Re: [Wien] Large klist file errors

Hi, is there an error message? FT On Friday 2018-08-24 16:31, Lukasz Plucinski wrote: Date: Fri, 24 Aug 2018 16:31:49 From: Lukasz Plucinski Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Large klist file errors Dear All, I tried 16

Re: [Wien] problem with YS-PBE0

Hi, The calculation of DOS, band structure and optical properties with hybrid functionals is more complicated than with GGA, in particular if this is for a k-mesh that is different from the one used during the SCF calculation. If there is a change of k-mesh, one iteration needs to be done. With

Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

y the NLVDW computational time. F. Tran Dear Wien2k users I have a few questions for optB88-vdW with Wien2k_18.1. I need to use optB88-vdW for a perovskite structure. What I found from the mailing list and UG; 1. Need two files case.in0 and case.innlvdw to use this function and can optim

Re: [Wien] how to use optB88-vdW with wien2k-18.1

y the NLVDW computational time. F. Tran Dear Wien2k users I have a few questions for optB88-vdW with Wien2k_18.1. I need to use optB88-vdW for a perovskite structure. What I found from the mailing list and UG; 1. Need two files case.in0 and case.innlvdw to use this function and can optim

Re: [Wien] volume and atomic position relaxation

Hi, It depends on the size of your system. For a small unit cell, 1 eV could be large, but maybe not for one with many atoms. The larger is the number of atoms with relaxed atomic position, the larger is the change in the total energy. FT On Thursday 2018-08-09 09:25, Aaron Jung wrote: Date:

Re: [Wien] regarding mixing parameter in hybrid calculations

No On Saturday 2018-08-04 16:22, Dr. K. C. Bhamu wrote: Date: Sat, 4 Aug 2018 16:22:20 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] regarding mixing parameter in hybrid calculations Thanks Dr. Tran, My mistake

Re: [Wien] regarding mixing parameter in hybrid calculations

ing mixing parameter in hybrid calculations Dear Dr. Tran, In the recent past, I did some calculations using YS-PBE0 for MgO and results were well reproduced (wien2k Exercise). I just read your paper (J. Phys.: Condens. Matter 25 (2013)) and get to know that we can control the mixing param

Re: [Wien] x lapw5 in w2web defines lapw5.def ?

. Tran On Wednesday 2018-08-01 17:35, Luc Fruchter wrote: Date: Wed, 1 Aug 2018 17:35:15 From: Luc Fruchter Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] x lapw5 in w2web defines lapw5.def ? Dear users, I am trying to plot the case.r2v density, using

Re: [Wien] Different GGA+U results for different wien2k versions

-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Different GGA+U results for different wien2k versions Dear Mr Tran, Thank you for your response. I did not start the calculations on Version_17.1 using old files from version_16.1 The only file in common

Re: [Wien] Different GGA+U results for different wien2k versions

Hi, Did you start the calculation with VERSION_17.1 using the files form the old calculation? F. Tran On Sunday 2018-07-29 16:21, Chouaib AHMANI FERDI wrote: Date: Sun, 29 Jul 2018 16:21:12 From: Chouaib AHMANI FERDI Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k

Re: [Wien] Orbital polarization correction

Hi, The steps are basically the same as for the LDA+U method. You can find some detail in section 7.4 of the user's guide and in this document: http://susi.theochem.tuwien.ac.at/reg_user/textbooks/orbital_potentials.pdf FT On Thursday 2018-07-26 12:15, Lokanath Patra wrote: Date: Thu, 26 Jul

Re: [Wien] Core electron energy with hybrid functional

Hi, The core states are computed only once (for PBE). Unfortunately, Hartree-Fock/hybrid is not implemented in the core module. Best, FT On Tuesday 2018-07-24 23:08, Oleg Rubel wrote: Date: Tue, 24 Jul 2018 23:08:10 From: Oleg Rubel Reply-To: A Mailing list for WIEN2k users To: A users

[Wien] Query about Kgen for tetragonal system

Hi, kgen generates the k-points for the primitive cell, which has a=b=c in your case (open your struct file with xcrysden and press F3 to see the primitive cell). F. Tran thank you for reply. my query is: why the same number 10 in the plane and out-plane

Re: [Wien] NLVDW 2018 segmentation fault

Hi, The problem is due to a bug in the subroutine numerical_gradient.F. Copy the corrected numerical_gradient.F file (that is attached) in SRC_nlvdw and recompile with "make all". Then copy the new executables with cp nlvdw .. cp nlvdw_mpi .. Curiously, this bug is showing up with version 2016

Re: [Wien] NLVDW 2018 segmentation fault

in both WIEN2k_17.1 and WIEN1k_18.1? On Friday 2018-07-13 10:41, Luigi Maduro - TNW wrote: Date: Fri, 13 Jul 2018 10:41:26 From: Luigi Maduro - TNW To: "'t...@theochem.tuwien.ac.at'" Subject: Re: [Wien] NLVDW 2018 segmentation fault Dear  Dr. Tran,   Attached are the files for the

[Wien] NLVDW 2018 segmentation fault

ac.at'" Subject: Re: [Wien] NLVDW 2018 segmentation fault Dear  Dr. Tran,   Attached are the files for the MoS2 unit cell .struct and .innlvdw files.   Kind regards, Luigi Maduro PhD candidate Kavli Institute of Nanoscience Department of Quantum Nanoscience Faculty of Applied Scien

Re: [Wien] NLVDW 2018 segmentation fault

Hi, Can you send the files case.struct and case.innlvdw. F. Tran On Friday 2018-07-13 10:16, Luigi Maduro - TNW wrote: Date: Fri, 13 Jul 2018 10:16:10 From: Luigi Maduro - TNW Reply-To: A Mailing list for WIEN2k users To: "'wien@zeus.theochem.tuwien.ac.at'" Subject: [Wien]

Re: [Wien] scan xc functional

> >> >Reply-To: A Mailing list for WIEN2k users > > >> >To: wien@zeus.theochem.tuwien.ac.at > >> >Subject: Re: [Wien] scan xc functional > >> > > >> >Prof Victor and Tran

Re: [Wien] scan xc functional

018 15:09:59 >From: sandeep arora >Reply-To: A Mailing list for WIEN2k users >To: wien@zeus.theochem.tuwien.ac.at >Subject: Re: [Wien] scan xc functional > >Prof Victor and Tran > >Thanks for your valuable suggestions.i got the solution, wit

Re: [Wien] scan xc functional

] scan xc functional Prof Victor and Tran Thanks for your valuable suggestions.i got the solution, with a proper sphere radii. Sandeep From: t...@theochem.tuwien.ac.at Sent:Fri, 29 Jun 2018 12:37:53 +0530 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] scan xc

Re: [Wien] scan xc functional

Hi, what is the radius of the Ga and P spheres? FT On Friday 2018-06-29 08:44, sandeep arora wrote: Date: Fri, 29 Jun 2018 08:44:48 From: sandeep arora Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] scan xc functional Dear wien2k users I want

Re: [Wien] prepare_xsf_lapw error with AFM Calculation. ( vcoul potential)

Hi, In case.inxsf, you need to specify next to "D9" which file you want prepare_xsf_lapw to use (vcoul for you). A the end prepare_xsf_lapw will create the file case.xsf that can be read by xcrysden. FT On Monday 2018-06-25 20:58, Eric Kenney wrote: Date: Mon, 25 Jun 2018 20:58:47 From: Eric

Re: [Wien] ELF calculation

this would be very easy to do it). Furthermore, case.r2v does not use the same convention as case.clmsum, but the one from case.clmval (I don't know if critic2 can work with both conventions). 3) Even by solving problems 1) and 2), the tau would be incorrect for PBE+U. F. Tran On Monday 2018-0

Re: [Wien] ELF calculation

It seems that ELF was not yet implemented in WIEN2k 13.1. As suggested by Victor, critic2 is probably a better choice. In addition, the plotting of the ELF function (calculated in lapw0) shows really huge discontinuities at the atomic spheres boundaries. On Wednesday 2018-06-06 11:58, Bon,

Re: [Wien] ELF calculation

Which version of WIEN2k are you using? On Wednesday 2018-06-06 11:52, Bon, Marta wrote: Date: Wed, 6 Jun 2018 11:52:43 From: "Bon, Marta" Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] ELF calculation Thank you very much for the fast

Re: [Wien] ELF calculation

Hi, No it is not possible. The calculation of ELF (in lapw0) should in principle be done only after a PBE calculation. If another functional (e.g., PBE+U) is used, then ELF will be incorrectly calculated (but it is difficult to say how wrong it will be). FT On Wednesday 2018-06-06 11:12, Bon,

Re: [Wien] Hund's Exchange parameter (J)

No, according to the definition of J: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.48.16929 On Friday 2018-05-11 16:09, Wien2k User wrote: Date: Fri, 11 May 2018 16:09:31 From: Wien2k User Reply-To: A Mailing list for WIEN2k users

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

is about 10 eV using wien16.1 and wien17.1 Dear Dr. Tran, Thanks a lot for your reply.  The magnetic moments for two calculations are also different. the one for wien16.1 is 0.32uB/Fe and the one for wien17.1 is 0.39uB/Fe. Best, K. Wang On Wed, Apr 25, 2018 at 12:05 PM, Kefeng wang <wan

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Hi, What about the magnetic moments of the two FM+U calculations? Are they the same or also different? FT On Wednesday 2018-04-25 18:05, Kefeng wang wrote: Date: Wed, 25 Apr 2018 18:05:28 From: Kefeng wang Reply-To: A Mailing list for WIEN2k users

Re: [Wien] Fwd:

Hi, Does the file YbB6incSO.r2v look ok (it exists and is not empty)? If not, then repeat the steps just after init_mbj_lapw with run_lapw instead of runsp_c_lapw. FT On Friday 2018-04-13 15:02, Anup Shakya wrote: Date: Fri, 13 Apr 2018 15:02:10 From: Anup Shakya

Re: [Wien] SCAN functional

Yes. The orbitals (and therefore also the electron density and magnetic moment) are determined by the potential (PBE). On Thursday 2018-04-12 11:10, Nils Longshower wrote: Date: Thu, 12 Apr 2018 11:10:18 From: Nils Longshower Reply-To: A Mailing list for WIEN2k

Re: [Wien] SCAN functional with spin polarization

Hi, Everything is the same as for spin-unpolarized calculations (except that you need to execute runsp_lapw instead of run_lapw). Be aware that energy functionals like SCAN are implemented only for the energy and not for the potential (the PBE one is used by default). FT On Thursday 2018-04-12

Re: [Wien] Magnetic Moment calculation of TbFe2

p  or any advice   regrading  the high value SPIN MAGNETIC MOMENT IN CELL =   19.82951 for TbFe2 calculated by Wien2k Thanks in advance to all On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia <wien542...@yahoo.com> wrote: Hi, your struct file is wrong (Tb2Fe

Re: [Wien] Magnetic Moment calculation of TbFe2

t; To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Magnetic Moment calculation of TbFe2 Hi, your struct file is wrong (Tb2Fe instead of TbFe2!). FT Dear Tran Thanks for your quick reply unfortunately I am not able to receive message ju

Re: [Wien] Magnetic Moment calculation of TbFe2

Hi, your struct file is wrong (Tb2Fe instead of TbFe2!). FT On Saturday 2018-03-24 12:38, Sherif Yehia wrote: Date: Sat, 24 Mar 2018 12:38:23 From: Sherif Yehia Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] Band structure and Dos contradiction of an alloy

em.tuwien.ac.at> Subject: [Wien] Band structure and Dos contradiction of an alloy Dear Fabien Tran, I was wrongly in digested mode, so  I couldn`t answer your questions. Now, I turned as non-digested mode. I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the result has no c

Re: [Wien] LDA+U +SOC calculations

I would try all procedures (so then orb, orb then so, and so and orb at the same time) to see what comes out: different solutions are obtained or always the same is obtained? For f-systems in particular, there may be several local minima that can be stabilized and usually one choose the one with

Re: [Wien] Band structure and Dos contradiction of an alloy

Betreff: [Wien] Band structure and Dos contradiction of an alloy Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructure and dos are in contradiction. Bandstructure tells that it is metallic, dos tells that it is semiconducting. I sent your official e-mails bandstructure graphi

Re: [Wien] Band structure and Dos contradiction of an alloy

ien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Band structure and Dos contradiction of an alloy Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructure and dos are in contradiction. Bandstructure tells that it is m

Re: [Wien] query for -hf with lapw2 for properties

eus.theochem.tuwien.ac.at> Subject: Re: [Wien] query for -hf with lapw2 for properties Dear F. Tran Sir, I followed your advice and I calculated the properties in this order: DOSS, optical and band structure. for DOS I do not see any problem now. I also see the band structure seems calculated but

Re: [Wien] query for -hf with lapw2 for properties

.at> Subject: [Wien] query for -hf with lapw2 for properties Dear Wien2k Tran Sir and others, Do we need to put -hf switch with "x lapw2" when calculating the optical and doss properties from YS-PBE0? Without -hf I got optical and DOSs without any error but when I use -hf with lapw

Re: [Wien] query for -hf with lapw2 for properties

Users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] query for -hf with lapw2 for properties Dear Wien2k Tran Sir and others, Do we need to put -hf switch with "x lapw2" when calculating the optical and doss properties from YS-PBE0? Without -hf I got optical and DOSs without any error but wh

Re: [Wien] question Rmt Kmax

Hi, Looking at the total energy is maybe not the most appropriate way when optimizing R_{MT}*K_{max}, etc. It is better to monitor the value of the properties (lattice constant, magnetic moment, ...) that you will show in your paper. RmtKmax=10 is in 99% of the cases large enough. FT On

Re: [Wien] LibXc

Hi, in the directory $WIENROOT/SRC_lapw0/ replace libxc.F by the one attached. This problem was already reported: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html On Thursday 2018-02-08 13:12, Sherif Yehia wrote: Date: Thu, 8 Feb 2018 13:12:53 From: Sherif Yehia

Re: [Wien] a note on lattice parameter optimization

A band gap of 0.3 eV is very small and a change of lattice constant may be enough to close the band gap. On Thursday 2018-02-08 10:30, Dr. K. C. Bhamu wrote: Date: Thu, 8 Feb 2018 10:30:29 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users

Re: [Wien] a note on lattice parameter optimization

Hi, Did you use mBJ to calculate the band gap in both procedures? FT On Thursday 2018-02-08 09:35, Dr. K. C. Bhamu wrote: Date: Thu, 8 Feb 2018 09:35:08 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list

Re: [Wien] nband should be an integer

er than 0.0001 or larger than 5' elseif (screened .eqv. .false.) then *read(4,*) smu* smu = 0d0 endif but got same error. Thank you == Dear Tran, I have just removed line to specify the screening lambda and got error "

Re: [Wien] nband should be an integer

Hi, If unscreened functional (i.e., F at the 2nd line of case.inhf) is chosen, then the line to specify the screening lambda has to be removed. This is explained at section 7.6.2 of the user's guide. FT On Sunday 2018-01-07 11:25, 24h Nhảm wrote: Date: Sun, 7 Jan 2018 11:25:57 From: 24h Nhảm

Re: [Wien] xc_f03_mgga_x_tb09_set_params

Hello, This is because of some change (concerning parameters) in the last few versions of libxc. The attached libxc.F will be in the next version of WIEN2k. FT On Sunday 2017-12-31 04:24, Arthur H. Edwards wrote: Date: Sun, 31 Dec 2017 04:24:04 From: Arthur H. Edwards

Re: [Wien] SCAN meta-GGA+ DFT-D

Re: [Wien] SCAN meta-GGA+ DFT-D Dear Prof Tran I created the file .dftd3par.localhost (localhost is my hostname) and placed it in my home directory. However, dftd3 stops with error after lapw0. You mentioned in your email that the name name has to be "8.dftd3par.hostname". Is the nu

Re: [Wien] SCAN meta-GGA+ DFT-D

Hi, SCAN and D3 were combined here https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144 To use this method, you need to specify parameters in a file 8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide. FT On Tuesday 2017-12-26 17:57, Osama Yassin wrote: Date:

Re: [Wien] Wavefunction above Fermi energy and normalization

yes exactly On Tuesday 2017-12-05 17:42, Leandro Salemi wrote: Date: Tue, 5 Dec 2017 17:42:36 From: Leandro Salemi Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users

Re: [Wien] Wavefunction above Fermi energy and normalization

Hi, Are you multiplying the square of the orbitals with the step function (0 in spheres and 1 in interstitial) for the integral with the plane waves? FT On Tuesday 2017-12-05 15:31, Leandro Salemi wrote: Date: Tue, 5 Dec 2017 15:31:47 From: Leandro Salemi

Re: [Wien] Diamond optimized

Maybe you should set 0 NUMBER OF SYMMETRY OPERATIONS in case.struct before executing init_lapw On Monday 2017-11-06 21:24, delamora wrote: Date: Mon, 6 Nov 2017 21:24:14 From: delamora Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

Hi, during initialization (init_lapw) only LDA/GGA methods can be used to generate case.clmsum. By default this the GGA PBE. Hartree-Fock is not implemented in the program lstart (called by init_lapw) to calculate the isolated atoms. FT On Tuesday 2017-10-03 10:54, Ding Peng wrote: Date:

Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Hi, the number of lines for the 1st atom is 7 since you added an HDLO: "0.306 0" --> "0.307 0" FT On Friday 2017-09-22 18:20, MD wrote: Date: Fri, 22 Sep 2017 18:20:37 From: MD Reply-To: A Mailing list for WIEN2k users

Re: [Wien] WIEN2k_17.1

Dear Pavel, yes, as already mentioned, a blank is needed before "--prefix=$LIBXCDIR". I've just checked that this is the problem. Not related to this, it's better to correct a mistake in the Makefile of SRC_lapw0: Replace LIBXCDIR by LIBXCROOT FT On Thursday 2017-09-21 11:53, Yundi Quan

[Wien] 含義: Error related to nlvdw calculations

with the command exit on the same command line: run_lapw -nlvdw -ec 0.0001 ... > & STDOUT & ; exit Dear Dr. Fabien Tran and Peter Blaha, Thank you very much for your kind of help. The problem is solved by expanding lnsmax to 5 in modules.F? and recompiling the nlvdw package. Best regar

[Wien] 转发: Error related to nlvdw calculations

problem? Anyway, my suggestion is first to figure out, with usual PBE, which value of l in case.in2 is necessary. Maybe the default l=6 is enough? 发件人: Jiawei Zhang 发送时间: 2017年9月13日 10:38 收件人: Wien@zeus.theochem.tuwien.ac.at 主题: 答复: Error related to nlvdw calculations   Dear Tran, I have tried se

Re: [Wien] 答复: Error related to nlvdw calculations

t; To: "Wien@zeus.theochem.tuwien.ac.at" <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] 答复: Error related to nlvdw calculations Dear Tran, I have tried setting Lmax=8, I still get the same error. I have check case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to ex

Re: [Wien] Error related to nlvdw calculations

One more thing: is SnSe.r2v_nlvdw empty? If not, until which value of l (6 or 10) the expansion of v_vdW in SnSe.r2v_nlvdw goes? On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:02:46 From: Jiawei Zhang Reply-To: A Mailing list for WIEN2k

Re: [Wien] Error related to nlvdw calculations

Hi, Maybe it's because you are using lmax=10 in case.in2. Does the problem persist if you use the default lmax=6 in case.in2? Anyway, lmax=6 is already a very good value, so why are you using lmax=10? FT On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:02:46 From:

Re: [Wien] Lattice parameters in the SCF cycle

Hi, When you execute run(sp)_lapw, the lattice parameters don't change. To optimize the lattice parameters you need first to execute "x optimize", which generates a series of struct files. Then execute optimize.job which will run SCF for each of one the struct files. Look at the 2nd exercise

Re: [Wien] Derivatives of density

pwxad5.f for interstitial and xcpot1.f for the spheres On Monday 2017-08-28 15:49, Abhilash Patra wrote: Date: Mon, 28 Aug 2017 15:49:40 From: Abhilash Patra Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k

Re: [Wien] Bugs : related to nlvdw calculations

1- the initialisation of lmtmp integer array in SRC_nlvdw/calc_vvdw.F the error : Insufficient virtual memory to Fix : After the line 41 in SRC_nlvdw/calc_vvdw.F add :             lmtmp =0 and recompile a selected package :  nlvdw Thanks for the bug fix. 2- missing of XC_GGA_X_B86_R xc

Re: [Wien] Regarding electron numbers

In case.scf :NEC02 and :CHA are the total and valence electrons, respectively. On Wednesday 2017-08-23 09:11, mandeep hooda wrote: Date: Wed, 23 Aug 2017 09:11:00 From: mandeep hooda Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] problem of energy gap within mBJ

chem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] problem of energy gap within mBJ Dear Professor Peter Blaha, Tran and Wien2k users, I have computed the energy gap for Cu2O by using GGA, mBJ, and GGA+U, I got same energy gap of 1 eV. In principle by usin

Re: [Wien] True half métal and false half métal

Some literature: https://arxiv.org/pdf/1210.7738.pdf On Monday 2017-08-14 10:51, SEMEH NOUI wrote: Date: Mon, 14 Aug 2017 10:51:55 From: SEMEH NOUI Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject:

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

HF Thank you Dr.Víctor Luaña and Dr  Karel Vyborny My problem is that I found two results that give different electronic behavior  Depending on Dr. Fabien Tran response, HF overestimate the gap. And I think GW, GGA+U and mBJ potential are better adapt to estimate the gap and I think their results

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

HF is absolutely not reliable for band gap, since it is well known to overestimate it by a large amount. On Monday 2017-08-07 01:32, Wien2k User wrote: Date: Mon, 7 Aug 2017 01:32:04 From: Wien2k User Reply-To: A Mailing list for WIEN2k users

Re: [Wien] Error in Parallel HF

It's difficult to help you without more information. Did you execute init_hf_lapw? Did you increase EMAX in case.in1 to a larger value? What is error message on your screen when the calculation stops? FT On Wednesday 2017-08-02 11:14, AL RAHAL AL ORABI, Rabih wrote: Date: Wed, 2 Aug 2017

Re: [Wien] Limit of RmtKmax

Hi, That's a bit strange. Can you send the struct file. Which version of WIEN2k do you use? FT On Wednesday 2017-07-26 18:47, Arena Konta wrote: Date: Wed, 26 Jul 2017 18:47:55 From: Arena Konta Reply-To: A Mailing list for WIEN2k users

Re: [Wien] experimental vs relaxed parameters using wien2k

Hi, If you are not interested in structural properties because this is not the topic of the paper you want to write, then just use the available experimental structure for band structure, optics, etc. When no experimental structure is available, then you have no choice but the problem is to

Re: [Wien] PBE vs mBJ

Hi, mBJ was made to be good for band gaps only, such that there is no reason to expect better results than PBE for other properties like EFG. So, in a publication this would justify to consider the EFG from PBE instead of mBJ. FT On Friday 2017-07-21 16:45, Marcelo Barbosa wrote: Date: Fri,

Re: [Wien] Correct band indexing in Wien2k?

Hi, There are probably bugs in your code. In addition, in some cases the norm is very different from 1. Without knowing how you are calculating the norm it's not possible to say more. FT On Tuesday 2017-07-18 19:21, Dara Goldar wrote: Date: Tue, 18 Jul 2017 19:21:58 From: Dara Goldar

Re: [Wien] A confirmation is needed about mbj+so

fatima DFT <fatimad...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] A confirmation is needed about mbj+so Thank you Sir Dr. Tran for reply, I still have som

Re: [Wien] A confirmation is needed about mbj+so

I just finished some calculation with PBE/PBE+SO/mBJ+SO. I know that with mBJ we can not do force optimization. I know how to do force optimization with -SO Forces with SO are not available in WIEN2k. Thus, optimization (min) and SO can be used together only if SO is switched off on the atoms

Re: [Wien] Comparison of total energy from mBJ calculations

mBJ is only a potential and not an energy functional. By default, this is LDA which is used for the energy. LDA is not the most accurate functional for total energy, but you can use another functional for the energy (still keeping mBJ for exchange potential and LDA for correlation potential). On

Re: [Wien] A quiry on TBmBJ+EECE calculations.

Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] A quiry on TBmBJ+EECE calculations. Dear Tran, Is Au-mBJ-eecee.r2v empty? No it is not empty. Did you initialized the calculation with init_mbj_lapw? Yes I did using init_mbj_lapw from the Util menu.

Re: [Wien] A quiry on TBmBJ+EECE calculations.

Is Au-mBJ-eecee.r2v empty? Did you initialized the calculation with init_mbj_lapw? On Sunday 2017-07-02 09:58, Osama Yassin wrote: Date: Sun, 2 Jul 2017 09:58:41 From: Osama Yassin Reply-To: A Mailing list for WIEN2k users To: A

Re: [Wien] Problem Regarding SLATER Calculations

The Slater potential is not calculated because the HF module is not executed. This is probably because of Unmatched " which I don't yet understand where it comes from. A few questions: Which solid are you considering? What is exactly the command that you used to start the calculation? What is the

Re: [Wien] Problem Regarding SLATER Calculations

Execute again run_vnonloc_lapw and redirect the output in STDOUT: run_vnonloc_lapw -ec 0.0001 -cc 0.0001 -NI -p > & STDOUT & Then, show us STDOUT. On Wednesday 2017-06-28 19:25, apa...@iitk.ac.in wrote: Date: Wed, 28 Jun 2017 19:25:48 From: apa...@iitk.ac.in Reply-To: A Mailing list for

Re: [Wien] Problem Regarding SLATER Calculations

Not this. If your calculation with run_vnonloc_lapw ran properly, then the following scf files should have been created: case_SLATER_updated_1.scf case_SLATER_fixed_1.scf case_SLATER_updated_2.scf case_SLATER_fixed_2.scf case_SLATER_updated_3.scf case_SLATER_fixed_3.scf etc. Are there such

Re: [Wien] Problem Regarding SLATER Calculations

Once again: run_vnonloc_lapw runs several calculations (one after each other) such that several scf files should be present in the directory. Half of these scf files were renamed with "fixed" and the others with "updated". Do you have several scf files in your directory? On Tuesday 2017-06-27

Re: [Wien] Problem Regarding SLATER Calculations

The script run_vnonloc_lapw runs a series of calculations. Did you extract the value of the band gap from the last scf file that was created? On Tuesday 2017-06-27 11:30, apa...@iitk.ac.in wrote: Date: Tue, 27 Jun 2017 11:30:14 From: apa...@iitk.ac.in Reply-To: A Mailing list for WIEN2k users

Re: [Wien] Problem Regarding SLATER Calculations

Hi, Can you show the 1st line of your case.in0. FT On Tuesday 2017-06-27 11:11, apa...@iitk.ac.in wrote: Date: Tue, 27 Jun 2017 11:11:48 From: apa...@iitk.ac.in Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien]

Re: [Wien] OPTIC-HFSOC

t for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] OPTIC-HFSOC Dear Tran and Wien2k users In a previous post F. Tarn have given a procedure on how to run soc on top on hf calculations as explained in the following link. http://zeus.theochem.tuwien.ac.at/pipermail/wien/

Re: [Wien] Hybrid funtional

LDA+U, onsite hybrid, and full hybrid are all supposed to be better than normal LDA/GGA for correlated systems. It would not really make sense to mix them together. On Sunday 2017-06-11 04:33, karima Physique wrote: Date: Sun, 11 Jun 2017 04:33:38 From: karima Physique

Re: [Wien] LDA+U approach

Hi, The method used in Dudarev's paper is the rotationally invariant version of 1993 Anisimov's method. It corresponds to nsic=1 in case.inorb. FT On Saturday 2017-06-10 07:29, Bramhachari Khamari wrote: Date: Sat, 10 Jun 2017 07:29:07 From: Bramhachari Khamari

Re: [Wien] Terminal strange output when running at different nodes

This is the same with our local cluster here in Vienna. One of the nodes gives the same large output. This is probably due to some Linux setting (maybe the Linux version) which is not the same on all nodes. Anyway, this is not a problem since this does not affect the results of the calculation.

Re: [Wien] kpoint optimization

A NxNxN mesh in WIEN2k is maybe not exactly the same as a NxNxN mesh in QE. On Monday 2017-05-22 21:47, fatima DFT wrote: Date: Mon, 22 May 2017 21:47:41 From: fatima DFT Reply-To: A Mailing list for WIEN2k users To: A Mailing list for

Re: [Wien] kpoint optimization

Yes if the QE and WIEN2k k-meshes are exactly the same. They may differ because of an applied shift for instance. This may be more difficult for metals because of the different treatment close to the Fermi energy (smearing vs. Tetrahedron), but maybe this is not that crucial. On Monday

Re: [Wien] XC-functional Option 15 in version 16

I have just tested that for diamond and I got the same band gap with versions 13 and 16 of WIEN2k. Can you grep for :POT and :GAP in both case.scf: grepline :POT "case.scf" 1 grepline :GAP "case.scf" 1 FT On Sunday 2017-05-21 13:14, afiq radzwan wrote: Date: Sun, 21 May 2017 13:14:40 From:

Re: [Wien] Restarting HF with SO

Hi, Try eventually that: -save the calculation (save_lapw some_name) and rename GaPwurtHSE-DielSO-1.vectorhf_old as some_name.vectorhf -create a new fresh directory where you copy the files some_name.* -restore the calculation (restore -f some_name) -restart the calculation But I'm afraid that

Re: [Wien] LB94

I can reproduce approximately your value. I suppose that the results in this paper are not accurate since they use the tight-binding-LMTO-ASA method. Note that you quote the value from vLB94 and not LB94. If you want to use vLB94, you need to replace beta=0.05d0 by their value in this file

Re: [Wien] hybrids + vdW

Hi, In WIEN2k the forces are implemented for LDA/GGA and LDA/GGA+D3, but not for MGGA and hybrid. So, no relaxation of atomic positions with MGGA and hybrid. mBJ is not a functional derivative such that it is theoretically impossible to define forces which have a physical meaning. If the only

Re: [Wien] problem-with-non-local-potentials

That's strange. Before executing run_vnonloc_lapw, maybe it help to convert case.inhf from DOS to UNIX with the command dos2unix case.inhf Do it help? Not related: The use of a reduced k-mesh is not active with the Slater/KLI potentials. Furthermore, for the particular case of Ar, a 3x3x3

Re: [Wien] mBj with PBESOL

           From: Dr. K. C. Bhamu <kcbham...@gmail.com>            Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>            To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>            Subject: R

Re: [Wien] mBj with PBESOL

g list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] mBj with PBESOL Hello Tran,I want to compute a series of calculations. I know for optical or thermoelectri

Re: [Wien] mBj with PBESOL

Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] mBj with PBESOL Hello Tran,I want to compute a series of calculations. I know for optical or thermoelectrical properties mBJ with LDA or PBE is good choice but for a better discription of inter-atomic bonding PBEsol

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