> >> with regards, >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] unit of eval in case.in2
Is it that we have to use either 0 or 0.0018 for room temperature broadening? On Thu, 9 May 2024, 17:40 shamik chakrabarti, wrote: > sorry the query should be eval to 0.00 or 0.0018? > > On Thu, 9 May 2024 at 17:39, shamik chakrabarti > wrote: > >> Dear Wien2k users, >> >> I have a query. What is the unit of eval in case.in2. I >> want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018 >> or kept it to 0 ? >> >> Looking forward to your response in this regard. >> >> with regards, >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > ___ 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] unit of eval in case.in2
sorry the query should be eval to 0.00 or 0.0018? On Thu, 9 May 2024 at 17:39, shamik chakrabarti wrote: > Dear Wien2k users, > > I have a query. What is the unit of eval in case.in2. I > want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018 > or kept it to 0 ? > > Looking forward to your response in this regard. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] unit of eval in case.in2
Dear Wien2k users, I have a query. What is the unit of eval in case.in2. I want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018 or kept it to 0 ? Looking forward to your response in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Continuing: Non convergence of LiNiO2
Dear Sir, Thank you so much. The convergence is coming. I will wait. with regards, On Wed, 8 May 2024 at 22:44, Peter Blaha wrote: > Your struct file allows only for FM structure. An AFM cell must be > enlarged. > Anyway, using your struct file with U=0.3 Ry I get a gap of 0.5 eV. > However, when relaxing the O position, the gap more or less vanishes. > > Convergence in the insulating state is ok (MMT=3.0), in the metallic > cases it is a bit sloppy. > Keep going, it is not unusual that you need 80 or more cycles for a > difficult magnetic structure. > But finally, you should consider the AFM structure. > > Am 08.05.2024 um 18:54 schrieb shamik chakrabarti: > > Dear Sir, > > > > I am sending a PRB paper in which magnetic orderings of LiNiO2 > > has been given. The link of the paper is DOI: > > 10.1103/PhysRevB.78.144412. It is A-type antiferromagnet. > > Also, at cycle no.68, it first show the appearance of 0.005 for CC in > LiNiO2 > > > > with regards, > > > > On Wed, 8 May 2024 at 21:59, Laurence Marks > <mailto:laurence.ma...@gmail.com>> wrote: > > > > Smaller mixing factor is GIGO. > > > > LiNiO2 is a well studied material. Did you research the magnetic > > ordering found by others? > > > > ___ > > Professor Laurence Marks (Laurie) > > Department of Materials Science and Engineering, Northwestern > University > > www.numis.northwestern.edu <http://www.numis.northwestern.edu> > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought" Albert Szent-Györgyi > > > > On Wed, May 8, 2024, 23:58 shamik chakrabarti > > mailto:shamik15041...@gmail.com>> wrote: > > > > With Ni we are getting a metal (actually 0.4 eV band gap should > > be achieved) while using Mn we are getting a semiconductor. I > > have used smaller mixing parameter ~ 0.08 and also TEMP with > > 0.0018 for the Ni based case. After 54 iterations it is not > > conserved yet > > > > ec cc fc and str_conv 1 0 1 1 > > :STRESS convergence: 0 0.0 0 YY > > :CHARGE convergence: 0 0.001 .0311012 > > :ENERGY convergence: 0 0.0001 .000309305000 > > > mixer -orb (21:26:12) 3.025u 0.999s 0:01.62 247.5% > 0+0k 0+30184io 0pf+0w > > > lcore -dn (21:26:12) 0.157u 0.016s 0:00.17 94.1% > 0+0k 0+2064io 0pf+0w > > > lcore -up (21:26:12) 0.154u 0.020s 0:00.17 100.0% > 0+0k 0+2064io 0pf+0w > > > lapw2 -dn -c -orb (21:26:00) 24.712u 16.849s 0:11.78 > 352.7% 0+0k 0+6464io 1pf+0w > > > lapw2 -up -c -orb (21:25:49) 21.971u 15.087s 0:10.12 > 366.1% 0+0k 0+6464io 1pf+0w > > > lapw1 -dn -orb -c (21:24:51) 194.135u 53.345s > 0:58.32 424.3% 0+0k 0+123592io 2pf+0w > > > lapw1 -up -orb -c (21:23:43) 220.489u 61.950s > 1:07.78 416.6% 0+0k 0+123552io 4pf+0w > > > orb -dn (21:23:43) 0.013u 0.000s 0:00.01 100.0% 0+0k > 0+32io 0pf+0w > > > orb -up (21:23:43) 0.010u 0.003s 0:00.01 100.0% 0+0k > 0+40io 0pf+0w > > > lapw0 -nlvdw (21:23:37) 19.266u 0.368s 0:05.99 327.5% > 0+0k 0+10840io 0pf+0w > > > > cycle 54 (Wednesday 08 May 2024 09:23:37 PM IST) > (347/46 to go) > > > > > nlvdw (21:23:17) 65.388u 18.816s 0:19.62 429.1% > 0+0k 0+31528io 0pf+0 > > > > > > On Wed, 8 May 2024 at 21:20, shamik chakrabarti > > mailto:shamik15041...@gmail.com>> > wrote: > > > > Dear Wien2k users, > > > > With replacing Ni by Mn I can > > achieve convergence by using an unoptimized struct file & > > considering only GGA+U. Does it mean that Ni in LiNiO2 has > > some issues with convergence? > > > > i'm looking forward to listening from you. > > > > with regards, > > > > On Wed, 8 May 2024 at 17:25, shamik chakrabarti > > mailto:shamik15041...@gmail.com>> > > wrote: > > > > For creating the magnetic order i have modified > > case.inst as follows; > > > > Ni > > Ar 3 > > 3, 2,2.0 N > > 3, 2,2.0 N > >
Re: [Wien] Continuing: Non convergence of LiNiO2
Dear Sir, I am sending a PRB paper in which magnetic orderings of LiNiO2 has been given. The link of the paper is DOI: 10.1103/PhysRevB.78.144412. It is A-type antiferromagnet. Also, at cycle no.68, it first show the appearance of 0.005 for CC in LiNiO2 with regards, On Wed, 8 May 2024 at 21:59, Laurence Marks wrote: > Smaller mixing factor is GIGO. > > LiNiO2 is a well studied material. Did you research the magnetic ordering > found by others? > > ___ > Professor Laurence Marks (Laurie) > Department of Materials Science and Engineering, Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Wed, May 8, 2024, 23:58 shamik chakrabarti > wrote: > >> With Ni we are getting a metal (actually 0.4 eV band gap should be >> achieved) while using Mn we are getting a semiconductor. I have used >> smaller mixing parameter ~ 0.08 and also TEMP with 0.0018 for the Ni based >> case. After 54 iterations it is not conserved yet >> >> ec cc fc and str_conv 1 0 1 1 >> :STRESS convergence: 0 0.0 0 YY >> :CHARGE convergence: 0 0.001 .0311012 >> :ENERGY convergence: 0 0.0001 .000309305000 >> > mixer -orb (21:26:12) 3.025u 0.999s 0:01.62 247.5% 0+0k 0+30184io >> > 0pf+0w >> > lcore -dn(21:26:12) 0.157u 0.016s 0:00.17 94.1% 0+0k 0+2064io >> > 0pf+0w >> > lcore -up(21:26:12) 0.154u 0.020s 0:00.17 100.0% 0+0k 0+2064io >> > 0pf+0w >> > lapw2 -dn -c -orb (21:26:00) 24.712u 16.849s 0:11.78 >> > 352.7% 0+0k 0+6464io 1pf+0w >> > lapw2 -up -c -orb (21:25:49) 21.971u 15.087s 0:10.12 >> > 366.1% 0+0k 0+6464io 1pf+0w >> > lapw1 -dn -orb -c(21:24:51) 194.135u 53.345s 0:58.32 424.3% >> > 0+0k 0+123592io 2pf+0w >> > lapw1 -up -orb -c(21:23:43) 220.489u 61.950s 1:07.78 416.6% >> > 0+0k 0+123552io 4pf+0w >> > orb -dn (21:23:43) 0.013u 0.000s 0:00.01 100.0% 0+0k 0+32io >> > 0pf+0w >> > orb -up (21:23:43) 0.010u 0.003s 0:00.01 100.0% 0+0k 0+40io >> > 0pf+0w >> > lapw0 -nlvdw (21:23:37) 19.266u 0.368s 0:05.99 327.5% >> > 0+0k 0+10840io 0pf+0w >> >> cycle 54 (Wednesday 08 May 2024 09:23:37 PM IST) (347/46 >> to go) >> >> > nlvdw(21:23:17) 65.388u 18.816s 0:19.62 429.1% 0+0k 0+31528io >> > 0pf+0 >> >> >> On Wed, 8 May 2024 at 21:20, shamik chakrabarti >> wrote: >> >>> Dear Wien2k users, >>> >>> With replacing Ni by Mn I can achieve >>> convergence by using an unoptimized struct file & considering only GGA+U. >>> Does it mean that Ni in LiNiO2 has some issues with convergence? >>> >>> i'm looking forward to listening from you. >>> >>> with regards, >>> >>> On Wed, 8 May 2024 at 17:25, shamik chakrabarti < >>> shamik15041...@gmail.com> wrote: >>> >>>> For creating the magnetic order i have modified case.inst as follows; >>>> >>>> Ni >>>> Ar 3 >>>> 3, 2,2.0 N >>>> 3, 2,2.0 N >>>> 3,-3,3.0 N >>>> 3,-3,1.0 N >>>> 4,-1,1.0 N >>>> 4,-1,1.0 N >>>> Ni >>>> Ar 3 >>>> 3, 2,2.0 N >>>> 3, 2,2.0 N >>>> 3,-3,1.0 N >>>> 3,-3,3.0 N >>>> 4,-1,1.0 N >>>> 4,-1,1.0 N >>>> Ni >>>> Ar 3 >>>> 3, 2,2.0 N >>>> 3, 2,2.0 N >>>> 3,-3,1.0 N >>>> 3,-3,3.0 N >>>> 4,-1,1.0 N >>>> 4,-1,1.0 N >>>> >>>> On Wed, 8 May 2024 at 17:22, shamik chakrabarti < >>>> shamik15041...@gmail.com> wrote: >>>> >>>>> Dear Wien2k users & Prof. Marks, >>>>> >>>>>Following your advice, I have set up the magnetic order by creating >>>>> FM ordering in the intralplane Ni atoms while AFM ordering between >>>>> interplane Ni atoms. I have done the followings; >>>>> 1. 2x1x1 of R3m (166) LiNiO2 cell >>>>> 2. It produces 12 atom cell. After X sgroup code instructed to choose >>>>> settings P3m1 (156) & I have accepted it. >>>>> 3. I have verified by simulating the XRD of R3m cell & P3m1 cell, that >>>>> both are giving sa
Re: [Wien] Continuing: Non convergence of LiNiO2
With Ni we are getting a metal (actually 0.4 eV band gap should be achieved) while using Mn we are getting a semiconductor. I have used smaller mixing parameter ~ 0.08 and also TEMP with 0.0018 for the Ni based case. After 54 iterations it is not conserved yet ec cc fc and str_conv 1 0 1 1 :STRESS convergence: 0 0.0 0 YY :CHARGE convergence: 0 0.001 .0311012 :ENERGY convergence: 0 0.0001 .000309305000 > mixer -orb (21:26:12) 3.025u 0.999s 0:01.62 247.5% 0+0k 0+30184io > 0pf+0w > lcore -dn (21:26:12) 0.157u 0.016s 0:00.17 94.1% 0+0k 0+2064io > 0pf+0w > lcore -up (21:26:12) 0.154u 0.020s 0:00.17 100.0% 0+0k 0+2064io > 0pf+0w > lapw2 -dn -c -orb (21:26:00) 24.712u 16.849s 0:11.78 352.7% > 0+0k 0+6464io 1pf+0w > lapw2 -up -c -orb (21:25:49) 21.971u 15.087s 0:10.12 366.1% > 0+0k 0+6464io 1pf+0w > lapw1 -dn -orb -c (21:24:51) 194.135u 53.345s 0:58.32 424.3% > 0+0k 0+123592io 2pf+0w > lapw1 -up -orb -c (21:23:43) 220.489u 61.950s 1:07.78 416.6% > 0+0k 0+123552io 4pf+0w > orb -dn (21:23:43) 0.013u 0.000s 0:00.01 100.0% 0+0k 0+32io 0pf+0w > orb -up (21:23:43) 0.010u 0.003s 0:00.01 100.0% 0+0k 0+40io 0pf+0w > lapw0 -nlvdw(21:23:37) 19.266u 0.368s 0:05.99 327.5%0+0k > 0+10840io 0pf+0w cycle 54(Wednesday 08 May 2024 09:23:37 PM IST) (347/46 to go) > nlvdw (21:23:17) 65.388u 18.816s 0:19.62 429.1% 0+0k 0+31528io > 0pf+0 On Wed, 8 May 2024 at 21:20, shamik chakrabarti wrote: > Dear Wien2k users, > > With replacing Ni by Mn I can achieve convergence > by using an unoptimized struct file & considering only GGA+U. Does it mean > that Ni in LiNiO2 has some issues with convergence? > > i'm looking forward to listening from you. > > with regards, > > On Wed, 8 May 2024 at 17:25, shamik chakrabarti > wrote: > >> For creating the magnetic order i have modified case.inst as follows; >> >> Ni >> Ar 3 >> 3, 2,2.0 N >> 3, 2,2.0 N >> 3,-3,3.0 N >> 3,-3,1.0 N >> 4,-1,1.0 N >> 4,-1,1.0 N >> Ni >> Ar 3 >> 3, 2,2.0 N >> 3, 2,2.0 N >> 3,-3,1.0 N >> 3,-3,3.0 N >> 4,-1,1.0 N >> 4,-1,1.0 N >> Ni >> Ar 3 >> 3, 2,2.0 N >> 3, 2,2.0 N >> 3,-3,1.0 N >> 3,-3,3.0 N >> 4,-1,1.0 N >> 4,-1,1.0 N >> >> On Wed, 8 May 2024 at 17:22, shamik chakrabarti >> wrote: >> >>> Dear Wien2k users & Prof. Marks, >>> >>>Following your advice, I have set up the magnetic order by creating >>> FM ordering in the intralplane Ni atoms while AFM ordering between >>> interplane Ni atoms. I have done the followings; >>> 1. 2x1x1 of R3m (166) LiNiO2 cell >>> 2. It produces 12 atom cell. After X sgroup code instructed to choose >>> settings P3m1 (156) & I have accepted it. >>> 3. I have verified by simulating the XRD of R3m cell & P3m1 cell, that >>> both are giving same XRD using Vesta >>> 4. I have used runsp_lapw -orb -nlvdw -ec 0.0001 -cc 0.0001 to include >>> both GGA+U & nlvdw >>> 5 . For the last 10 iterations the DIS are >>> >>> --- DIS --- >>> :DIS : CHARGE DISTANCE ( 0.3638450 for atom4 spin 1) >>> 0.2170913 >>> :DIS : CHARGE DISTANCE ( 0.3803815 for atom4 spin 1) >>> 0.2210045 >>> :DIS : CHARGE DISTANCE ( 0.6461132 for atom4 spin 1) >>> 0.3107978 >>> :DIS : CHARGE DISTANCE ( 0.6338935 for atom4 spin 1) >>> 0.3051461 >>> :DIS : CHARGE DISTANCE ( 0.6429209 for atom4 spin 1) >>> 0.3107008 >>> :DIS : CHARGE DISTANCE ( 0.3898947 for atom4 spin 1) >>> 0.2278767 >>> :DIS : CHARGE DISTANCE ( 0.3139869 for atom4 spin 1) >>> 0.1967012 >>> :DIS : CHARGE DISTANCE ( 0.3727963 for atom4 spin 1) >>> 0.2165397 >>> :DIS : CHARGE DISTANCE ( 0.2745662 for atom4 spin 1) >>> 0.1856212 >>> :DIS : CHARGE DISTANCE ( 0.2947020 for atom4 spin 1) >>> 0.1929777 >>> >>> >>> Looking forward to your advice in this regard. >>> >>> with regards, >>> >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Continuing: Non convergence of LiNiO2
Dear Wien2k users, With replacing Ni by Mn I can achieve convergence by using an unoptimized struct file & considering only GGA+U. Does it mean that Ni in LiNiO2 has some issues with convergence? i'm looking forward to listening from you. with regards, On Wed, 8 May 2024 at 17:25, shamik chakrabarti wrote: > For creating the magnetic order i have modified case.inst as follows; > > Ni > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,3.0 N > 3,-3,1.0 N > 4,-1,1.0 N > 4,-1,1.0 N > Ni > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,1.0 N > 3,-3,3.0 N > 4,-1,1.0 N > 4,-1,1.0 N > Ni > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,1.0 N > 3,-3,3.0 N > 4,-1,1.0 N > 4,-1,1.0 N > > On Wed, 8 May 2024 at 17:22, shamik chakrabarti > wrote: > >> Dear Wien2k users & Prof. Marks, >> >>Following your advice, I have set up the magnetic order by creating FM >> ordering in the intralplane Ni atoms while AFM ordering between interplane >> Ni atoms. I have done the followings; >> 1. 2x1x1 of R3m (166) LiNiO2 cell >> 2. It produces 12 atom cell. After X sgroup code instructed to choose >> settings P3m1 (156) & I have accepted it. >> 3. I have verified by simulating the XRD of R3m cell & P3m1 cell, that >> both are giving same XRD using Vesta >> 4. I have used runsp_lapw -orb -nlvdw -ec 0.0001 -cc 0.0001 to include >> both GGA+U & nlvdw >> 5 . For the last 10 iterations the DIS are >> >> --- DIS --- >> :DIS : CHARGE DISTANCE ( 0.3638450 for atom4 spin 1) >> 0.2170913 >> :DIS : CHARGE DISTANCE ( 0.3803815 for atom4 spin 1) >> 0.2210045 >> :DIS : CHARGE DISTANCE ( 0.6461132 for atom4 spin 1) >> 0.3107978 >> :DIS : CHARGE DISTANCE ( 0.6338935 for atom4 spin 1) >> 0.3051461 >> :DIS : CHARGE DISTANCE ( 0.6429209 for atom4 spin 1) >> 0.3107008 >> :DIS : CHARGE DISTANCE ( 0.3898947 for atom4 spin 1) >> 0.2278767 >> :DIS : CHARGE DISTANCE ( 0.3139869 for atom4 spin 1) >> 0.1967012 >> :DIS : CHARGE DISTANCE ( 0.3727963 for atom4 spin 1) >> 0.2165397 >> :DIS : CHARGE DISTANCE ( 0.2745662 for atom4 spin 1) >> 0.1856212 >> :DIS : CHARGE DISTANCE ( 0.2947020 for atom4 spin 1) >> 0.1929777 >> >> >> Looking forward to your advice in this regard. >> >> with regards, >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Continuing: Non convergence of LiNiO2
For creating the magnetic order i have modified case.inst as follows; Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N 3,-3,3.0 N 4,-1,1.0 N 4,-1,1.0 N Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N 3,-3,3.0 N 4,-1,1.0 N 4,-1,1.0 N On Wed, 8 May 2024 at 17:22, shamik chakrabarti wrote: > Dear Wien2k users & Prof. Marks, > >Following your advice, I have set up the magnetic order by creating FM > ordering in the intralplane Ni atoms while AFM ordering between interplane > Ni atoms. I have done the followings; > 1. 2x1x1 of R3m (166) LiNiO2 cell > 2. It produces 12 atom cell. After X sgroup code instructed to choose > settings P3m1 (156) & I have accepted it. > 3. I have verified by simulating the XRD of R3m cell & P3m1 cell, that > both are giving same XRD using Vesta > 4. I have used runsp_lapw -orb -nlvdw -ec 0.0001 -cc 0.0001 to include > both GGA+U & nlvdw > 5 . For the last 10 iterations the DIS are > > --- DIS --- > :DIS : CHARGE DISTANCE ( 0.3638450 for atom4 spin 1) > 0.2170913 > :DIS : CHARGE DISTANCE ( 0.3803815 for atom4 spin 1) > 0.2210045 > :DIS : CHARGE DISTANCE ( 0.6461132 for atom4 spin 1) > 0.3107978 > :DIS : CHARGE DISTANCE ( 0.6338935 for atom4 spin 1) > 0.3051461 > :DIS : CHARGE DISTANCE ( 0.6429209 for atom4 spin 1) > 0.3107008 > :DIS : CHARGE DISTANCE ( 0.3898947 for atom4 spin 1) > 0.2278767 > :DIS : CHARGE DISTANCE ( 0.3139869 for atom4 spin 1) > 0.1967012 > :DIS : CHARGE DISTANCE ( 0.3727963 for atom4 spin 1) > 0.2165397 > :DIS : CHARGE DISTANCE ( 0.2745662 for atom4 spin 1) > 0.1856212 > :DIS : CHARGE DISTANCE ( 0.2947020 for atom4 spin 1) > 0.1929777 > > > Looking forward to your advice in this regard. > > with regards, > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Continuing: Non convergence of LiNiO2
Dear Wien2k users & Prof. Marks, Following your advice, I have set up the magnetic order by creating FM ordering in the intralplane Ni atoms while AFM ordering between interplane Ni atoms. I have done the followings; 1. 2x1x1 of R3m (166) LiNiO2 cell 2. It produces 12 atom cell. After X sgroup code instructed to choose settings P3m1 (156) & I have accepted it. 3. I have verified by simulating the XRD of R3m cell & P3m1 cell, that both are giving same XRD using Vesta 4. I have used runsp_lapw -orb -nlvdw -ec 0.0001 -cc 0.0001 to include both GGA+U & nlvdw 5 . For the last 10 iterations the DIS are --- DIS --- :DIS : CHARGE DISTANCE ( 0.3638450 for atom4 spin 1) 0.2170913 :DIS : CHARGE DISTANCE ( 0.3803815 for atom4 spin 1) 0.2210045 :DIS : CHARGE DISTANCE ( 0.6461132 for atom4 spin 1) 0.3107978 :DIS : CHARGE DISTANCE ( 0.6338935 for atom4 spin 1) 0.3051461 :DIS : CHARGE DISTANCE ( 0.6429209 for atom4 spin 1) 0.3107008 :DIS : CHARGE DISTANCE ( 0.3898947 for atom4 spin 1) 0.2278767 :DIS : CHARGE DISTANCE ( 0.3139869 for atom4 spin 1) 0.1967012 :DIS : CHARGE DISTANCE ( 0.3727963 for atom4 spin 1) 0.2165397 :DIS : CHARGE DISTANCE ( 0.2745662 for atom4 spin 1) 0.1856212 :DIS : CHARGE DISTANCE ( 0.2947020 for atom4 spin 1) 0.1929777 Looking forward to your advice in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India LNO_AFM_opt.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] Non convergence of LiNiO2
I have used rev-vdW-DF2 as nlvdw Exc On Tue, 7 May 2024 at 17:57, shamik chakrabarti wrote: > Dear Wien2k users, > > I am trying to simulate LiNiO2. I have achieved > volume optimization & c/a optimization so far, however not able to achieve > the coordinate convergence by using, > runsp_lapw -orb -fc 1.0 -ec 0.0001 -cc 0.0001 -min. I can list the > possible causes of non convergence as below; > (1) Structure is wrong: I think the structure is correct as both the unit > cell structure used earlier and > experimental XRD matches well as can be seen by using Vesta. > (2) Wrong Exc or GGA+U: I have used GGA+U with U=2.45 eV for Ni+3 using > the reported value of U in earlier calculations. As it is a layered > structure, I have also tried, > runsp_lapw -orb -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min, however both > GGA+U & nlvdw+GGA+U failed to converge. > (3) No. of K-points: I have used 280 k-points per unit cell contains 4 > atoms/unit cell. > > The calculations are still running & reached upto 100 iterations without > any sign of convergence. I have tried to converge before adding -min to the > script by using runsp_lapw -orb -ec 0.0001 -cc 0.0001 for 400 iterations. > However the simulation do not converge. I am sending the struct file for > your concern. > > Looking forward to listen from you. > > with regards, > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Non convergence of LiNiO2
Dear Wien2k users, I am trying to simulate LiNiO2. I have achieved volume optimization & c/a optimization so far, however not able to achieve the coordinate convergence by using, runsp_lapw -orb -fc 1.0 -ec 0.0001 -cc 0.0001 -min. I can list the possible causes of non convergence as below; (1) Structure is wrong: I think the structure is correct as both the unit cell structure used earlier and experimental XRD matches well as can be seen by using Vesta. (2) Wrong Exc or GGA+U: I have used GGA+U with U=2.45 eV for Ni+3 using the reported value of U in earlier calculations. As it is a layered structure, I have also tried, runsp_lapw -orb -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min, however both GGA+U & nlvdw+GGA+U failed to converge. (3) No. of K-points: I have used 280 k-points per unit cell contains 4 atoms/unit cell. The calculations are still running & reached upto 100 iterations without any sign of convergence. I have tried to converge before adding -min to the script by using runsp_lapw -orb -ec 0.0001 -cc 0.0001 for 400 iterations. However the simulation do not converge. I am sending the struct file for your concern. Looking forward to listen from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India LiNiO2_minf.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] Installation of Wien2k_23.2
Dear Prof. Blaha, Yes, indeed the settings of fftw was not correct. Now, it has been corrected & wien2k has been installed successfully. Thanking you, with regards On Sun, 5 May 2024 at 00:51, Peter Blaha wrote: > Look into SRC_3ddens/compile.msg for more details. > > Since all these programs use fftw, I'd expect that your fftw settings > are not correct or the library has been compiled with ifort, ... > > > Am 04.05.2024 um 20:31 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > While installing Wien2k -23 2 in Ubantu 22.04.4 > > LTS, I got the following error > > > > Compile time errors (if any) were: > > SRC_3ddens/compile.msg:collect2: error: ld returned 1 exit status > > SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Error 1 > > SRC_hf/compile.msg:collect2: error: ld returned 1 exit status > > SRC_hf/compile.msg:make[1]: *** [Makefile:199: hf] Error 1 > > SRC_hf/compile.msg:make: *** [Makefile:181: real] Error 2 > > SRC_hf/compile.msg:collect2: error: ld returned 1 exit status > > SRC_hf/compile.msg:make[1]: *** [Makefile:202: hfc] Error 1 > > SRC_hf/compile.msg:make: *** [Makefile:185: complex] Error 2 > > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status > > SRC_lapw0/compile.msg:make[1]: *** [Makefile:136: lapw0] Error 1 > > SRC_lapw0/compile.msg:make: *** [Makefile:125: seq] Error 2 > > SRC_lapw2/compile.msg:collect2: error: ld returned 1 exit status > > SRC_lapw2/compile.msg:make[1]: *** [Makefile:187: lapw2] Error 1 > > SRC_lapw2/compile.msg:make: *** [Makefile:169: real] Error 2 > > SRC_lapw2/compile.msg:collect2: error: ld returned 1 exit status > > SRC_lapw2/compile.msg:make[1]: *** [Makefile:190: lapw2c] Error 1 > > SRC_lapw2/compile.msg:make: *** [Makefile:173: complex] Error 2 > > SRC_nlvdw/compile.msg:collect2: error: ld returned 1 exit status > > SRC_nlvdw/compile.msg:make[1]: *** [Makefile:119: nlvdw] Error 1 > > SRC_nlvdw/compile.msg:make: *** [Makefile:110: seq] Error 2 > > SRC_nmr/compile.msg:collect2: error: ld returned 1 exit status > > SRC_nmr/compile.msg:make[1]: *** [Makefile:181: nmr] Error 1 > > SRC_nmr/compile.msg:make: *** [Makefile:163: real] Error 2 > > SRC_nmr/compile.msg:collect2: error: ld returned 1 exit status > > SRC_nmr/compile.msg:make[1]: *** [Makefile:184: nmrc] Error 1 > > SRC_nmr/compile.msg:make: *** [Makefile:167: complex] Error 2 > > > > The Options are > > > > Current settings: > >M OpenMP switch: -fopenmp > >O Compiler options:-ffree-form -O2 -ftree-vectorize > > -march=native -ffree-line-length-none -ffpe-summary=none > >L Linker Flags:$(FOPT) -L../SRC_lib > >P Preprocessor flags '-DParallel' > >R R_LIBS (LAPACK+BLAS):-L/home/shamik/OpenBLAS-0.3.26 > > -lopenblas -lpthread > >F FFTW options:-DFFTW3 > -I/home/shamik/fftw-3.3.10/include > > FFTW-LIBS: -L/home/shamik/fftw-3.3.10/lib > -lfftw-3.3.10 > >X LIBX options:-DLIBXC > -I/home/shamik/libxc-6.2.2/include > >LIBXC-LIBS: -L/home/shamik/libxc-6.2.2/lib -lxcf03 > -lxc > > > > Please suggest. > > > > > > > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > 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 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Installation of Wien2k_23.2
Dear Wien2k users, While installing Wien2k -23 2 in Ubantu 22.04.4 LTS, I got the following error Compile time errors (if any) were: SRC_3ddens/compile.msg:collect2: error: ld returned 1 exit status SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Error 1 SRC_hf/compile.msg:collect2: error: ld returned 1 exit status SRC_hf/compile.msg:make[1]: *** [Makefile:199: hf] Error 1 SRC_hf/compile.msg:make: *** [Makefile:181: real] Error 2 SRC_hf/compile.msg:collect2: error: ld returned 1 exit status SRC_hf/compile.msg:make[1]: *** [Makefile:202: hfc] Error 1 SRC_hf/compile.msg:make: *** [Makefile:185: complex] Error 2 SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw0/compile.msg:make[1]: *** [Makefile:136: lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [Makefile:125: seq] Error 2 SRC_lapw2/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw2/compile.msg:make[1]: *** [Makefile:187: lapw2] Error 1 SRC_lapw2/compile.msg:make: *** [Makefile:169: real] Error 2 SRC_lapw2/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw2/compile.msg:make[1]: *** [Makefile:190: lapw2c] Error 1 SRC_lapw2/compile.msg:make: *** [Makefile:173: complex] Error 2 SRC_nlvdw/compile.msg:collect2: error: ld returned 1 exit status SRC_nlvdw/compile.msg:make[1]: *** [Makefile:119: nlvdw] Error 1 SRC_nlvdw/compile.msg:make: *** [Makefile:110: seq] Error 2 SRC_nmr/compile.msg:collect2: error: ld returned 1 exit status SRC_nmr/compile.msg:make[1]: *** [Makefile:181: nmr] Error 1 SRC_nmr/compile.msg:make: *** [Makefile:163: real] Error 2 SRC_nmr/compile.msg:collect2: error: ld returned 1 exit status SRC_nmr/compile.msg:make[1]: *** [Makefile:184: nmrc] Error 1 SRC_nmr/compile.msg:make: *** [Makefile:167: complex] Error 2 The Options are Current settings: M OpenMP switch: -fopenmp O Compiler options:-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none L Linker Flags:$(FOPT) -L../SRC_lib P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS):-L/home/shamik/OpenBLAS-0.3.26 -lopenblas -lpthread F FFTW options:-DFFTW3 -I/home/shamik/fftw-3.3.10/include FFTW-LIBS: -L/home/shamik/fftw-3.3.10/lib -lfftw-3.3.10 X LIBX options:-DLIBXC -I/home/shamik/libxc-6.2.2/include LIBXC-LIBS: -L/home/shamik/libxc-6.2.2/lib -lxcf03 -lxc Please suggest. -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] (no subject)
Dear Wien2k users, While installing Wien2k -23 2 in Ubantu 22.04.4 LTS, I got the following error Compile time errors (if any) were: SRC_3ddens/compile.msg:collect2: error: ld returned 1 exit status SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Error 1 SRC_hf/compile.msg:collect2: error: ld returned 1 exit status SRC_hf/compile.msg:make[1]: *** [Makefile:199: hf] Error 1 SRC_hf/compile.msg:make: *** [Makefile:181: real] Error 2 SRC_hf/compile.msg:collect2: error: ld returned 1 exit status SRC_hf/compile.msg:make[1]: *** [Makefile:202: hfc] Error 1 SRC_hf/compile.msg:make: *** [Makefile:185: complex] Error 2 SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw0/compile.msg:make[1]: *** [Makefile:136: lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [Makefile:125: seq] Error 2 SRC_lapw2/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw2/compile.msg:make[1]: *** [Makefile:187: lapw2] Error 1 SRC_lapw2/compile.msg:make: *** [Makefile:169: real] Error 2 SRC_lapw2/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw2/compile.msg:make[1]: *** [Makefile:190: lapw2c] Error 1 SRC_lapw2/compile.msg:make: *** [Makefile:173: complex] Error 2 SRC_nlvdw/compile.msg:collect2: error: ld returned 1 exit status SRC_nlvdw/compile.msg:make[1]: *** [Makefile:119: nlvdw] Error 1 SRC_nlvdw/compile.msg:make: *** [Makefile:110: seq] Error 2 SRC_nmr/compile.msg:collect2: error: ld returned 1 exit status SRC_nmr/compile.msg:make[1]: *** [Makefile:181: nmr] Error 1 SRC_nmr/compile.msg:make: *** [Makefile:163: real] Error 2 SRC_nmr/compile.msg:collect2: error: ld returned 1 exit status SRC_nmr/compile.msg:make[1]: *** [Makefile:184: nmrc] Error 1 SRC_nmr/compile.msg:make: *** [Makefile:167: complex] Error 2 The Options are Current settings: M OpenMP switch: -fopenmp O Compiler options:-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none L Linker Flags:$(FOPT) -L../SRC_lib P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS):-L/home/shamik/OpenBLAS-0.3.26 -lopenblas -lpthread F FFTW options:-DFFTW3 -I/home/shamik/fftw-3.3.10/include FFTW-LIBS: -L/home/shamik/fftw-3.3.10/lib -lfftw-3.3.10 X LIBX options:-DLIBXC -I/home/shamik/libxc-6.2.2/include LIBXC-LIBS: -L/home/shamik/libxc-6.2.2/lib -lxcf03 -lxc Please suggest. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding wien2k_scratch directory
Also, it is found that *tracker 3 contains all the 12 GB space, *should I remove this folder or the files inside it? On Mon, 29 Apr 2024 at 23:40, shamik chakrabarti wrote: > Dear Prof. Gavin, > > After invoking all the commands you have listed I have come to know > that *.cache *folder contains 12 GB of space. .cache folder contains the > followings; > > event-sound-cache.tdb.bb916188e665483abe367841b820014a.x86_64-pc-linux-gnu > gstreamer-1.0 pip ubuntu-report > evolution > ibus thumbnails update-manager-core > fontconfig > ibus-table thunderbird yelp > gnome-desktop-thumbnailer > mesa_shader_cache tracker3 > > Is anything removable from this folder to recover the space? > > with regards, > > On Mon, 29 Apr 2024 at 00:58, Gavin Abo wrote: > >> The operating system /var log files I typically would not remove. Before >> attempting to remove any of them, I would ask the operating system experts >> if it would be safe to do so. For Ubuntu for example, I think those >> experts would be over in the Ubuntu forums at [1]. >> >> The 15 GB is quite large such that I wouldn't expect the operating system >> with default logging to instantly cause that but get larger more gradually >> over time. >> >> The du command [2] you might find helpful. Below is an example. >> >> First, I looked at the directories in the root folder for seeing which >> ones were using the most drive space: >> >> username@computername:~$ sudo du --exclude=/proc --exclude=/run -csh /* >> 0/bin >> 197M/boot >> 4.0K/cdrom >> 0/dev >> 14M/etc >> 2.6G/home >> 0/lib >> 0/lib32 >> 0/lib64 >> 0/libx32 >> 16K/lost+found >> 44K/media >> 4.0K/mnt >> 4.0K/opt >> 56K/root >> 0/sbin >> 3.7G/snap >> 4.0K/srv >> 2.1G/swapfile >> 0/sys >> 164K/tmp >> 6.6G/usr >> 3.2G/var >> 19Gtotal >> >> In my case, I'm storing my WIEN2k calculations under >> /home/username/wiendata and have my SCRATCH set to the case folders (with >> ./) that I put in that directory: >> username@computername:~$ grep wiendata ~/.bashrc >> alias cdw="cd /home/username/wiendata" >> export W2WEB_CASE_BASEDIR=/home/username/wiendata >> username@computername:~$ grep SCRATCH ~/.bashrc >> export SCRATCH=./ >> >> I can check the space of just the /home directory with: >> >> username@computername:~$ du -csh /home >> 2.6G/home >> 2.6Gtotal >> >> I see 2.6 GB of space is being used. >> >> I check what I have under my home directory: >> >> username@computername:~$ ls /home >> username >> >> There I see I only have one user account, which is named username. >> >> I check how much space is being used by username: >> >> username@computername:~$ du -csh /home/username >> 2.6G/home/username >> 2.6Gtotal >> >> Next, I check under /home/username to see what the 2.6 GB consists of: >> >> username@computername:~$ cd /home/username/ >> username@computername:~$ du -csh * .[^.]* >> 4.0KDesktop >> 4.0KDocuments >> 4.0KDownloads >> 4.0KMusic >> 4.0KPictures >> 4.0KPublic >> 124Msnap >> 4.0KTemplates >> 4.0KVideos >> 1.5GWIEN2k >> 180Mwiendata >> 4.0K.bash_history >> 4.0K.bash_logout >> 4.0K.bashrc >> 130M.cache >> 176K.config >> 12K.gnupg >> 697M.local >> 4.0K.profile >> 4.0K.ssh >> 0.sudo_as_admin_successful >> 4.0K.wget-hsts >> 2.6Gtotal >> >> I see my WIEN2k installation is using 1.5 GB of the 2.6 GB used. My >> wiendata is currently only using 180 MB. >> >> Looking in my wiendata folder, I currently only have one case calculation >> named Al: >> >> username@computername:~$ ls /home/username/wiendata/ >> Al >> >> I find it is taking the entire 180 MB: >> >> username@computername:~$ du -csh /home/username/wiendata/* >> 180M/home/username/wiendata/Al >> 180Mtotal >> >> To display how much is used under the /home directory in MB, I use: >> >> username@computername:~$ du -csh --block-size=M /home >> 2624M/home >> 2624Mtotal >> >> I want to move the Al directory from the computer to my USB connected >> external storage drive similar to what you described. Fi
Re: [Wien] Query regarding wien2k_scratch directory
endata directory after that and see the Al file is gone > (i.e., was transferred successfully): > > username@computername:~$ ls /home/username/wiendata/ > > I check the space of /home again: > > username@computername:~$ du -csh --block-size=M /home > 2445M/home > 2445Mtotal > > I see that the used /home space dropped 179 MB (= 2624M - 2445M). The 1 > MB could be due to rounding error or other active processes going on the > system taking it, but I was essentially able to get an entire 180 MB of > free space back for this case as expected. > [1] https://ubuntuforums.org/ > [2] > https://www.tecmint.com/check-linux-disk-usage-of-files-and-directories/ > > On 4/27/2024 11:23 AM, shamik chakrabarti wrote: > > Sir, also it is showing 139 Mb however my device space get decreased by > almost 15 GB > > On Sat, 27 Apr 2024 at 22:51, shamik chakrabarti > wrote: > >> total 139M >> 4.0K drwxr-x--- 28 shamik shamik 4.0K Apr 26 23:48 . >> ... >> 4.0K drwxrwxr-x 2 shamik shamik 4.0K Jun 26 2023 WIEN2k >> >> On Sat, 27 Apr 2024 at 22:48, Peter Blaha >> wrote: >> >>> ls -alsh >>> >>> >>> Am 27.04.2024 um 17:57 schrieb shamik chakrabarti: >>> >>> Dear Prof. Gavin, >>> >>> Yes, wien2k is installed under the /home directory. I >>> have also checked /var. there are log files as mentioned in your reference >>> [1]. In this regard, which files should I remove to recover the lost spaces? >>> >>> with regards, >>> >>> On Sat, 27 Apr 2024 at 17:42, Gavin Abo wrote: >>> >>>> If your WIEN2k cases are located somewhere under the /home directory, >>>> is this the directory you are seeing the space increase in? >>>> >>>> If your looking at the space of the entire storage drive before and >>>> after the calculation, another possibility is the increase could be due to >>>> normal usage logging by the operating system. So, if its the /var you are >>>> seeing increase after the calculation, it could potentially be due to that >>>> as log files could be stored there as seen for example at [1]. >>>> [1] >>>> https://ubuntu.com/tutorials/viewing-and-monitoring-log-files#2-log-files-locations >>>> >>>> Kind Regards, >>>> Gavin >>>> WIEN2k user >>>> >>>> On 4/26/2024 10:52 PM, shamik chakrabarti wrote: >>>> >>>> In that case, after deleting the case directory, the space in hd of >>>> Linux should be recovered. But the space is decreasing every time, I ran >>>> some calculations and after copying delete the whole directory. >>>> >>>> On Sat, 27 Apr 2024, 01:48 Tomas Kana, wrote: >>>> >>>>> The dot and slash ./ means your current directory >>>>> >>>>> >>>>> Dear Sir, >>>>> >>>>> After echo $SCRATCH the output is: ./ >>>>> >>>>> >>>>> Any comments >>>>> >>>>> >>>>> >>>>> On Fri, 26 Apr 2024 at 22:14, Peter Blaha >>>>> wrote: >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> During userconfig you have specified a SCRATCH directory. Only >>>>> you can know what you did there. >>>>> >>>>> PS: echo $SCRATCH will tell you, what you specified. >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> Am 26.04.2024 um 13:30 schrieb shamik >>>>> chakrabarti: >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> Dear Wien2k users, >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> After running calculations I am saving >>>>> the data in external hdd while deleting the same from linux. >>>>> However, at each time, after deleting data, I have found that >>>>> some amount of spaces are not recovered. Wien2k is saving >>>>> some >>>>> files in Linux which I am not able to delete. >>>>> >>>>> My query is where are those extra files are stored? Whether >>>>> there is some directory called as _scratch but then I am not >>>>> able to find it either? >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> Any response is eagerly awaited. >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> with regards, >>>>> >>>> ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Rhombhohedral coordinates needed in simulation of LiNiO2
Dear Prof. Gavin, Apart from that warning, rests are progressing well. Also, the structure looks similar to earlier DFT calculation. I will go with this. with regards, On Sun, 28 Apr 2024 at 21:26, Gavin Abo wrote: > Sorry, missed a word, that should read "not an error message" > On 4/28/2024 9:47 AM, Gavin Abo wrote: > > As far as I know, w2web is not able to automatically detect yet if you > have entered the atomic positions correctly for space group 166. So, the > "positions must be specified in rhombohedral coordinates!" is NOT an > error message but a reminder text that will always be there whether you > enter position correctly or incorrectly. Thus, you have to carefully check > for yourself that you have entered the position correctly. > > As you might recall from the post at [1], WIEN2k is a bit unusual in that > for the struct file it needs hexagonal lattice constants but rhombohedral > for the atomic positions for an R lattice space group such as 166 R-3m. > For LiNIO2, you should double check, but I believe the both lattice > constants and atomic positions in the hexagonal setting are: > > Initial Setting: R-3m:h (No. 166) > > 166 > 5.404616 5.404616 26.569550 90 90 120 <= This is the hexagonal lattice > parameters needed for the struct file of WIEN2k > 3 > Li13a0.000.000.00 <= These are the > hexagonal atomic positions, which would be incorrect to use for WIEN2k > Ni13b0.000.000.50 > O16c0.000.000.240984 > > Using SETSTRU [2], its equivalent in the rhombohedral setting should be: > > > Final Setting: R-3m:r (No. 166) > > 166 #R-3m:r > 9.3901 9.3901 9.3901 33.45 33.45 33.45 <= These are the rhombohedral > lattice parameters, which would be incorrect to use for WIEN2k > 3 > Li1-0.000.000.00 <= These are the > rhomboderal atomic positions needed for the struct file of WIEN2k > Ni1-0.500.500.50 > O1-0.2409840.2409840.240984 > > > In your LiNiO2_opt.struct, I see: > > a = 5.404616 bohr in hexagonal setting > > b = 5.404616 bohr in hexagonal setting > > c = 26.569550 bohr in hexagonal setting > > alpha = 90.00 deg in hexagonal setting > > beta = 90.00 deg in hexagonal setting > > beta = 120.00 deg in hexagonal setting > > Li x=0. y=0. z=0. in rhombohedral setting > > Ni z=0.5000 y=0.5000 z=0.5000 in rhombohedral setting > > O x=0.24098400 y=0.24098400 z=0.24098400 in rhombohedral setting > > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html > > [2] https://www.cryst.ehu.es/cryst/setstru.html > > > On 4/28/2024 8:00 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > >I want to simulate properties of LiNiO2. However, adopting the > structure (file attached) by bringing it into rhombohedral axis in Vesta, > when I copy the cif file into the working directory & converting it into a > struct file, after save structure, it complains about > > " positions must be specified in rhombohedral coordinates!" > > Please guide. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Rhombhohedral coordinates needed in simulation of LiNiO2
Dear Prof. Delamora, After changing all the coordinates I am achieving rather a complicated struct file as attached. with regards, On Sun, 28 Apr 2024 at 20:18, delamora wrote: > hx is hexagonal x > > -- > *De:* Wien en nombre de shamik > chakrabarti > *Enviado:* domingo, 28 de abril de 2024 08:40 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* Re: [Wien] Rhombhohedral coordinates needed in simulation of > LiNiO2 > > It is asking for specifying hx,hy,hzwhat are these? > > On Sun, 28 Apr 2024 at 20:06, delamora wrote: > > Use the command; > hex2rhomb > hexagonal to rhombohedral > ---------- > *De:* Wien en nombre de shamik > chakrabarti > *Enviado:* domingo, 28 de abril de 2024 08:00 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2 > > Dear Wien2k users, > >I want to simulate properties of LiNiO2. However, adopting the > structure (file attached) by bringing it into rhombohedral axis in Vesta, > when I copy the cif file into the working directory & converting it into a > struct file, after save structure, it complains about > > " positions must be specified in rhombohedral coordinates!" > > Please guide. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > ___ > 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 > > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India LiNiO2_opt.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] Rhombhohedral coordinates needed in simulation of LiNiO2
It is asking for specifying hx,hy,hzwhat are these? On Sun, 28 Apr 2024 at 20:06, delamora wrote: > Use the command; > hex2rhomb > hexagonal to rhombohedral > -- > *De:* Wien en nombre de shamik > chakrabarti > *Enviado:* domingo, 28 de abril de 2024 08:00 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2 > > Dear Wien2k users, > >I want to simulate properties of LiNiO2. However, adopting the > structure (file attached) by bringing it into rhombohedral axis in Vesta, > when I copy the cif file into the working directory & converting it into a > struct file, after save structure, it complains about > > " positions must be specified in rhombohedral coordinates!" > > Please guide. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Rhombhohedral coordinates needed in simulation of LiNiO2
Dear Wien2k users, I want to simulate properties of LiNiO2. However, adopting the structure (file attached) by bringing it into rhombohedral axis in Vesta, when I copy the cif file into the working directory & converting it into a struct file, after save structure, it complains about " positions must be specified in rhombohedral coordinates!" Please guide. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India LiNiO2_opt.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] Query regarding wien2k_scratch directory
Sir, also it is showing 139 Mb however my device space get decreased by almost 15 GB On Sat, 27 Apr 2024 at 22:51, shamik chakrabarti wrote: > total 139M > 4.0K drwxr-x--- 28 shamik shamik 4.0K Apr 26 23:48 . > 4.0K drwxr-xr-x 3 root root 4.0K Jun 25 2023 .. > 32K -rw--- 1 shamik shamik 32K Apr 26 18:58 .bash_history > 4.0K -rw-r--r-- 1 shamik shamik 220 Jun 25 2023 .bash_logout > 8.0K -rw-r--r-- 1 shamik shamik 5.2K Jun 26 2023 .bashrc > 8.0K -rw-r--r-- 1 shamik shamik 4.7K Jun 26 2023 > .bashrc_back_23.06.26_19:16:42 > 4.0K -rw-r--r-- 1 shamik shamik 3.7K Jun 26 2023 .bashrc.savelapw > 4.0K -rw-r--r-- 1 shamik shamik 3.7K Jun 26 2023 .bashrc.savelapw_220642 > 4.0K drwx-- 16 shamik shamik 4.0K Apr 23 17:48 .cache > 4.0K drwx-- 23 shamik shamik 4.0K Apr 25 18:56 .config > 4.0K -rw-rw-r-- 1 shamik shamik 295 Apr 19 00:48 CRASH > 4.0K drwxr-xr-x 5 shamik shamik 4.0K Apr 26 17:44 Desktop > 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Documents > 4.0K drwxr-xr-x 3 shamik shamik 4.0K Apr 26 17:23 Downloads > 4.0K drwx-- 2 shamik shamik 4.0K Apr 20 17:13 .gnupg > 4.0K -rw--- 1 shamik shamik 18 Jun 24 2023 .gnuplot_history >0 -rw-rw-r-- 1 shamik shamik0 Jun 28 2023 input_tmp.in > 4.0K drwxrwxr-x 13 shamik shamik 4.0K Jun 26 2023 libxc > 4.0K drwx-- 5 shamik shamik 4.0K Jun 26 2023 .local > 4.0K drwx-- 3 shamik shamik 4.0K Jun 27 2023 .mozilla > 4.0K drwxrwxr-x 2 shamik shamik 4.0K Jun 28 2023 MPI > 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Music > 4.0K -rw-rw-r-- 1 shamik shamik 333 Feb 26 14:38 neb.dat > 4.0K -rw--- 1 shamik shamik 560 Jan 24 23:19 .octave_hist > 4.0K drwxr-xr-x 3 shamik shamik 4.0K Feb 27 13:27 Pictures > 4.0K -rw-r--r-- 1 shamik shamik 807 Jun 25 2023 .profile > 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Public > 4.0K -rw-rw-r-- 1 shamik shamik 1.5K Feb 26 14:38 pw_1.in > 4.0K -rw-rw-r-- 1 shamik shamik 1.5K Feb 26 14:38 pw_2.in > 4.0K -rw-rw-r-- 1 shamik shamik 1.4K Jan 8 00:14 pw_3.in > 4.0K drwxrwxr-x 41 shamik shamik 4.0K Jun 28 2023 q-e-qe-7.2 > 70M -rw-rw-r-- 1 shamik shamik 70M Jun 27 2023 q-e-qe-7.2.tar.gz > 70M -rw-rw-r-- 1 shamik shamik 70M Jun 27 2023 q-e-qe-7.2.tar.gz.1 > 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 27 2023 .rpmdb > 4.0K drwx-- 4 shamik shamik 4.0K Jun 24 2023 snap > 4.0K drwx-- 2 shamik shamik 4.0K Jun 24 2023 .ssh >0 -rw-r--r-- 1 shamik shamik0 Jun 24 2023 > .sudo_as_admin_successful > 4.0K drwxrwxr-x 4 shamik shamik 4.0K Apr 23 18:33 temp > 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Templates > 4.0K drwx-- 6 shamik shamik 4.0K Jun 27 2023 .thunderbird > 4.0K drwxrwxr-x 2 shamik shamik 4.0K Apr 23 18:33 tmp > 4.0K drwxrwxr-x 2 shamik shamik 4.0K Apr 23 18:26 TMP > 4.0K drwxrwxr-x 4 shamik shamik 4.0K Jun 26 2023 usr > 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Videos > 16K -rw--- 1 shamik shamik 14K Apr 26 23:48 .viminfo > 4.0K drwxrwxr-x 3 shamik shamik 4.0K Jun 26 2023 .w2web > 4.0K -rw-rw-r-- 1 shamik shamik 209 Jun 28 2023 .wget-hsts > 4.0K drwxrwxr-x 2 shamik shamik 4.0K Jun 26 2023 WIEN2k > > On Sat, 27 Apr 2024 at 22:48, Peter Blaha > wrote: > >> ls -alsh >> >> >> Am 27.04.2024 um 17:57 schrieb shamik chakrabarti: >> >> Dear Prof. Gavin, >> >> Yes, wien2k is installed under the /home directory. I >> have also checked /var. there are log files as mentioned in your reference >> [1]. In this regard, which files should I remove to recover the lost spaces? >> >> with regards, >> >> On Sat, 27 Apr 2024 at 17:42, Gavin Abo wrote: >> >>> If your WIEN2k cases are located somewhere under the /home directory, is >>> this the directory you are seeing the space increase in? >>> >>> If your looking at the space of the entire storage drive before and >>> after the calculation, another possibility is the increase could be due to >>> normal usage logging by the operating system. So, if its the /var you are >>> seeing increase after the calculation, it could potentially be due to that >>> as log files could be stored there as seen for example at [1]. >>> [1] >>> https://ubuntu.com/tutorials/viewing-and-monitoring-log-files#2-log-files-locations >>> >>> Kind Regards, >>> Gavin >>> WIEN2k user >>> >>> On 4/26/2024 10:52 PM, shamik chakrabarti wrote: >>> >>> In that case, after deleting the case directory, the space in hd of >>> Linux should be recovered. But the space is decreasing every time, I ran >>> some calculations and after copy
Re: [Wien] Query regarding wien2k_scratch directory
total 139M 4.0K drwxr-x--- 28 shamik shamik 4.0K Apr 26 23:48 . 4.0K drwxr-xr-x 3 root root 4.0K Jun 25 2023 .. 32K -rw--- 1 shamik shamik 32K Apr 26 18:58 .bash_history 4.0K -rw-r--r-- 1 shamik shamik 220 Jun 25 2023 .bash_logout 8.0K -rw-r--r-- 1 shamik shamik 5.2K Jun 26 2023 .bashrc 8.0K -rw-r--r-- 1 shamik shamik 4.7K Jun 26 2023 .bashrc_back_23.06.26_19:16:42 4.0K -rw-r--r-- 1 shamik shamik 3.7K Jun 26 2023 .bashrc.savelapw 4.0K -rw-r--r-- 1 shamik shamik 3.7K Jun 26 2023 .bashrc.savelapw_220642 4.0K drwx-- 16 shamik shamik 4.0K Apr 23 17:48 .cache 4.0K drwx-- 23 shamik shamik 4.0K Apr 25 18:56 .config 4.0K -rw-rw-r-- 1 shamik shamik 295 Apr 19 00:48 CRASH 4.0K drwxr-xr-x 5 shamik shamik 4.0K Apr 26 17:44 Desktop 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Documents 4.0K drwxr-xr-x 3 shamik shamik 4.0K Apr 26 17:23 Downloads 4.0K drwx-- 2 shamik shamik 4.0K Apr 20 17:13 .gnupg 4.0K -rw--- 1 shamik shamik 18 Jun 24 2023 .gnuplot_history 0 -rw-rw-r-- 1 shamik shamik0 Jun 28 2023 input_tmp.in 4.0K drwxrwxr-x 13 shamik shamik 4.0K Jun 26 2023 libxc 4.0K drwx-- 5 shamik shamik 4.0K Jun 26 2023 .local 4.0K drwx-- 3 shamik shamik 4.0K Jun 27 2023 .mozilla 4.0K drwxrwxr-x 2 shamik shamik 4.0K Jun 28 2023 MPI 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Music 4.0K -rw-rw-r-- 1 shamik shamik 333 Feb 26 14:38 neb.dat 4.0K -rw--- 1 shamik shamik 560 Jan 24 23:19 .octave_hist 4.0K drwxr-xr-x 3 shamik shamik 4.0K Feb 27 13:27 Pictures 4.0K -rw-r--r-- 1 shamik shamik 807 Jun 25 2023 .profile 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Public 4.0K -rw-rw-r-- 1 shamik shamik 1.5K Feb 26 14:38 pw_1.in 4.0K -rw-rw-r-- 1 shamik shamik 1.5K Feb 26 14:38 pw_2.in 4.0K -rw-rw-r-- 1 shamik shamik 1.4K Jan 8 00:14 pw_3.in 4.0K drwxrwxr-x 41 shamik shamik 4.0K Jun 28 2023 q-e-qe-7.2 70M -rw-rw-r-- 1 shamik shamik 70M Jun 27 2023 q-e-qe-7.2.tar.gz 70M -rw-rw-r-- 1 shamik shamik 70M Jun 27 2023 q-e-qe-7.2.tar.gz.1 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 27 2023 .rpmdb 4.0K drwx-- 4 shamik shamik 4.0K Jun 24 2023 snap 4.0K drwx-- 2 shamik shamik 4.0K Jun 24 2023 .ssh 0 -rw-r--r-- 1 shamik shamik0 Jun 24 2023 .sudo_as_admin_successful 4.0K drwxrwxr-x 4 shamik shamik 4.0K Apr 23 18:33 temp 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Templates 4.0K drwx-- 6 shamik shamik 4.0K Jun 27 2023 .thunderbird 4.0K drwxrwxr-x 2 shamik shamik 4.0K Apr 23 18:33 tmp 4.0K drwxrwxr-x 2 shamik shamik 4.0K Apr 23 18:26 TMP 4.0K drwxrwxr-x 4 shamik shamik 4.0K Jun 26 2023 usr 4.0K drwxr-xr-x 2 shamik shamik 4.0K Jun 25 2023 Videos 16K -rw--- 1 shamik shamik 14K Apr 26 23:48 .viminfo 4.0K drwxrwxr-x 3 shamik shamik 4.0K Jun 26 2023 .w2web 4.0K -rw-rw-r-- 1 shamik shamik 209 Jun 28 2023 .wget-hsts 4.0K drwxrwxr-x 2 shamik shamik 4.0K Jun 26 2023 WIEN2k On Sat, 27 Apr 2024 at 22:48, Peter Blaha wrote: > ls -alsh > > > Am 27.04.2024 um 17:57 schrieb shamik chakrabarti: > > Dear Prof. Gavin, > > Yes, wien2k is installed under the /home directory. I have > also checked /var. there are log files as mentioned in your reference [1]. > In this regard, which files should I remove to recover the lost spaces? > > with regards, > > On Sat, 27 Apr 2024 at 17:42, Gavin Abo wrote: > >> If your WIEN2k cases are located somewhere under the /home directory, is >> this the directory you are seeing the space increase in? >> >> If your looking at the space of the entire storage drive before and after >> the calculation, another possibility is the increase could be due to normal >> usage logging by the operating system. So, if its the /var you are seeing >> increase after the calculation, it could potentially be due to that as log >> files could be stored there as seen for example at [1]. >> [1] >> https://ubuntu.com/tutorials/viewing-and-monitoring-log-files#2-log-files-locations >> >> Kind Regards, >> Gavin >> WIEN2k user >> >> On 4/26/2024 10:52 PM, shamik chakrabarti wrote: >> >> In that case, after deleting the case directory, the space in hd of Linux >> should be recovered. But the space is decreasing every time, I ran some >> calculations and after copying delete the whole directory. >> >> On Sat, 27 Apr 2024, 01:48 Tomas Kana, wrote: >> >>> The dot and slash ./ means your current directory >>> >>> >>> Dear Sir, >>> >>> After echo $SCRATCH the output is: ./ >>> >>> >>> Any comments >>> >>> >>> >>> On Fri, 26 Apr 2024 at 22:14, Peter Blaha >>> wrote: >>> >>> >>> >>> >>> >>> >>> >>> During
Re: [Wien] Query regarding wien2k_scratch directory
Dear Prof. Gavin, Yes, wien2k is installed under the /home directory. I have also checked /var. there are log files as mentioned in your reference [1]. In this regard, which files should I remove to recover the lost spaces? with regards, On Sat, 27 Apr 2024 at 17:42, Gavin Abo wrote: > If your WIEN2k cases are located somewhere under the /home directory, is > this the directory you are seeing the space increase in? > > If your looking at the space of the entire storage drive before and after > the calculation, another possibility is the increase could be due to normal > usage logging by the operating system. So, if its the /var you are seeing > increase after the calculation, it could potentially be due to that as log > files could be stored there as seen for example at [1]. > [1] > https://ubuntu.com/tutorials/viewing-and-monitoring-log-files#2-log-files-locations > > Kind Regards, > Gavin > WIEN2k user > > On 4/26/2024 10:52 PM, shamik chakrabarti wrote: > > In that case, after deleting the case directory, the space in hd of Linux > should be recovered. But the space is decreasing every time, I ran some > calculations and after copying delete the whole directory. > > On Sat, 27 Apr 2024, 01:48 Tomas Kana, wrote: > >> The dot and slash ./ means your current directory >> >> >> Dear Sir, >> >> After echo $SCRATCH the output is: ./ >> >> >> Any comments >> >> >> >> On Fri, 26 Apr 2024 at 22:14, Peter Blaha >> wrote: >> >> >> >> >> >> >> >> During userconfig you have specified a SCRATCH directory. Only >> you can know what you did there. >> >> PS: echo $SCRATCH will tell you, what you specified. >> >> >> >> >> >> Am 26.04.2024 um 13:30 schrieb shamik >> chakrabarti: >> >> >> >> >> >> >> Dear Wien2k users, >> >> >> >> >> >> After running calculations I am saving >> the data in external hdd while deleting the same from linux. >> However, at each time, after deleting data, I have found that >> some amount of spaces are not recovered. Wien2k is saving some >> files in Linux which I am not able to delete. >> >> My query is where are those extra files are stored? Whether >> there is some directory called as _scratch but then I am not >> able to find it either? >> >> >> >> >> >> Any response is eagerly awaited. >> >> >> >> >> >> with regards, >> >> >> >> >> >> -- >> >> >> >> >> >> >> >> >> Dr. Shamik >> Chakrabarti >> >> Research Fellow >> >> Department of Physics >> >> Indian Institute of >> Technology Patna >> >> Bihta-801103 >> >> Patna >> >> Bihar, India >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> ___ >> 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 >> >> >> -- >> --- >> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-158801165300 >> Email: peter.bl...@tuwien.ac.at >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at >> - >> >> >> >> ___ >> >> 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 >> >> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding wien2k_scratch directory
In that case, after deleting the case directory, the space in hd of Linux should be recovered. But the space is decreasing every time, I ran some calculations and after copying delete the whole directory. On Sat, 27 Apr 2024, 01:48 Tomas Kana, wrote: > The dot and slash ./ means your current directory > > > Dear Sir, > > After echo $SCRATCH the output is: ./ > > > Any comments > > > > On Fri, 26 Apr 2024 at 22:14, Peter Blaha > wrote: > > > > > > > > During userconfig you have specified a SCRATCH directory. Only > you can know what you did there. > > PS: echo $SCRATCH will tell you, what you specified. > > > > > > Am 26.04.2024 um 13:30 schrieb shamik > chakrabarti: > > > > > > > Dear Wien2k users, > > > > > > After running calculations I am saving > the data in external hdd while deleting the same from linux. > However, at each time, after deleting data, I have found that > some amount of spaces are not recovered. Wien2k is saving some > files in Linux which I am not able to delete. > > My query is where are those extra files are stored? Whether > there is some directory called as _scratch but then I am not > able to find it either? > > > > > > Any response is eagerly awaited. > > > > > > with regards, > > > > > > -- > > > > > > > > > Dr. Shamik > Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of > Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > > > > > > > > > > > > > > > > > > > ___ > 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 > > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > > > ___ > > 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 > > > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > > > > > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Query regarding wien2k_scratch directory
Dear Sir, After echo $SCRATCH the output is: ./ Any comments On Fri, 26 Apr 2024 at 22:14, Peter Blaha wrote: > During userconfig you have specified a SCRATCH directory. Only you can > know what you did there. > > PS: echo $SCRATCH will tell you, what you specified. > > > Am 26.04.2024 um 13:30 schrieb shamik chakrabarti: > > Dear Wien2k users, > > After running calculations I am saving the data in > external hdd while deleting the same from linux. However, at each time, > after deleting data, I have found that some amount of spaces are not > recovered. Wien2k is saving some files in Linux which I am not able to > delete. > My query is where are those extra files are stored? Whether there is some > directory called as _scratch but then I am not able to find it either? > > Any response is eagerly awaited. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding wien2k_scratch directory
Dear Wien2k users, After running calculations I am saving the data in external hdd while deleting the same from linux. However, at each time, after deleting data, I have found that some amount of spaces are not recovered. Wien2k is saving some files in Linux which I am not able to delete. My query is where are those extra files are stored? Whether there is some directory called as _scratch but then I am not able to find it either? Any response is eagerly awaited. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Warning during x symmetry
Dear Wien2k users, I am started to simulate structure of NiS2 (file attached), which showed an warning during x symmetry SPACE GROUP CONTAINS INVERSION BUT ATOMS SHOULD BE SHIFTED BY -0. 2.76745775 -1.60073365 (NOTE: You must convert carthesian to internal coordinates) alpha(3) .lt. 89.8; reset to 90.1 0.003u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w I have tried to change the origin by changing the coordinates. However, the changed structure exhibit Rmt overlap Any comment would be highly appreciated. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India NiS2_E2_check.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
[Wien] Query regarding BVS
Dear Prof. Marks, Please correct me if I am wrong. After BVS we are getting two numbers at the two lat column. Both are the oxidation state number, however, the second one is rescaled as PBE gives 1% larger lattice parameter. Hence, I would choose the 2nd number as oxidation states. In this regard I have obtained the followings; AlSnSe2 BVSs are calculated for current lattice parameters Atom 1 equiv 1 Sn BVS 1.44 1.57 Atom 2 equiv 1 Se BVS 1.59 1.72 Atom 3 equiv 1 Al BVS 1.75 1.88 (approximate oxidation state of Al is +2 here) Al2Se3 BVSs are calculated for current lattice parameters Atom 1 equiv 1 Al BVS 2.64 2.82 (approximate oxidation state of Al is +3 here) Atom 2 equiv 1 Al BVS 2.61 2.79 Atom 3 equiv 1 Se BVS 1.69 1.80 Atom 4 equiv 1 Se BVS 1.76 1.88 Atom 5 equiv 1 Se BVS 1.81 1.93 SnSe2 BVSs are calculated for current lattice parameters Atom 1 equiv 1 Sn BVS 3.87 4.17 (approximate oxidation state of Sn is +4 here) Atom 2 equiv 1 Se BVS 1.94 2.09 Li3Ni2SbO6 BVSs are calculated for current lattice parameters Atom 1 equiv 1 Sb BVS 4.77 5.03 (approximate oxidation state of Sb is +5 here) Atom 2 equiv 1 Ni BVS 2.27 2.41 Atom 3 equiv 1 Li BVS 0.87 0.92 Atom 4 equiv 1 Li BVS 0.87 0.93 Atom 5 equiv 1 O BVS 1.98 2.10 Atom 6 equiv 1 O BVS 1.99 2.10 with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Oxidation state of an element in a compound
Thank you Sir, I have understood
On Fri, 29 Mar 2024 at 18:45, shamik chakrabarti
wrote:
> Ok Sir, thank you so much
>
> On Fri, 29 Mar 2024 at 18:37, Laurence Marks
> wrote:
>
>> With PBE lattice parameters are often about 1% too large, so the second
>> number is a rescaling based upon that. To go further you need to read and
>> teach yourself what an oxidation state and BVS really is.
>>
>> --
>> Professor Laurence Marks (Laurie)
>> Northwestern University
>> www.numis.northwestern.edu
>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Fri, Mar 29, 2024, 21:04 Laurence Marks
>> wrote:
>>
>>> Please use the computer behind your eyes.
>>>
>>> https://en.wikipedia.org/wiki/Bond_valence_method
>>>
>>> --
>>> Professor Laurence Marks (Laurie)
>>> Northwestern University
>>> www.numis.northwestern.edu
>>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought" Albert Szent-Györgyi
>>>
>>> On Fri, Mar 29, 2024, 21:01 shamik chakrabarti
>>> wrote:
>>>
>>>> The outputs are:
>>>> BVSs are calculated for current lattice parameters
>>>> Atom 1 equiv 1 Sn BVS 1.441.57
>>>> Atom 2 equiv 1 Se BVS 1.591.72
>>>> Atom 3 equiv 1 Al BVS 1.751.88
>>>> AlSnSe2_E_SCAN.outputnn: Bond-Valence Sums are calculated for current
>>>> lattice parameters
>>>> AlSnSe2_E_SCAN.outputnn- and rescaled ones by 1 %. (You can put scaling
>>>> into .latcalib)
>>>> --
>>>> AlSnSe2_E_SCAN.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum
>>>> 1.441.57
>>>> AlSnSe2_E_SCAN.outputnn-
>>>> --
>>>> AlSnSe2_E_SCAN.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum
>>>> 1.591.72
>>>> AlSnSe2_E_SCAN.outputnn-
>>>> --
>>>> AlSnSe2_E_SCAN.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum
>>>> 1.751.88
>>>> AlSnSe2_E_SCAN.outputnn-
>>>> --
>>>> setrmt.outputnn: Bond-Valence Sums are calculated for current lattice
>>>> parameters
>>>> setrmt.outputnn- and rescaled ones by 1 %. (You can put scaling into
>>>> .latcalib)
>>>> --
>>>> setrmt.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum 1.44
>>>>1.57
>>>> setrmt.outputnn-
>>>> --
>>>> setrmt.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum 1.59
>>>>1.72
>>>> setrmt.outputnn-
>>>> --
>>>> setrmt.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum 1.75
>>>>1.88
>>>> setrmt.outputnn-
>>>>
>>>> On Fri, 29 Mar 2024 at 18:27, Laurence Marks
>>>> wrote:
>>>>
>>>>> grep Bond *tnn -A1
>>>>>
>>>>>
>>>>> --
>>>>> Professor Laurence Marks (Laurie)
>>>>> Northwestern University
>>>>> www.numis.northwestern.edu
>>>>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>>>>> "Research is to see what everybody else has seen, and to think what
>>>>> nobody else has thought" Albert Szent-Györgyi
>>>>>
>>>>> On Fri, Mar 29, 2024, 20:51 shamik chakrabarti <
>>>>> shamik15041...@gmail.com> wrote:
>>>>>
>>>>>> Sir,
>>>>>>I have given the followings;
>>>>>> a=`pwd`
>>>>>> file=${a##*/}
>>>>>> echo -2 1.D-5, 20 > Bond_in.tmp
>>>>>> x nn < Bond_in.tmp > /dev/null
>>>>>> rm Bond_in.tmp
>>>>>> #setrmt $file > /dev/null
>>>>>> grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'
>>>>>> grep Bond *then -A1
>>>>>>
>>>>>> the output is:
>>>>>> STOP NN ENDS
>>>>>> BVSs are calculated for current lattice parameters
>>>>>> Atom 1 equiv 1 Sn BVS 1.441.57
>>>>>> Atom 2 equiv 1 Se BVS 1.59 1.72
>>>>>> Atom 3 equiv 1 Al
Re: [Wien] Oxidation state of an element in a compound
Ok Sir, thank you so much
On Fri, 29 Mar 2024 at 18:37, Laurence Marks
wrote:
> With PBE lattice parameters are often about 1% too large, so the second
> number is a rescaling based upon that. To go further you need to read and
> teach yourself what an oxidation state and BVS really is.
>
> --
> Professor Laurence Marks (Laurie)
> Northwestern University
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gJ=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Mar 29, 2024, 21:04 Laurence Marks
> wrote:
>
>> Please use the computer behind your eyes.
>>
>> https://en.wikipedia.org/wiki/Bond_valence_method
>>
>> --
>> Professor Laurence Marks (Laurie)
>> Northwestern University
>> www.numis.northwestern.edu
>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Fri, Mar 29, 2024, 21:01 shamik chakrabarti
>> wrote:
>>
>>> The outputs are:
>>> BVSs are calculated for current lattice parameters
>>> Atom 1 equiv 1 Sn BVS 1.441.57
>>> Atom 2 equiv 1 Se BVS 1.591.72
>>> Atom 3 equiv 1 Al BVS 1.751.88
>>> AlSnSe2_E_SCAN.outputnn: Bond-Valence Sums are calculated for current
>>> lattice parameters
>>> AlSnSe2_E_SCAN.outputnn- and rescaled ones by 1 %. (You can put scaling
>>> into .latcalib)
>>> --
>>> AlSnSe2_E_SCAN.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum
>>> 1.441.57
>>> AlSnSe2_E_SCAN.outputnn-
>>> --
>>> AlSnSe2_E_SCAN.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum
>>> 1.591.72
>>> AlSnSe2_E_SCAN.outputnn-
>>> --
>>> AlSnSe2_E_SCAN.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum
>>> 1.751.88
>>> AlSnSe2_E_SCAN.outputnn-
>>> --
>>> setrmt.outputnn: Bond-Valence Sums are calculated for current lattice
>>> parameters
>>> setrmt.outputnn- and rescaled ones by 1 %. (You can put scaling into
>>> .latcalib)
>>> --
>>> setrmt.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum 1.44
>>> 1.57
>>> setrmt.outputnn-
>>> --
>>> setrmt.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum 1.59
>>> 1.72
>>> setrmt.outputnn-
>>> --
>>> setrmt.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum 1.75
>>> 1.88
>>> setrmt.outputnn-
>>>
>>> On Fri, 29 Mar 2024 at 18:27, Laurence Marks
>>> wrote:
>>>
>>>> grep Bond *tnn -A1
>>>>
>>>>
>>>> --
>>>> Professor Laurence Marks (Laurie)
>>>> Northwestern University
>>>> www.numis.northwestern.edu
>>>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>>>> "Research is to see what everybody else has seen, and to think what
>>>> nobody else has thought" Albert Szent-Györgyi
>>>>
>>>> On Fri, Mar 29, 2024, 20:51 shamik chakrabarti <
>>>> shamik15041...@gmail.com> wrote:
>>>>
>>>>> Sir,
>>>>>I have given the followings;
>>>>> a=`pwd`
>>>>> file=${a##*/}
>>>>> echo -2 1.D-5, 20 > Bond_in.tmp
>>>>> x nn < Bond_in.tmp > /dev/null
>>>>> rm Bond_in.tmp
>>>>> #setrmt $file > /dev/null
>>>>> grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'
>>>>> grep Bond *then -A1
>>>>>
>>>>> the output is:
>>>>> STOP NN ENDS
>>>>> BVSs are calculated for current lattice parameters
>>>>> Atom 1 equiv 1 Sn BVS 1.441.57
>>>>> Atom 2 equiv 1 Se BVS 1.591.72
>>>>> Atom 3 equiv 1 Al BVS 1.751.88
>>>>> grep: *then: No such file or directory
>>>>>
>>>>> Please suggest...
>>>>>
>>>>> On Fri, 29 Mar 2024 at 18:01, Laurence Marks
>>>>> wrote:
>>>>>
>>>>>> Try grep Bond *then -A1
>>>>>>
>>>>>> --
>>>>>> Professor Laurence Marks (Laurie)
>>>>>> Northwestern University
>>>>>> www.numis.northwestern.edu
Re: [Wien] Oxidation state of an element in a compound
The outputs are:
BVSs are calculated for current lattice parameters
Atom 1 equiv 1 Sn BVS 1.441.57
Atom 2 equiv 1 Se BVS 1.591.72
Atom 3 equiv 1 Al BVS 1.751.88
AlSnSe2_E_SCAN.outputnn: Bond-Valence Sums are calculated for current
lattice parameters
AlSnSe2_E_SCAN.outputnn- and rescaled ones by 1 %. (You can put scaling
into .latcalib)
--
AlSnSe2_E_SCAN.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum
1.441.57
AlSnSe2_E_SCAN.outputnn-
--
AlSnSe2_E_SCAN.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum
1.591.72
AlSnSe2_E_SCAN.outputnn-
--
AlSnSe2_E_SCAN.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum
1.751.88
AlSnSe2_E_SCAN.outputnn-
--
setrmt.outputnn: Bond-Valence Sums are calculated for current lattice
parameters
setrmt.outputnn- and rescaled ones by 1 %. (You can put scaling into
.latcalib)
--
setrmt.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum 1.44
1.57
setrmt.outputnn-
--
setrmt.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum 1.59
1.72
setrmt.outputnn-
--
setrmt.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum 1.75
1.88
setrmt.outputnn-
On Fri, 29 Mar 2024 at 18:27, Laurence Marks
wrote:
> grep Bond *tnn -A1
>
>
> --
> Professor Laurence Marks (Laurie)
> Northwestern University
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gJ=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Mar 29, 2024, 20:51 shamik chakrabarti
> wrote:
>
>> Sir,
>>I have given the followings;
>> a=`pwd`
>> file=${a##*/}
>> echo -2 1.D-5, 20 > Bond_in.tmp
>> x nn < Bond_in.tmp > /dev/null
>> rm Bond_in.tmp
>> #setrmt $file > /dev/null
>> grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'
>> grep Bond *then -A1
>>
>> the output is:
>> STOP NN ENDS
>> BVSs are calculated for current lattice parameters
>> Atom 1 equiv 1 Sn BVS 1.441.57
>> Atom 2 equiv 1 Se BVS 1.591.72
>> Atom 3 equiv 1 Al BVS 1.751.88
>> grep: *then: No such file or directory
>>
>> Please suggest...
>>
>> On Fri, 29 Mar 2024 at 18:01, Laurence Marks
>> wrote:
>>
>>> Try grep Bond *then -A1
>>>
>>> --
>>> Professor Laurence Marks (Laurie)
>>> Northwestern University
>>> www.numis.northwestern.edu
>>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought" Albert Szent-Györgyi
>>>
>>> On Fri, Mar 29, 2024, 20:22 shamik chakrabarti
>>> wrote:
>>>
>>>> Dear Prof. Marks,
>>>>
>>>> After executing your script I received the followings;
>>>>
>>>> BVSs are calculated for current lattice parameters
>>>> Atom 1 equiv 1 Sn BVS 1.441.57
>>>> Atom 2 equiv 1 Se BVS 1.591.72
>>>> Atom 3 equiv 1 Al BVS 1.751.88
>>>>
>>>> My query what are last two column exhibit? I want to know the oxidation
>>>> state of Al...how can I know it?
>>>>
>>>> with regards,
>>>>
>>>> On Thu, 28 Mar 2024 at 10:54, shamik chakrabarti <
>>>> shamik15041...@gmail.com> wrote:
>>>>
>>>>> Dear Prof. Marks,
>>>>>
>>>>>Thank you so much. I will try it.
>>>>>
>>>>> with regards,
>>>>>
>>>>> On Thu, 28 Mar 2024 at 04:29, Laurence Marks
>>>>> wrote:
>>>>>
>>>>>> Look at the bond valence sum numbers produced by nn. They are are
>>>>>> accurate as anything else if you have done proper minimisations of
>>>>>> positions. For instance, put the below in a file which you make
>>>>>> executable
>>>>>> and run it. If positions have not changed just the last line with $file
>>>>>> changed to you directory.
>>>>>>
>>>>>>
>>>>>> #!/bin/bash
>>>>>> a=`pwd`
>>>>>> file=${a##*/}
>>>>>> echo -2 1.D-5, 20 > Bond_in.tmp
>>>>>> x nn < Bond_in.tmp > /dev/null
>>>>>> rm Bond_in.tmp
>>>>>> #setrmt $file > /dev/null
>>>>>> grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'
>>>>&g
Re: [Wien] Oxidation state of an element in a compound
Sir,
I have given the followings;
a=`pwd`
file=${a##*/}
echo -2 1.D-5, 20 > Bond_in.tmp
x nn < Bond_in.tmp > /dev/null
rm Bond_in.tmp
#setrmt $file > /dev/null
grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'
grep Bond *then -A1
the output is:
STOP NN ENDS
BVSs are calculated for current lattice parameters
Atom 1 equiv 1 Sn BVS 1.441.57
Atom 2 equiv 1 Se BVS 1.591.72
Atom 3 equiv 1 Al BVS 1.751.88
grep: *then: No such file or directory
Please suggest...
On Fri, 29 Mar 2024 at 18:01, Laurence Marks
wrote:
> Try grep Bond *then -A1
>
> --
> Professor Laurence Marks (Laurie)
> Northwestern University
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gJ=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Mar 29, 2024, 20:22 shamik chakrabarti
> wrote:
>
>> Dear Prof. Marks,
>>
>> After executing your script I received the followings;
>>
>> BVSs are calculated for current lattice parameters
>> Atom 1 equiv 1 Sn BVS 1.441.57
>> Atom 2 equiv 1 Se BVS 1.591.72
>> Atom 3 equiv 1 Al BVS 1.751.88
>>
>> My query what are last two column exhibit? I want to know the oxidation
>> state of Al...how can I know it?
>>
>> with regards,
>>
>> On Thu, 28 Mar 2024 at 10:54, shamik chakrabarti <
>> shamik15041...@gmail.com> wrote:
>>
>>> Dear Prof. Marks,
>>>
>>>Thank you so much. I will try it.
>>>
>>> with regards,
>>>
>>> On Thu, 28 Mar 2024 at 04:29, Laurence Marks
>>> wrote:
>>>
>>>> Look at the bond valence sum numbers produced by nn. They are are
>>>> accurate as anything else if you have done proper minimisations of
>>>> positions. For instance, put the below in a file which you make executable
>>>> and run it. If positions have not changed just the last line with $file
>>>> changed to you directory.
>>>>
>>>>
>>>> #!/bin/bash
>>>> a=`pwd`
>>>> file=${a##*/}
>>>> echo -2 1.D-5, 20 > Bond_in.tmp
>>>> x nn < Bond_in.tmp > /dev/null
>>>> rm Bond_in.tmp
>>>> #setrmt $file > /dev/null
>>>> grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'
>>>>
>>>> --
>>>> Professor Laurence Marks (Laurie)
>>>> Northwestern University
>>>> www.numis.northwestern.edu
>>>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>>>> "Research is to see what everybody else has seen, and to think what
>>>> nobody else has thought" Albert Szent-Györgyi
>>>>
>>>> On Thu, Mar 28, 2024, 03:15 shamik chakrabarti <
>>>> shamik15041...@gmail.com> wrote:
>>>>
>>>>> Dear Wien2k users,
>>>>>
>>>>> Is there any way to know the present oxidation state of an
>>>>> element in a compound by using wien2k?
>>>>>
>>>>> with regards,
>>>>>
>>>>> --
>>>>> Dr. Shamik Chakrabarti
>>>>> Research Fellow
>>>>> Department of Physics
>>>>> Indian Institute of Technology Patna
>>>>> Bihta-801103
>>>>> Patna
>>>>> Bihar, India
>>>>> ___
>>>>> Wien mailing list
>>>>> Wien@zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>> SEARCH the MAILING-LIST at:
>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>>
>>>> ___
>>>> Wien mailing list
>>>> Wien@zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>
>>>
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Re: [Wien] Oxidation state of an element in a compound
Dear Prof. Marks,
After executing your script I received the followings;
BVSs are calculated for current lattice parameters
Atom 1 equiv 1 Sn BVS 1.441.57
Atom 2 equiv 1 Se BVS 1.591.72
Atom 3 equiv 1 Al BVS 1.751.88
My query what are last two column exhibit? I want to know the oxidation
state of Al...how can I know it?
with regards,
On Thu, 28 Mar 2024 at 10:54, shamik chakrabarti
wrote:
> Dear Prof. Marks,
>
>Thank you so much. I will try it.
>
> with regards,
>
> On Thu, 28 Mar 2024 at 04:29, Laurence Marks
> wrote:
>
>> Look at the bond valence sum numbers produced by nn. They are are
>> accurate as anything else if you have done proper minimisations of
>> positions. For instance, put the below in a file which you make executable
>> and run it. If positions have not changed just the last line with $file
>> changed to you directory.
>>
>>
>> #!/bin/bash
>> a=`pwd`
>> file=${a##*/}
>> echo -2 1.D-5, 20 > Bond_in.tmp
>> x nn < Bond_in.tmp > /dev/null
>> rm Bond_in.tmp
>> #setrmt $file > /dev/null
>> grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'
>>
>> --
>> Professor Laurence Marks (Laurie)
>> Northwestern University
>> www.numis.northwestern.edu
>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Thu, Mar 28, 2024, 03:15 shamik chakrabarti
>> wrote:
>>
>>> Dear Wien2k users,
>>>
>>> Is there any way to know the present oxidation state of an
>>> element in a compound by using wien2k?
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>> _______
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Re: [Wien] Oxidation state of an element in a compound
Dear Prof. Marks,
Thank you so much. I will try it.
with regards,
On Thu, 28 Mar 2024 at 04:29, Laurence Marks
wrote:
> Look at the bond valence sum numbers produced by nn. They are are accurate
> as anything else if you have done proper minimisations of positions. For
> instance, put the below in a file which you make executable and run it. If
> positions have not changed just the last line with $file changed to you
> directory.
>
>
> #!/bin/bash
> a=`pwd`
> file=${a##*/}
> echo -2 1.D-5, 20 > Bond_in.tmp
> x nn < Bond_in.tmp > /dev/null
> rm Bond_in.tmp
> #setrmt $file > /dev/null
> grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'
>
> --
> Professor Laurence Marks (Laurie)
> Northwestern University
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gJ=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Thu, Mar 28, 2024, 03:15 shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
>>
>> Is there any way to know the present oxidation state of an
>> element in a compound by using wien2k?
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
> _______
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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[Wien] Oxidation state of an element in a compound
Dear Wien2k users, Is there any way to know the present oxidation state of an element in a compound by using wien2k? with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Basic question of convergence of structure
Dear Prof. Marks and Wien2k users, The structure 2 is taking almost 150 iterations for each structure (during volume optimization) and at each step I have to change iqtslave to 0 as there appears an error semicore band ranges are too large. After converging with iqtslave 0 I am changing it to 1 again for final convergence. Doing these are taking unnecessary time. Do you think that I should continue or abandoned it & take structure 1 which converge in maximum 25 iterations without showing any error. Looking forward to hearing from you. with regards, On Tue, 19 Mar 2024 at 22:21, shamik chakrabarti wrote: > Thank you Prof. Marks, yes the composition is same & also the k-points are > same. For 10% uncertainty I would go and complete the calculation for > structure 2. > > On Tue, 19 Mar 2024 at 22:07, Laurence Marks > wrote: > >> Assuming that the composition is the same and the technical parameters >> are comparable, I would say that there is a 90% probability that the one >> that converged in 25 iterations is lower in energy -- and a 10% uncertainty. >> >> --- >> Professor Laurence Marks (Laurie) >> www.numis.northwestern.edu >> https://scholar.google.com/citations?user=zmHhI9gJ=en >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" Albert Szent-Györgyi >> >> On Tue, Mar 19, 2024, 21:25 shamik chakrabarti >> wrote: >> >>> Dear Wien2k users, >>> >>>I have a basic question regarding convergence >>> achieved in structural model. If we see that one type of structure (with >>> definite space group symmetry) converge smoothly with much less number of >>> iteration ~ 25 iterations while another type of structure with primitive >>> lattice converge with a large number iterations ~ 100 iterations, can we >>> qualitatively conclude that structure 1 is more stable & correct structure >>> in comparison to structure 2, before simulating energy of the two >>> structures for comparison. >>> >>> Looking forward to your response eagerly. >>> >>> with regards, >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> ___ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >> _______ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Basic question of convergence of structure
Thank you Prof. Marks, yes the composition is same & also the k-points are same. For 10% uncertainty I would go and complete the calculation for structure 2. On Tue, 19 Mar 2024 at 22:07, Laurence Marks wrote: > Assuming that the composition is the same and the technical parameters are > comparable, I would say that there is a 90% probability that the one that > converged in 25 iterations is lower in energy -- and a 10% uncertainty. > > --- > Professor Laurence Marks (Laurie) > www.numis.northwestern.edu > https://scholar.google.com/citations?user=zmHhI9gJ=en > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Tue, Mar 19, 2024, 21:25 shamik chakrabarti > wrote: > >> Dear Wien2k users, >> >>I have a basic question regarding convergence >> achieved in structural model. If we see that one type of structure (with >> definite space group symmetry) converge smoothly with much less number of >> iteration ~ 25 iterations while another type of structure with primitive >> lattice converge with a large number iterations ~ 100 iterations, can we >> qualitatively conclude that structure 1 is more stable & correct structure >> in comparison to structure 2, before simulating energy of the two >> structures for comparison. >> >> Looking forward to your response eagerly. >> >> with regards, >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Basic question of convergence of structure
Dear Wien2k users, I have a basic question regarding convergence achieved in structural model. If we see that one type of structure (with definite space group symmetry) converge smoothly with much less number of iteration ~ 25 iterations while another type of structure with primitive lattice converge with a large number iterations ~ 100 iterations, can we qualitatively conclude that structure 1 is more stable & correct structure in comparison to structure 2, before simulating energy of the two structures for comparison. Looking forward to your response eagerly. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding settings of Rmt*Kmax
Thank you Sir. I got it! I should put 4.98 for LiAB2. On Mon, 11 Mar 2024 at 19:21, Peter Blaha wrote: > Putting RKmax=5 is almost right. Actually you should even put it > accurately to 2 digits after the comma. > > Am 11.03.2024 um 14:15 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I am trying to calculate lithiation voltage > > of AB2 compound. For that I have two optimized structures of AB2 & > > LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, > > it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. > > Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with > > AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91. > > > > Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use > > Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage? > > > > Eagerly waiting for a response, > > > > with regards, > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > 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 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding settings of Rmt*Kmax
Dear Wien2k users, I am trying to calculate lithiation voltage of AB2 compound. For that I have two optimized structures of AB2 & LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91. Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage? Eagerly waiting for a response, with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Error in HF calculation
OK, Dr. Tran, thank you On Thu, 8 Feb 2024, 15:27 , wrote: > The file vectorhfdn_old is probably corrupted. Delete it and restart the > calculation. > > On 08.02.2024 05:19, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > I have started to run -hf for a 16 atom cell. The > > simulation was running smoothly while at some time, power failure > > occurred & the server got stopped. After the recovery, while I started > > to run -hf again, the following error occurs (as shown in STDOUT) > > STOP LAPW0 END > > STOP LAPW0 END > > STOP LAPW1 END > > STOP LAPW1 END > > STOP LAPW2 END > > STOP LAPW2 END > > STOP CORE END > > STOP CORE END > > STOP HFEND > > At line 151 of file read_cnk_tmp_.F (unit = 11, file = > > 'Li10C3B3_771.vectorhfdn_old') > > Fortran runtime error: End of file > > > > Error termination. Backtrace: > > #0 0x1493c9520d11 in ??? > > #1 0x1493c9521859 in ??? > > #2 0x1493c952253f in ??? > > #3 0x1493c9765c4b in ??? > > #4 0x1493c97666ef in ??? > > #5 0x1493c97667d4 in ??? > > #6 0x1493c9768c3a in ??? > > #7 0x1493c9769514 in ??? > > #8 0x55a21007b76f in ??? > > #9 0x55a210073b38 in ??? > > #10 0x55a20ffac04e in ??? > > #11 0x1493c919a082 in __libc_start_main > > at ../csu/libc-start.c:308 > > #12 0x55a20ffac0dd in ??? > > #13 0x in ??? > > > >> stop error > > > > Any response in this regard is highly appreciated. > > > > with regards,. -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in HF calculation
Dear Wien2k users, I have started to run -hf for a 16 atom cell. The simulation was running smoothly while at some time, power failure occurred & the server got stopped. After the recovery, while I started to run -hf again, the following error occurs (as shown in STDOUT) STOP LAPW0 END STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END STOP LAPW2 END STOP CORE END STOP CORE END STOP HFEND At line 151 of file read_cnk_tmp_.F (unit = 11, file = 'Li10C3B3_771.vectorhfdn_old') Fortran runtime error: End of file Error termination. Backtrace: #0 0x1493c9520d11 in ??? #1 0x1493c9521859 in ??? #2 0x1493c952253f in ??? #3 0x1493c9765c4b in ??? #4 0x1493c97666ef in ??? #5 0x1493c97667d4 in ??? #6 0x1493c9768c3a in ??? #7 0x1493c9769514 in ??? #8 0x55a21007b76f in ??? #9 0x55a210073b38 in ??? #10 0x55a20ffac04e in ??? #11 0x1493c919a082 in __libc_start_main at ../csu/libc-start.c:308 #12 0x55a20ffac0dd in ??? #13 0x in ??? > stop error Any response in this regard is highly appreciated. with regards,. -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] lapw1.def failed
Dear Madam & Sir, The error appeared at the first cycle itself with the following error; STOP LAPW0 END Killed grep: lapw2*.error: No such file or directory > stop error What could be the remedy? Looking forward to your reply. with regards, On Sat, 16 Dec 2023 at 17:08, Fecher, Gerhard wrote: > Not to forget: where is the structure coming from ? > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Physics > Johannes Gutenberg - University > 55099 Mainz > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von > Lyudmila Dobysheva via Wien [wien@zeus.theochem.tuwien.ac.at] > Gesendet: Samstag, 16. Dezember 2023 12:02 > An: wien@zeus.theochem.tuwien.ac.at > Cc: Lyudmila Dobysheva > Betreff: Re: [Wien] lapw1.def failed > > 16.12.2023 10:37, shamik chakrabarti wrote: > > At the 7th cycle I got the following error; > > stop error > > error: command /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c > > lapw1.def failed > > > lapw1 -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k > > 1064+165016io 8pf+0w > > > lapw0 (02:24:23) 176.006u 3.565s 1:16.19 235.6% 0+0k > > 4264+103984io 22pf+0w > > In error file it is written as "Error in LAPW1" > > Failed here not lapw1.def, but command lapw1c with a standard argument > lapw1.def > You gave too little information. There should be some info, maybe in > case.dayfile, or .output1, :log > Is it in parallel mode or not? > Try to repeat in terminal the command > x lapw1 -c > sometimes its output is more informative. > What are other settings? case.in* files? > Check what happened in the first six iterations and compare the outputs > with those in the 7th. > Was computer well at that time? maybe some accident problem occurred? > Does the stop repeat at the same place? > and so long, and so forth... > > Best wishes > Lyudmila Dobysheva > -- > http://ftiudm.ru/content/view/25/103/lang,english/ > Institute of Physics and Technology, > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > 426000 Izhevsk Kirov str. 132 > Russia > --- > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > Skype: lyuka18 (office), lyuka17 (home) > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] lapw1.def failed
Dear Wien2k users, I have started to simulate an electrolyte material (structure attached) using non-spin polarization. At the 7th cycle I got the following error; stop error error: command /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c lapw1.def failed > lapw1 -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k 1064+165016io 8pf+0w > lapw0 (02:24:23) 176.006u 3.565s 1:16.19 235.6% 0+0k 4264+103984io 22pf+0w In error file it is written as "Error in LAPW1" Looking forward to your response in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India LGPSO_minf.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] Volume optimization of Sulfur
Dear Sir, Thank you so much. I will try Grimme’s D2/D3 vdW corrections. with regards, On Thu, 30 Nov 2023 at 02:42, pboulet wrote: > Hello, > > Without more technical details on the calculations you have performed, it > is difficult to answer your question. However, beware that, the S6 > “molecules” in the crystal are maintained together by van der Waals > interactions that are not accounted for in DFT. You have to add, e.g., > Grimme’s D2/D3 vdW corrections in your calculations. > > Best regards > Pascal > > > Le 29 nov. 2023 à 09:30, shamik chakrabarti a > écrit : > > Dear Wien2k users, > > I have started volume optimization of Sulfur > with orthorhombic & rombohedral phase. However, even after 30% increase of > the initial volume I didn't get the minima. I have attached the struct file > for both the phases. Is it that the cif file is wrong or I am doing > something wrong? > > Looking forward to hearing from you eagerly. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > 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 > > > Pascal Boulet > — > *Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY* > University of Aix-Marseille - Avenue Escadrille Normandie Niemen - > F-13013 Marseille - FRANCE > Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 > Email : pascal.bou...@univ-amu.fr > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Volume optimization of Sulfur
Dear Wien2k users, I have started volume optimization of Sulfur with orthorhombic & rombohedral phase. However, even after 30% increase of the initial volume I didn't get the minima. I have attached the struct file for both the phases. Is it that the cif file is wrong or I am doing something wrong? Looking forward to hearing from you eagerly. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India alphaS_opt_initial.struct Description: Binary data R3_S_opt_initial.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] error in Fermi
The problem is resolved by increasing the number of k-points from 1 to 4 with regards, On Tue, 3 Oct 2023 at 14:45, Lyudmila Dobysheva via Wien < wien@zeus.theochem.tuwien.ac.at> wrote: > 02.10.2023 09:49, shamik chakrabarti wrote: > > at the 4th iteration it shows an > > error as below; > > " 'FERMI' - INTEGRATION FAILED.STOP IN DOS > > 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 > > Program couldn't find one electron that maybe has too high energy. > Maybe you have some unusual system, or some error, wrong lattice > parameter, ghostbands? Or you calculate excited state and has removed > one electron from case.in2, case.inm? > Without details it hard to say. > > Best regards > Lyudmila Dobysheva > -- > http://ftiudm.ru/content/view/25/103/lang,english/ > Institute of Physics and Technology, > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > 426000 Izhevsk Kirov str. 132 > Russia > --- > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > Skype: lyuka18 (office), lyuka17 (home) > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 in Fermi
Dear Wien2k users, I am running SCF for a 64 atomic cell spinel with spin polarization and GGA. However at the 4th iteration it shows an error as below; " 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 The simulation has been stopped at the 4th cycle showing the above error, Looking forward to your suggestions. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Confusion regarding k points in GGA & subsequent HSE06 calculation
I guess it will effect as we are replacing the 25% of exchange of SL with HF, while rest of the 75% kept as it is. Is it so, please confirm. On Sat, 16 Sept 2023 at 18:58, shamik chakrabarti wrote: > Dear Wien2k users, > > I have included 50 k-points for running GGA to > monolayer 6 atomic graphene. After completion of GGA I will go > for subsequent HSE06 with 7x7x1 k-points mesh. However, for LiC6 (1 single > Li atom adsorbed on to the graphene surfact ) , for GGA, I am not able to > provide 50 k-points. It is either coming as 41 k-points or 81 k-points (for > using 170 k-points & 190 k-points in total BZ). Hence, I have started GGA > for LiC6 with 81 k-points. However, for subsequent HSE06 I will go for > 7x7x1 k-points mesh. > > My query, if I use different k-points for running GGA of C6 & LiC6 while > using the same k-mesh for both of them in HSE06 will it be proper to > compare the energy of C6 & LiC6 & calculate the voltage from the same? > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Confusion regarding k points in GGA & subsequent HSE06 calculation
Dear Wien2k users, I have included 50 k-points for running GGA to monolayer 6 atomic graphene. After completion of GGA I will go for subsequent HSE06 with 7x7x1 k-points mesh. However, for LiC6 (1 single Li atom adsorbed on to the graphene surfact ) , for GGA, I am not able to provide 50 k-points. It is either coming as 41 k-points or 81 k-points (for using 170 k-points & 190 k-points in total BZ). Hence, I have started GGA for LiC6 with 81 k-points. However, for subsequent HSE06 I will go for 7x7x1 k-points mesh. My query, if I use different k-points for running GGA of C6 & LiC6 while using the same k-mesh for both of them in HSE06 will it be proper to compare the energy of C6 & LiC6 & calculate the voltage from the same? with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
Dear Sir, I have to use these three numbers as I am trying to initialize for HSE06 calculation... On Fri, 25 Aug 2023 at 21:42, Peter Blaha wrote: > Very basic solid state theory: > > k-space has NOTHING to do with atoms > > It is connected with the reciprocal lattice (what the hell is this ??) > > Anyway, if direct space (unit cell dimension) is large in one direction, > reciprocal space is small. To sample k-space, you need many points when > the reciprocal lattice vector is large (i.e. direct space is short) and > vice versa. > > Obviously, if a and b axes of a lattice have equal length, you have to > use the same number of points in these 2 directions in k-space. > Otherwise, you should use a k-mesh ratio, which is inversely > proportional to the unit cell length. > > And finally: why are you choosing your k-mesh yourself by this > dangerous method of specifying 3 numbers, if you have no idea what you > are doing. Use the suggestions of WIEN2k_22 during initialization with a > certain precision and the metal/nometal option. > > Am 25.08.2023 um 11:53 schrieb shamik chakrabarti: > > Dear Sir, > > > > Should I keep 3x2x2 for a structure having less atoms along > > y & z -direction in comparison to x-direction? > > > > On Fri, 25 Aug 2023 at 20:46, Peter Blaha > <mailto:peter.bl...@tuwien.ac.at>> wrote: > > > > Did you do the calculations ? Then you know the answer. > > > > All what we can say without details: One of the choices is for sure > > wrong. > > > > Am 25.08.2023 um 07:15 schrieb shamik chakrabarti: > > > Dear Wien2k users, > > > > > > I have a basic question. > > > Whether there would be energy difference between k point sampling > > via > > > 2x2x3 & 3x2x2? > > > > > > Looking forward to your reply. > > > > > > witty regards, > > > -- > > > Dr. Shamik Chakrabarti > > > Research Fellow > > > Department of Physics > > > Indian Institute of Technology Patna > > > Bihta-801103 > > > Patna > > > Bihar, India > > > > > > ___ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <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 < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > -- > > > -- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 > > Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > > - > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <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 < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > 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 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wie
Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
I have used 5 combinations for checking the convergence of monolayer & lithiated monolayer graphene. They are (1) 2x2x2, (2) 3x2x2, (3) 4x3x2, (4) 4x3x3 & (5) 4x4x3. The saturation was found to be observed from 4x3x2 (total 24 k points) settings. In this regard is it appropriate to choose 4x3x2 or 3x3x3 for sampling of lithiated monolayer graphene? On Fri, 25 Aug 2023 at 15:59, shamik chakrabarti wrote: > With regards to the above discussion, which choice would be correct for > lithiated monolayer Graphene: (a) 4x3x2 or (b) 3x3x3 ? > > Looking forward to your reply. > > with regards, > > On Fri, 25 Aug 2023 at 15:23, shamik chakrabarti > wrote: > >> Dear Sir, >> >> Should I keep 3x2x2 for a structure having less atoms along y >> & z -direction in comparison to x-direction? >> >> On Fri, 25 Aug 2023 at 20:46, Peter Blaha >> wrote: >> >>> Did you do the calculations ? Then you know the answer. >>> >>> All what we can say without details: One of the choices is for sure >>> wrong. >>> >>> Am 25.08.2023 um 07:15 schrieb shamik chakrabarti: >>> > Dear Wien2k users, >>> > >>> > I have a basic question. >>> > Whether there would be energy difference between k point sampling via >>> > 2x2x3 & 3x2x2? >>> > >>> > Looking forward to your reply. >>> > >>> > witty regards, >>> > -- >>> > Dr. Shamik Chakrabarti >>> > Research Fellow >>> > Department of Physics >>> > Indian Institute of Technology Patna >>> > Bihta-801103 >>> > Patna >>> > Bihar, India >>> > >>> > ___ >>> > 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 >>> >>> -- >>> >>> -- >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-165300 >>> Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at >>> --------- >>> ___ >>> 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 >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
With regards to the above discussion, which choice would be correct for lithiated monolayer Graphene: (a) 4x3x2 or (b) 3x3x3 ? Looking forward to your reply. with regards, On Fri, 25 Aug 2023 at 15:23, shamik chakrabarti wrote: > Dear Sir, > > Should I keep 3x2x2 for a structure having less atoms along y > & z -direction in comparison to x-direction? > > On Fri, 25 Aug 2023 at 20:46, Peter Blaha > wrote: > >> Did you do the calculations ? Then you know the answer. >> >> All what we can say without details: One of the choices is for sure wrong. >> >> Am 25.08.2023 um 07:15 schrieb shamik chakrabarti: >> > Dear Wien2k users, >> > >> > I have a basic question. >> > Whether there would be energy difference between k point sampling via >> > 2x2x3 & 3x2x2? >> > >> > Looking forward to your reply. >> > >> > witty regards, >> > -- >> > Dr. Shamik Chakrabarti >> > Research Fellow >> > Department of Physics >> > Indian Institute of Technology Patna >> > Bihta-801103 >> > Patna >> > Bihar, India >> > >> > ___ >> > 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 >> >> -- >> -- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 >> Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at >> --------- >> ___ >> 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
Dear Sir, Should I keep 3x2x2 for a structure having less atoms along y & z -direction in comparison to x-direction? On Fri, 25 Aug 2023 at 20:46, Peter Blaha wrote: > Did you do the calculations ? Then you know the answer. > > All what we can say without details: One of the choices is for sure wrong. > > Am 25.08.2023 um 07:15 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I have a basic question. > > Whether there would be energy difference between k point sampling via > > 2x2x3 & 3x2x2? > > > > Looking forward to your reply. > > > > witty regards, > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > 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 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
Dear Wien2k users, I have a basic question. Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? Looking forward to your reply. witty regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Clean_lapw before increasing number of k points in HSE06 calculation
Thank you Prof. Tran! On Wed, 9 Aug 2023 at 01:37, wrote: > clean_lapw should not be executed if the option -newklist is used for > the second calculation. Otherwise, yes. > > In any case, save_lapw should be executed. > > -newklist is recommended to reduce the number of iterations. > > On 08.08.2023 18:22, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > I have run a HSE06 calculation with 8 k points. > > Now I want to run the same calculation by using 12 k points . Should I > > need to run clean_lapw before increasing the number of k points? > > > > Looking forward to hearing from you. > > > > with regards, > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Clean_lapw before increasing number of k points in HSE06 calculation
Dear Wien2k users, I have run a HSE06 calculation with 8 k points. Now I want to run the same calculation by using 12 k points . Should I need to run clean_lapw before increasing the number of k points? Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Exaggerated lattice parameter c in MoSe2 as obtained using rev-vdW-DF2
Thank you Prof. Tran On Fri, 4 Aug 2023 at 21:56, wrote: > Information can be found in > https://doi.org/10.1103/PhysRevMaterials.3.063602 > https://doi.org/10.1103/PhysRevMaterials.2.034005 > https://doi.org/10.1002/adts.202200055 > and in many others. > > On 04.08.2023 12:33, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > I have used rev-vdW-DF2 to simulate lattice > > parameters of MoSe2. I have obtained well ,matched values for a & b > > (3.2826 Ang) where c has been found to be largely overestimated. We > > have found c = 14.7804 Ang while the experimental lattice parameter is > > 12.927 Ang. I have used Rmt*Kmax=9, Gmax=25 & 32 k-points. > > > > Should I need to do a trial & error to see which nlvdw functional is > > more appropriate for estimating the c lattice parameter more > > accurately than achieved with rev-vdW-DF2. > > > > Looking forward to your comments & suggestions. > > > > with regards, > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Exaggerated lattice parameter c in MoSe2 as obtained using rev-vdW-DF2
Dear Wien2k users, I have used rev-vdW-DF2 to simulate lattice parameters of MoSe2. I have obtained well ,matched values for a & b (3.2826 Ang) where c has been found to be largely overestimated. We have found c = 14.7804 Ang while the experimental lattice parameter is 12.927 Ang. I have used Rmt*Kmax=9, Gmax=25 & 32 k-points. Should I need to do a trial & error to see which nlvdw functional is more appropriate for estimating the c lattice parameter more accurately than achieved with rev-vdW-DF2. Looking forward to your comments & suggestions. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Exc for Chalcogenides
Dear Prof. Tran, I mean I am using SCAN+rVV10. With this potential I have achieved an accurate band gap of ~ 1.32 eV for MoSe2 while with HSE06 I have obtained band gap ~ 1.5 eV. Any comments on this? with regards, On Sun, 30 Jul 2023 at 14:23, wrote: > In general, both SCAN and HSE06 are not supposed to describe properly > van der Waals interactions. You can probably find a certain number of > DFT papers on chalcogenides providing more detailed answers. > > > On 29.07.2023 10:31, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > We know XC_SCAN is a very useful potential for > > calculating total energy / electronic structure for chalcogenides. > > However, whether HSE06 would be equally useful? > > If yes, then how? as we know that HSE06 considers exact exchange but > > do not include the Vanderwall Interaction. > > > > Looking forward to your response. > > > > with regards, > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Exc for Chalcogenides
Dear Wien2k users, We know XC_SCAN is a very useful potential for calculating total energy / electronic structure for chalcogenides. However, whether HSE06 would be equally useful? If yes, then how? as we know that HSE06 considers exact exchange but do not include the Vanderwall Interaction. Looking forward to your response. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] error in nlvdw
Dear Dr. Tran, The problem is solved. Its running fine now. withy regards, On Tue, 27 Jun 2023 at 13:45, wrote: > You have to delete case.inm_vresp and case.vresp*. These files are not > used for the functional that you have chosen and may perturb lapw0. > > On 27.06.2023 07:08, shamik chakrabarti wrote: > > Dear Prof. Blaha, > > > > I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am > > running from w2web by keeping the switch nlvdw on, its running while > > when I tried to run from terminal by using the command "runsp_lapw > > -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above > > mentioned error. Please suggest me the needful. . > > > > with regards, > > > > On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti > > wrote: > > > >> XC = XC_GGA_X_B86_R EC_LDA VC_LDA > >> > >> On Mon, 26 Jun 2023 at 22:00, Peter Blaha > >> wrote: > >> > >> Why do you have case.vrespup/dn/sum ?? > >> > >> Do you have a case.inm_vresp file ? This is not recommended anymore. > >> > >> > >> What is your XC in case.in0 ? > >> > >> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti: > >> > >> Dear Wien2k users, > >> > >> I have tried to optimize structural > >> coordinates of a layered structure by using the command in the > >> terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min. > >> However an error appear in the first cycle; > >> > >> changing nlvdw.in2 > >> changing nlvdw.in2_ls > >> changing nlvdw.in2_st > >> changing nlvdw.in2_sy > >> STOP NLVDW END > >> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup') > >> Fortran runtime error: End of file > >> > >> Error termination. Backtrace: > >> #0 0x14d488623ad0 in ??? > >> #1 0x14d488624649 in ??? > >> #2 0x14d48862527f in ??? > >> #3 0x14d4888784ab in ??? > >> #4 0x14d4888796f4 in ??? > >> #5 0x14d488879bac in ??? > >> #6 0x14d48887bc27 in ??? > >> #7 0x55604a62a19b in ??? > >> #8 0x55604a5c806e in ??? > >> #9 0x14d488229d8f in __libc_start_call_main > >> at ../sysdeps/nptl/libc_start_call_main.h:58 > >> #10 0x14d488229e3f in __libc_start_main_impl > >> at ../csu/libc-start.c:392 > >> #11 0x55604a5c80f4 in ??? > >> #12 0x in ??? > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> grep: No match. > >> > >>> stop error > >> > >> Looking for your suggestions. > >> > >> with regards, > >> -- > >> > >> Dr. Shamik Chakrabarti > >> Research Fellow > >> Department of Physics > >> Indian Institute of Technology Patna > >> Bihta-801103 > >> Patna > >> Bihar, India > >> > >> ___ > >> 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 > >> > >> -- > >> > > ------- > >> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > >> Phone: +43-158801165300 > >> Email: peter.bl...@tuwien.ac.at > >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > >> > > - > >> ___ > >> 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 > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] error in nlvdw
Dear Prof. Blaha, I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am running from w2web by keeping the switch nlvdw on, its running while when I tried to run from terminal by using the command "runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above mentioned error. Please suggest me the needful. . with regards, On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti wrote: > XC = XC_GGA_X_B86_R EC_LDA VC_LDA > > On Mon, 26 Jun 2023 at 22:00, Peter Blaha > wrote: > >> Why do you have case.vrespup/dn/sum ?? >> >> Do you have a case.inm_vresp file ? This is not recommended anymore. >> >> What is your XC in case.in0 ? >> >> >> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti: >> >> Dear Wien2k users, >> >>I have tried to optimize structural coordinates of >> a layered structure by using the command in the terminal runsp_lapw -nlvdw >> -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first >> cycle; >> >> changing nlvdw.in2 >> changing nlvdw.in2_ls >> changing nlvdw.in2_st >> changing nlvdw.in2_sy >> STOP NLVDW END >> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup') >> Fortran runtime error: End of file >> >> Error termination. Backtrace: >> #0 0x14d488623ad0 in ??? >> #1 0x14d488624649 in ??? >> #2 0x14d48862527f in ??? >> #3 0x14d4888784ab in ??? >> #4 0x14d4888796f4 in ??? >> #5 0x14d488879bac in ??? >> #6 0x14d48887bc27 in ??? >> #7 0x55604a62a19b in ??? >> #8 0x55604a5c806e in ??? >> #9 0x14d488229d8f in __libc_start_call_main >> at ../sysdeps/nptl/libc_start_call_main.h:58 >> #10 0x14d488229e3f in __libc_start_main_impl >> at ../csu/libc-start.c:392 >> #11 0x55604a5c80f4 in ??? >> #12 0x in ??? >> grep: No match. >> grep: No match. >> grep: No match. >> grep: No match. >> grep: No match. >> grep: No match. >> grep: No match. >> grep: No match. >> grep: No match. >> grep: No match. >> grep: No match. >> >> > stop error >> >> Looking for your suggestions. >> >> with regards, >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> >> ___ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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 >> >> -- >> --- >> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-158801165300 >> Email: peter.bl...@tuwien.ac.at >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at >> --------- >> >> ___ >> 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] error in nlvdw
XC = XC_GGA_X_B86_R EC_LDA VC_LDA On Mon, 26 Jun 2023 at 22:00, Peter Blaha wrote: > Why do you have case.vrespup/dn/sum ?? > > Do you have a case.inm_vresp file ? This is not recommended anymore. > > What is your XC in case.in0 ? > > > Am 26.06.2023 um 18:04 schrieb shamik chakrabarti: > > Dear Wien2k users, > >I have tried to optimize structural coordinates of > a layered structure by using the command in the terminal runsp_lapw -nlvdw > -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first > cycle; > > changing nlvdw.in2 > changing nlvdw.in2_ls > changing nlvdw.in2_st > changing nlvdw.in2_sy > STOP NLVDW END > At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup') > Fortran runtime error: End of file > > Error termination. Backtrace: > #0 0x14d488623ad0 in ??? > #1 0x14d488624649 in ??? > #2 0x14d48862527f in ??? > #3 0x14d4888784ab in ??? > #4 0x14d4888796f4 in ??? > #5 0x14d488879bac in ??? > #6 0x14d48887bc27 in ??? > #7 0x55604a62a19b in ??? > #8 0x55604a5c806e in ??? > #9 0x14d488229d8f in __libc_start_call_main > at ../sysdeps/nptl/libc_start_call_main.h:58 > #10 0x14d488229e3f in __libc_start_main_impl > at ../csu/libc-start.c:392 > #11 0x55604a5c80f4 in ??? > #12 0x in ??? > grep: No match. > grep: No match. > grep: No match. > grep: No match. > grep: No match. > grep: No match. > grep: No match. > grep: No match. > grep: No match. > grep: No match. > grep: No match. > > > stop error > > Looking for your suggestions. > > with regards, > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > _______ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 in nlvdw
Dear Wien2k users, I have tried to optimize structural coordinates of a layered structure by using the command in the terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first cycle; changing nlvdw.in2 changing nlvdw.in2_ls changing nlvdw.in2_st changing nlvdw.in2_sy STOP NLVDW END At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup') Fortran runtime error: End of file Error termination. Backtrace: #0 0x14d488623ad0 in ??? #1 0x14d488624649 in ??? #2 0x14d48862527f in ??? #3 0x14d4888784ab in ??? #4 0x14d4888796f4 in ??? #5 0x14d488879bac in ??? #6 0x14d48887bc27 in ??? #7 0x55604a62a19b in ??? #8 0x55604a5c806e in ??? #9 0x14d488229d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #10 0x14d488229e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #11 0x55604a5c80f4 in ??? #12 0x in ??? grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. > stop error Looking for your suggestions. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Large band gap in Graphite with HSE06
I think I do not need Graphite at all. The formation energy of C5N should be simulated by the following equation: C6 + (1/2) N2 = C5N1 + (1/6) C6 where C6 is graphene monolayer. Please correct me if I am wrong. with regards, On Wed, 7 Jun 2023 at 22:48, shamik chakrabarti wrote: > Dear Wien2k users, > > I have simulated Graphite using GGA & further adding > HSE06 to it. With GGA we get 0 eV band gap while with HSE06 we are getting > > 5 eV. Whether it is wrong or we should not use HSE06 at all? > We have simulated C5N1 with HSE06 for lithiation & it is giving reasonable > value. Hence, for formation energy calculation we may need to use GGA while > for lithiation voltage we should go for HSE06? > > Any response is eagerly awaited. > > with regards, > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Large band gap in Graphite with HSE06
Dear Wien2k users, I have simulated Graphite using GGA & further adding HSE06 to it. With GGA we get 0 eV band gap while with HSE06 we are getting > 5 eV. Whether it is wrong or we should not use HSE06 at all? We have simulated C5N1 with HSE06 for lithiation & it is giving reasonable value. Hence, for formation energy calculation we may need to use GGA while for lithiation voltage we should go for HSE06? Any response is eagerly awaited. with regards, with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India Graphite_E_Rmt.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] Band gap not matching with materials project data
I have another question, should we use only 1 or 2 k-points? On Wed, 7 Jun 2023 at 21:01, shamik chakrabarti wrote: > Thank you Sir > > On Wed, 7 Jun 2023, 21:00 Peter Blaha, wrote: > >> Looks ok. >> >> >> Am 07.06.2023 um 14:41 schrieb shamik chakrabarti: >> >> Dear Prof. Blaha, >> >> I am sending a cif file of diatomic N2 herewith >> this email. Kindly suggest to me if it is right. >> >> with regards, >> >> On Wed, 7 Jun 2023 at 17:43, Peter Blaha >> wrote: >> >>> You have to simulate a N2 molecule. >>> >>> Choose a box of about 205 bohr and put 2 N atoms at +/-z, such that >>> their distance is about the experimental distance. >>> >>> Use identical RMT and RKMAX values when you simulate N2, C5N and >>> graphite. >>> >>> >>> >>> Am 6/7/23 um 13:24 schrieb shamik chakrabarti: >>> > I think I need to simulate the energy of diatomic nitrogen..but how to >>> > do it? >>> > >>> > On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti >>> > mailto:shamik15041...@gmail.com>> wrote: >>> > >>> > Dear Prof. Blaha, >>> > >>> >I want to simulate the formation energy of C5N >>> > (nitrogen doped monolayer graphene) with respect to the phase >>> > separation between C6 & N. Which struct file of nitrogen then we >>> > should choose? >>> > >>> > with regards, >>> > >>> > On Wed, 7 Jun 2023 at 16:00, Peter Blaha >> > <mailto:peter.bl...@tuwien.ac.at>> wrote: >>> > >>> > Besides what Fabien answered: >>> > >>> > The magnetic moment is fortunately 6 uB, not 0.6. Each N >>> > atom contributes obviously 3 electrons. >>> > >>> > If I interpret the website correctly, these are r2scan data, >>> not >>> > PBE anymore ??? >>> > >>> > >>> > Anyway, N in hcp close packed structure ??? >>> > >>> > In databases you can do everything >>> > >>> > Am 07.06.2023 um 11:08 schrieb shamik chakrabarti: >>> >> Dear Wien2k users, >>> >> >>> >> I have tried to optimize the crystal >>> >> structure of Alpha-N2 by using data from " >>> >> >>> https://materialsproject.org/materials/mp-12103/#electronic_Structure < >>> https://materialsproject.org/materials/mp-12103/#electronic_Structure>" >>> >> However, after optimization (or even with the unoptimized >>> >> cell) we are getting vast different electronic band gap. >>> >> The structure on >>> >> " >>> https://materialsproject.org/materials/mp-12103/#electronic_Structure < >>> https://materialsproject.org/materials/mp-12103/#electronic_Structure>" >>> tells band gap as *0.96 eV* while our optimized structure ( or even with >>> the unoptimized structure) is giving the band gap as *~ 10.553 eV*. However >>> the magnetic moment is coming the same (~0.6 muB) for both the cases. I am >>> attaching the optimized struct file herewith this mail. >>> >> >>> >> Looking forward to your response in this regards. >>> >> >>> >> with regards, >>> >> >>> >> -- >>> >> Dr. Shamik Chakrabarti >>> >> Research Fellow >>> >> Department of Physics >>> >> Indian Institute of Technology Patna >>> >> Bihta-801103 >>> >> Patna >>> >> Bihar, India >>> >> >>> >> ___ >>> >> Wien mailing list >>> >> Wien@zeus.theochem.tuwien.ac.at >> Wien@zeus.theochem.tuwien.ac.at> >>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien < >>> 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 >>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >>>
Re: [Wien] Band gap not matching with materials project data
Thank you Sir On Wed, 7 Jun 2023, 21:00 Peter Blaha, wrote: > Looks ok. > > > Am 07.06.2023 um 14:41 schrieb shamik chakrabarti: > > Dear Prof. Blaha, > > I am sending a cif file of diatomic N2 herewith > this email. Kindly suggest to me if it is right. > > with regards, > > On Wed, 7 Jun 2023 at 17:43, Peter Blaha wrote: > >> You have to simulate a N2 molecule. >> >> Choose a box of about 205 bohr and put 2 N atoms at +/-z, such that >> their distance is about the experimental distance. >> >> Use identical RMT and RKMAX values when you simulate N2, C5N and >> graphite. >> >> >> >> Am 6/7/23 um 13:24 schrieb shamik chakrabarti: >> > I think I need to simulate the energy of diatomic nitrogen..but how to >> > do it? >> > >> > On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti >> > mailto:shamik15041...@gmail.com>> wrote: >> > >> > Dear Prof. Blaha, >> > >> >I want to simulate the formation energy of C5N >> > (nitrogen doped monolayer graphene) with respect to the phase >> > separation between C6 & N. Which struct file of nitrogen then we >> > should choose? >> > >> > with regards, >> > >> > On Wed, 7 Jun 2023 at 16:00, Peter Blaha > > <mailto:peter.bl...@tuwien.ac.at>> wrote: >> > >> > Besides what Fabien answered: >> > >> > The magnetic moment is fortunately 6 uB, not 0.6. Each N >> > atom contributes obviously 3 electrons. >> > >> > If I interpret the website correctly, these are r2scan data, not >> > PBE anymore ??? >> > >> > >> > Anyway, N in hcp close packed structure ??? >> > >> > In databases you can do everything >> > >> > Am 07.06.2023 um 11:08 schrieb shamik chakrabarti: >> >> Dear Wien2k users, >> >> >> >> I have tried to optimize the crystal >> >> structure of Alpha-N2 by using data from " >> >> >> https://materialsproject.org/materials/mp-12103/#electronic_Structure < >> https://materialsproject.org/materials/mp-12103/#electronic_Structure>" >> >> However, after optimization (or even with the unoptimized >> >> cell) we are getting vast different electronic band gap. >> >> The structure on >> >> " >> https://materialsproject.org/materials/mp-12103/#electronic_Structure < >> https://materialsproject.org/materials/mp-12103/#electronic_Structure>" >> tells band gap as *0.96 eV* while our optimized structure ( or even with >> the unoptimized structure) is giving the band gap as *~ 10.553 eV*. However >> the magnetic moment is coming the same (~0.6 muB) for both the cases. I am >> attaching the optimized struct file herewith this mail. >> >> >> >> Looking forward to your response in this regards. >> >> >> >> with regards, >> >> >> >> -- >> >> Dr. Shamik Chakrabarti >> >> Research Fellow >> >> Department of Physics >> >> Indian Institute of Technology Patna >> >> Bihta-801103 >> >> Patna >> >> Bihar, India >> >> >> >> ___ >> >> Wien mailing list >> >> Wien@zeus.theochem.tuwien.ac.at > Wien@zeus.theochem.tuwien.ac.at> >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien < >> 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 < >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> > >> > -- >> > >> --- >> > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 >> Vienna >> > Phone: +43-158801165300 >> > Email:peter.bl...@tuwien.ac.at > peter.bl...@tuwien.ac.at> >> > WWW:http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> >> WIEN2k:http://www.wien2k.at <http://www.wien2k.at> >> > >>
Re: [Wien] Band gap not matching with materials project data
Dear Prof. Blaha, I am sending a cif file of diatomic N2 herewith this email. Kindly suggest to me if it is right. with regards, On Wed, 7 Jun 2023 at 17:43, Peter Blaha wrote: > You have to simulate a N2 molecule. > > Choose a box of about 205 bohr and put 2 N atoms at +/-z, such that > their distance is about the experimental distance. > > Use identical RMT and RKMAX values when you simulate N2, C5N and > graphite. > > > > Am 6/7/23 um 13:24 schrieb shamik chakrabarti: > > I think I need to simulate the energy of diatomic nitrogen..but how to > > do it? > > > > On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti > > mailto:shamik15041...@gmail.com>> wrote: > > > > Dear Prof. Blaha, > > > >I want to simulate the formation energy of C5N > > (nitrogen doped monolayer graphene) with respect to the phase > > separation between C6 & N. Which struct file of nitrogen then we > > should choose? > > > > with regards, > > > > On Wed, 7 Jun 2023 at 16:00, Peter Blaha > <mailto:peter.bl...@tuwien.ac.at>> wrote: > > > > Besides what Fabien answered: > > > > The magnetic moment is fortunately 6 uB, not 0.6. Each N > > atom contributes obviously 3 electrons. > > > > If I interpret the website correctly, these are r2scan data, not > > PBE anymore ??? > > > > > > Anyway, N in hcp close packed structure ??? > > > > In databases you can do everything > > > > Am 07.06.2023 um 11:08 schrieb shamik chakrabarti: > >> Dear Wien2k users, > >> > >> I have tried to optimize the crystal > >> structure of Alpha-N2 by using data from " > >> > https://materialsproject.org/materials/mp-12103/#electronic_Structure < > https://materialsproject.org/materials/mp-12103/#electronic_Structure>" > >> However, after optimization (or even with the unoptimized > >> cell) we are getting vast different electronic band gap. > >> The structure on > >> " > https://materialsproject.org/materials/mp-12103/#electronic_Structure < > https://materialsproject.org/materials/mp-12103/#electronic_Structure>" > tells band gap as *0.96 eV* while our optimized structure ( or even with > the unoptimized structure) is giving the band gap as *~ 10.553 eV*. However > the magnetic moment is coming the same (~0.6 muB) for both the cases. I am > attaching the optimized struct file herewith this mail. > >> > >> Looking forward to your response in this regards. > >> > >> with regards, > >> > >> -- > >> Dr. Shamik Chakrabarti > >> Research Fellow > >> Department of Physics > >> Indian Institute of Technology Patna > >> Bihta-801103 > >> Patna > >> Bihar, India > >> > >> ___ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at Wien@zeus.theochem.tuwien.ac.at> > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien < > 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 < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > -- > > > --- > > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 > Vienna > > Phone: +43-158801165300 > > Email:peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> > > > WWW:http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > WIEN2k:http://www.wien2k.at <http://www.wien2k.at> > > > - > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theoche
Re: [Wien] Band gap not matching with materials project data
I think I need to simulate the energy of diatomic nitrogen..but how to do it? On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti wrote: > Dear Prof. Blaha, > > I want to simulate the formation energy of C5N (nitrogen > doped monolayer graphene) with respect to the phase separation between C6 & > N. Which struct file of nitrogen then we should choose? > > with regards, > > On Wed, 7 Jun 2023 at 16:00, Peter Blaha wrote: > >> Besides what Fabien answered: >> >> The magnetic moment is fortunately 6 uB, not 0.6. Each N atom >> contributes obviously 3 electrons. >> >> If I interpret the website correctly, these are r2scan data, not PBE >> anymore ??? >> >> Anyway, N in hcp close packed structure ??? >> >> In databases you can do everything >> >> Am 07.06.2023 um 11:08 schrieb shamik chakrabarti: >> >> Dear Wien2k users, >> >> I have tried to optimize the crystal structure of >> Alpha-N2 by using data from " >> https://materialsproject.org/materials/mp-12103/#electronic_Structure; >> However, after optimization (or even with the unoptimized cell) we are >> getting vast different electronic band gap. >> The structure on " >> https://materialsproject.org/materials/mp-12103/#electronic_Structure; >> tells band gap as *0.96 eV* while our optimized structure ( or even with >> the unoptimized structure) is giving the band gap as *~ 10.553 eV*. >> However the magnetic moment is coming the same (~0.6 muB) for both >> the cases. I am attaching the optimized struct file herewith this mail. >> >> Looking forward to your response in this regards. >> >> with regards, >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> >> ___ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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 >> >> -- >> --- >> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-158801165300 >> Email: peter.bl...@tuwien.ac.at >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at >> ----- >> >> ___ >> 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Band gap not matching with materials project data
Dear Prof. Blaha, I want to simulate the formation energy of C5N (nitrogen doped monolayer graphene) with respect to the phase separation between C6 & N. Which struct file of nitrogen then we should choose? with regards, On Wed, 7 Jun 2023 at 16:00, Peter Blaha wrote: > Besides what Fabien answered: > > The magnetic moment is fortunately 6 uB, not 0.6. Each N atom > contributes obviously 3 electrons. > > If I interpret the website correctly, these are r2scan data, not PBE > anymore ??? > > Anyway, N in hcp close packed structure ??? > > In databases you can do everything .... > > Am 07.06.2023 um 11:08 schrieb shamik chakrabarti: > > Dear Wien2k users, > > I have tried to optimize the crystal structure of > Alpha-N2 by using data from " > https://materialsproject.org/materials/mp-12103/#electronic_Structure; > However, after optimization (or even with the unoptimized cell) we are > getting vast different electronic band gap. > The structure on " > https://materialsproject.org/materials/mp-12103/#electronic_Structure; > tells band gap as *0.96 eV* while our optimized structure ( or even with > the unoptimized structure) is giving the band gap as *~ 10.553 eV*. > However the magnetic moment is coming the same (~0.6 muB) for both > the cases. I am attaching the optimized struct file herewith this mail. > > Looking forward to your response in this regards. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Band gap not matching with materials project data
Dear Wien2k users, I have tried to optimize the crystal structure of Alpha-N2 by using data from " https://materialsproject.org/materials/mp-12103/#electronic_Structure; However, after optimization (or even with the unoptimized cell) we are getting vast different electronic band gap. The structure on " https://materialsproject.org/materials/mp-12103/#electronic_Structure; tells band gap as *0.96 eV* while our optimized structure ( or even with the unoptimized structure) is giving the band gap as *~ 10.553 eV*. However the magnetic moment is coming the same (~0.6 muB) for both the cases. I am attaching the optimized struct file herewith this mail. Looking forward to your response in this regards. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India N_194_E.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] Query about clean_lapw
Thank you Prof. Tran On Fri, 2 Jun 2023, 22:43 , wrote: > Executing clean_lapw is still preferable to avoid a case.scf file that > contains the info about this 1st wrong iteration. > > On 02.06.2023 18:18, Peter Blaha wrote: > > Try it out. > > > > Am 02.06.2023 um 14:21 schrieb shamik chakrabarti: > >> Dear Wien2k users, > >> > >>Initially I have forgotten to add -hf in a > >> calculation initialized for running -hf for one cycle. However, I have > >> stopped the calculation after one cycle which contains initialization > >> of -hf which produces lapw0 -grr during one iteration. After that I > >> have run clean_lapw & then start with the attached -hf flag. My query > >> is whether clean_lapw ensures that I do not have any error for > >> continuing with -hf or I may need to start a fresh calculation in a > >> fresh directory? > >> > >> Looking forward to hearing from you. > >> > >> with regards, > >> > >> -- Dr. Shamik Chakrabarti > >> Research Fellow > >> Department of Physics > >> Indian Institute of Technology Patna > >> Bihta-801103 > >> Patna > >> Bihar, India > >> > >> ___ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Query about clean_lapw
Dear Wien2k users, Initially I have forgotten to add -hf in a calculation initialized for running -hf for one cycle. However, I have stopped the calculation after one cycle which contains initialization of -hf which produces lapw0 -grr during one iteration. After that I have run clean_lapw & then start with the attached -hf flag. My query is whether clean_lapw ensures that I do not have any error for continuing with -hf or I may need to start a fresh calculation in a fresh directory? Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] High symmetry points of Graphene
It seems like shifting of origin in 2 C atoms hexagonal cell to 6 C atoms monoclinik cell. Please correct me if I am wrong. On Mon, Mar 27, 2023, 22:50 shamik chakrabarti wrote: > Dear Wien2k users, > > I am asking a basic question, which I am not > able to solve till now by Lit.. survey. I have simulated Graphene with > Primitive space group having the same structure of hexagonal Graphene to > have more freedom over C inequivalent atoms for studying the effect of > doping. However, during band structure plot I am obtained Dirac cone at > high symmetry point Gamma & not at K point in which a hexagonal lattice > structure exhibits Dirac points. > > Please comment on this. Looking forward to listening from you. > > with regards, . > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > ___ 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] High symmetry points of Graphene
Dear Wien2k users, I am asking a basic question, which I am not able to solve till now by Lit.. survey. I have simulated Graphene with Primitive space group having the same structure of hexagonal Graphene to have more freedom over C inequivalent atoms for studying the effect of doping. However, during band structure plot I am obtained Dirac cone at high symmetry point Gamma & not at K point in which a hexagonal lattice structure exhibits Dirac points. Please comment on this. Looking forward to listening from you. with regards, . -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] DOS is coming as 0 in .txt filles
The problem is solved. On Sat, 18 Mar 2023 at 14:45, shamik chakrabarti wrote: > Dear Wien2k users, > >For certain compounds, when I simulate DOS, it is > appearing in w2web properly, *however when I am collecting data in .txt > format to plot it in origin, the dos is showing value 0 for all the > columns.* Kindly suggest the remedy. > > Looking forward to hearing from you. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] DOS is coming as 0 in .txt filles
Dear Wien2k users, For certain compounds, when I simulate DOS, it is appearing in w2web properly, *however when I am collecting data in .txt format to plot it in origin, the dos is showing value 0 for all the columns.* Kindly suggest the remedy. Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] XSPEC by using HF and TB-mBJ
Ok Sir...thank you...I understand! On Thu, 9 Mar 2023 at 21:46, Peter Blaha wrote: > Of course you have to increase NBAND in case.inhf when you calculate > the eigenvectors for XANES (or in the last iteration). > > It will make the hf step considerably more expensive. > > Am 09.03.2023 um 12:03 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I have simulated XANES of compounds by using both HF > > (alpha=0.05) & TB-mBJ. The difference between two come in the following > way; > > > > (1) XSPEC using HF remain distributed up to 3 eV > > (2) XSPEC using TB-mBJ remain distributed up to 16 eV > > > > For both the cases, I have used Emax to 3 Ry durig x lapw1 (during > > running XSPEC) > > > > Looking forward to your comments/suggestions if any. > > > > with regards, > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > 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 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] XSPEC by using HF and TB-mBJ
Dear Wien2k users, I have simulated XANES of compounds by using both HF (alpha=0.05) & TB-mBJ. The difference between two come in the following way; (1) XSPEC using HF remain distributed up to 3 eV (2) XSPEC using TB-mBJ remain distributed up to 16 eV For both the cases, I have used Emax to 3 Ry durig x lapw1 (during running XSPEC) Looking forward to your comments/suggestions if any. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 charge analysis
Yes Sir. I have done spin polarized calculation of Li2S for achieving voltage by comparing its energy to other reaction's bi-product. On Sun, 5 Mar 2023 at 22:13, Peter Blaha wrote: > Why do you runx aim -up > Did you do Li2S spinpolarized ?? > > Look at the bottom of case.outputaim > > > Am 04.03.2023 um 08:40 schrieb shamik chakrabarti: > > Dear Wien2k users, > > I want to calculate Bader charge for Li > > in Li2S. In order to do so I have created case.inaim and rum x aim -up. > > After that I have run extractaim_lapw case.outputaim. However, I am not > > able to identify the charge from the output files. > > I am sending the input & output files here with this email. > > > > Looking forward to hearing from you. > > > > with regards, > > > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > 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 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 charge analysis
Dear Wien2k users, I want to calculate Bader charge for Li in Li2S. In order to do so I have created case.inaim and rum x aim -up. After that I have run extractaim_lapw case.outputaim. However, I am not able to identify the charge from the output files. I am sending the input & output files here with this email. Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India critical_points_ang Description: Binary data critical_points Description: Binary data Li2S.inaim 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
[Wien] Whether XANES can be simulated using Hybrid DFT
Dear Wien2k users, I have obtained a converge solution using HF with alpha=0.05. The simulated voltage matches well with experiment.. I achieved the energy value with 1k point as the atoms/cell is 56. However, to simulate DOS I have run one more iteration with -newklist 2x2x2 i.e. 8 in irreducible brillouin zone. Now my queries are, (1) should I calculate XANES in the present folder which contains -newklist (as we know with -newklist at 1 iteration the energy will be wrong while DOS will be correct) (2) If yes what should be the steps for running XANES from a converged solution? Looking forward to listen from you, with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Confusion regarding band structure calculation with hf
Dear Wien2k users, It is still showing the similar results as given below; STOP LAPW1 END 9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w STOP OPEN FAILED 0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w Looking forward to your advice. with regards, On Fri, 17 Feb 2023 at 16:31, shamik chakrabarti wrote: > > Dear Wien2k users, > >I may have solve the problem by creating klist_band > using Xcrysden. It is running now. > -- Forwarded message ----- > From: shamik chakrabarti > Date: Fri, 17 Feb 2023 at 14:01 > Subject: Confusion regarding band structure calculation with hf > To: A Mailing list for WIEN2k users > > > Dear Wien2k users, > > I have a converged solution of a FCC cubic material (with > P1 space group to have all the 56 vatoms inequivalent) as obtained using > hf. During band structure calculation I have copied case.klist_band for > this material & run > " run_bandplothf_lapw -up -redklist" > After the completion of lapw1 -up it shows a message > > STOP LAPW1 END > 9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w > STOP OPEN FAILED > 0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w > > Am I doing something wrong? > > Looking forward to listen from you. > > with regards, > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Fwd: Confusion regarding band structure calculation with hf
Dear Wien2k users, I may have solve the problem by creating klist_band using Xcrysden. It is running now. -- Forwarded message - From: shamik chakrabarti Date: Fri, 17 Feb 2023 at 14:01 Subject: Confusion regarding band structure calculation with hf To: A Mailing list for WIEN2k users Dear Wien2k users, I have a converged solution of a FCC cubic material (with P1 space group to have all the 56 vatoms inequivalent) as obtained using hf. During band structure calculation I have copied case.klist_band for this material & run " run_bandplothf_lapw -up -redklist" After the completion of lapw1 -up it shows a message STOP LAPW1 END 9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w STOP OPEN FAILED 0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w Am I doing something wrong? Looking forward to listen from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Confusion regarding band structure calculation with hf
Dear Wien2k users, I have a converged solution of a FCC cubic material (with P1 space group to have all the 56 vatoms inequivalent) as obtained using hf. During band structure calculation I have copied case.klist_band for this material & run " run_bandplothf_lapw -up -redklist" After the completion of lapw1 -up it shows a message STOP LAPW1 END 9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w STOP OPEN FAILED 0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w Am I doing something wrong? Looking forward to listen from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] XANES from a converged solution obtained using HF
Dear Wien2k users, I have a converged solution obtained using HF. Now I want to plot XANES. Is it right to calculate the same from the converge solution obtained using HF? Also whether I need to put -hf at any stage as required for DOS or band structure? Looking forward to listen from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] mBJ after HF with alpha equals to 0.05
Or is it like below; (1) GGA & then HF with alpha =0.05 for energy & voltage (2) GGA and then mBJ for electronic band gap Looking forward to listen from you. with regards, On Fri, 10 Feb 2023 at 15:12, shamik chakrabarti wrote: > Dear Wien2k users, > > I am simulating a spinel cubic structure with formula > ABCO4 with 56 atoms / unit cell. I have achieved accurate voltage > prediction with alpha 0.05. However, during DOS I have increased the k-mesh > to 8 k points. With this the band gap is coming as 0.25 eV which seems to > be very less (although we do not have experimental data yet). My query is > should I run mBJ as a perturbation after getting the convergence with hf > with alpha =0.05? > > with regards, . > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] mBJ after HF with alpha equals to 0.05
Dear Wien2k users, I am simulating a spinel cubic structure with formula ABCO4 with 56 atoms / unit cell. I have achieved accurate voltage prediction with alpha 0.05. However, during DOS I have increased the k-mesh to 8 k points. With this the band gap is coming as 0.25 eV which seems to be very less (although we do not have experimental data yet). My query is should I run mBJ as a perturbation after getting the convergence with hf with alpha =0.05? with regards, . -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Should we use -redklist during run_ bandplothf_lapw?
Dear Wien2k users, After getting a solution using HSE06, during the band structure plotting when we use case.klist band, should we use run_ bandplothf_lapw -up/dn -redklist? Looking forward to listening from you. With regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Band structure using HSE06
Ok, thank you Sir. On Mon, 6 Feb 2023 at 01:01, Peter Blaha wrote: > Please read the UG, the section about hybrid DFT. > > You need a special procedure and commands for bandstructure with > hybrid-DFT. > > > Am 05.02.2023 um 18:29 schrieb shamik chakrabarti: > > Dear Wien2k users, > >I have gotten a converged structure with HSE06 > using 1 k point. The system is simple cubic. Now I want to get the band > structure. There is a script for using case.klist_band. I can accept it & > follow the sequence as being given in w2web. My query is do I need to use > -hf switch during any of the sequence? > > with regards, > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Band structure using HSE06
Dear Wien2k users, I have gotten a converged structure with HSE06 using 1 k point. The system is simple cubic. Now I want to get the band structure. There is a script for using case.klist_band. I can accept it & follow the sequence as being given in w2web. My query is do I need to use -hf switch during any of the sequence? with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Whether Hartree-Fock exchange Alpha is a tunable parameter?
Dear Prof. Tran, Thank you so much. It will be very useful. with regards, On Tue, 31 Jan 2023 at 15:49, wrote: > Yes, alpha is quite often considered as a tunable parameter. A certain > number of papers on that topic have been published, e.g., > https://aip.scitation.org/doi/10.1063/1.4722993 > > More papers can be found with google (https://www.google.com) with > keywords like "hybrid functionals" and "fraction of Hartree-Fock". > > On 31.01.2023 10:29, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > Whether Hartree-Fock exchange Alpha is a > > tunable parameter? Can we change the parameter to see that at which > > value of Alpha, the experimental result matches with simulation? > > Especially when with Alpha=0.25 the calculation diverges! > > > > Looking forward to hearing from you. > > > > with regards > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Whether Hartree-Fock exchange Alpha is a tunable parameter?
Dear Wien2k users, Whether Hartree-Fock exchange Alpha is a tunable parameter? Can we change the parameter to see that at which value of Alpha, the experimental result matches with simulation? Especially when with Alpha=0.25 the calculation diverges! Looking forward to hearing from you. with regards -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] confusion regarding band structure of Graphene
Dear Prof. Gavin. Thank you for your response Sir. I will try to plot the band structure by following the links provided by you. Thanks once again & Happy New Year! with kind regards, On Sat, 31 Dec 2022 at 08:36, Gavin Abo wrote: > Your problem, where you have P1 structure but need bands represented back > in a hexagonal system structure, sounds like something that maybe the > fold2Bloch tool could help with. Though, I don't know if it would be > useful or not in your case. Should that be something that you explorer > further, the past posts at the following two links might be of interest: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21356.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18482.html > > Kind Regards, > Gavin > WIEN2k user > > On 12/30/2022 7:51 AM, shamik chakrabarti wrote: > > Dear Prof. Blaha, > > I think the structure as used by me & as can be used > by downloading Graphene CIF file from material project database are same > with different representation. I have checked the XRD of both the > structures in VESTA & they are providing the same XRD pattern for both the > structures. In this regard lithiation voltage for both the cases should be > same. However the bandstructures need special k points which is available > for hexagonal lattice & not for this monoclinic lattice. However, if the > voltage is accurate I will not bother for the band structure. > > with kind regards, > > On Fri, 30 Dec 2022 at 19:08, shamik chakrabarti > wrote: > >> Specially if I want LiC6 unit cell?... >> >> On Fri, Dec 30, 2022, 18:47 shamik chakrabarti >> wrote: >> >>> Dear Prof. Blaha, >>> . . . . . . Thank you for your reply Sir. I have a very dumb >>> question. Whether the voltage simulated by this attached structure will >>> provide the same as will be provided by the single unit cell? >>> >>> With kind regards, >>> >>> On Fri, Dec 30, 2022, 18:03 Peter Blaha >>> wrote: >>> >>>> This is not the smallest unit cell of graphene but a 3 times larger >>>> monoclinic cell. >>>> >>>> Start with graphite, remove the atoms at the second z=0.75 layer and >>>> eventually add some vacuum along z. >>>> >>>> >>>> Am 29.12.2022 um 18:34 schrieb shamik chakrabarti: >>>> > The structure of monolayer Graphenbe as I have used is attached for >>>> your >>>> > reference. >>>> > >>>> > On Thu, 29 Dec 2022 at 18:32, shamik chakrabarti >>>> > mailto:shamik15041...@gmail.com>> wrote: >>>> > >>>> > Dear Wien2k users, >>>> > >>>> > I have simulated a structure of Graphene >>>> > monolayer with primitive cell. I am getting DOS & voltage >>>> > accurately. However, while plotting band structure I am facing a >>>> > problem. In hexagonal Graphene the band structure can be obtained >>>> > with Gamma-M-K-Gamma, where K is the dirac point. However, in my >>>> > primitive cell I am getting a Brillouin Zone of reciprocal >>>> lattice & >>>> > not able to detect the Dirac point. >>>> > >>>> > The purpose of taking a primitive cell of monolayer Graphene lies >>>> on >>>> > the fact that I need control over all the C atoms. >>>> > >>>> > Looking forward to hearing from you. >>>> > >>>> > -- >>>> > Dr. Shamik Chakrabarti >>>> > Research Fellow >>>> > Department of Physics >>>> > Indian Institute of Technology Patna >>>> > Bihta-801103 >>>> > Patna >>>> > Bihar, India >>>> > >>>> > >>>> > >>>> > -- >>>> > Dr. Shamik Chakrabarti >>>> > Research Fellow >>>> > Department of Physics >>>> > Indian Institute of Technology Patna >>>> > Bihta-801103 >>>> > Patna >>>> > Bihar, India >>>> > >>>> > ___ >>>> > Wien mailing list >>>> > Wien@zeus.theochem.tuwien.ac.at >>>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> > SEARCH the MAILING-LIST at:
