From yanjiaxu at gmail.com Sun May 4 14:48:48 2014 From: yanjiaxu at gmail.com (jiaxu yan) Date: Sun, 4 May 2014 20:48:48 +0800 Subject: [Wannier] error using WIEN2WANNIER Message-ID: Hi all After installing WIEN2WANNIER, I met some error when writing input files by using *write_inwf* : *./WIEN2k/write_inwf Traceback (most recent call last): File "./WIEN2k/write_inwf", line 23, in import argparseImportError: No module named argparse* Anyone know about it? Seems related to Python.. Wayne, Yan Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University, Singapore yanjiaxu at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Sun May 4 17:00:34 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Sun, 4 May 2014 15:00:34 +0000 Subject: [Wannier] error using WIEN2WANNIER In-Reply-To: References: Message-ID: Dear Yan Wayne, to get support on the WIEN2WANNIER interface, you should contact directly the Wien2k developers, who wrote the interface. Anyway, in this case, as you guessed the error comes from a python script: the argparse module has been introduced in python only since v. 2.7, so probably you have an older version of python installed on your computer. I guess that upgrading your python distribution might solve the problem you report. Best, Giovanni Pizzi -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 4 May 2014, at 14:48, jiaxu yan wrote: Hi all After installing WIEN2WANNIER, I met some error when writing input files by using write_inwf : ./WIEN2k/write_inwf Traceback (most recent call last): File "./WIEN2k/write_inwf", line 23, in import argparse ImportError: No module named argparse Anyone know about it? Seems related to Python.. Wayne, Yan Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University, Singapore yanjiaxu at gmail.com _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://www.democritos.it/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From yanjiaxu at gmail.com Tue May 6 08:50:27 2014 From: yanjiaxu at gmail.com (jiaxu yan) Date: Tue, 6 May 2014 14:50:27 +0800 Subject: [Wannier] Error when using wannier_ham.x for graphene In-Reply-To: References: Message-ID: Hi all Sorry to bother you again. Still the same problem: How to get the k-space H(k) in Wannier functions basis instead of the real space Hamiltonian H(R) given in case_hr.dat? After scf and nscf calculations, I want to obtain the model Hamiltonian using wannier_ham.x for graphene. I have tried different version of pwscf and different potential...But it always failed and one error always occurs: * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine wannier_proj (1): wrong orthogonalization on k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* * stopping ... * I am struggling and need help.... Anyone can help me fixing this problem? All related files are attached. Wayne, Yan Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University, Singapore -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.scf Type: application/octet-stream Size: 836 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.nscf Type: application/octet-stream Size: 990 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.in Type: application/octet-stream Size: 368 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.out Type: application/octet-stream Size: 3138 bytes Desc: not available URL: From giovanni.pizzi at epfl.ch Tue May 6 09:55:00 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Tue, 06 May 2014 09:55:00 +0200 Subject: [Wannier] Error when using wannier_ham.x for graphene In-Reply-To: References: Message-ID: <53689554.5050303@epfl.ch> Dear Yan Wayne, wannier_ham.x is not part of Wannier90, but of Quantum ESPRESSO, so I think that you cannot get any help in this forum regarding the error you report. On the other hand, to get H(k) with Wannier90: I do not recall a specific flag to print the interpolated H(k) [please correct me if I am wrong]; however, H(k) is calculated every time one asks, e.g., for a band structure (but typically it is immediately diagonalized and only the eigenvalues are printed). If you want to obtain H(k), the easiest way that I can think of at the moment is: - calculate the Wannier functions using Wannier90. - Once you obtain the Wannier functions, do the usual checks to verify that you got the correct functions (real WF, good band structure interpolation) - then, I suggest you to give a look at the geninterp module, contained in the new postw90.x executable of Wannier90 v. 2.0 (see documentation http://www.wannier.org/doc/user_guide.pdf at pages 125-126). The module calculates the bands (and possibly band derivatives) on any list of kpoints specified in input. I suggest that you first check that you get the correct bands; then, to get H(k), you need to slightly modify the source code (postw90/geninterp.F90) to print H(k). The lines to look at are around lines 222-223, call fourier_R_to_k(kpt,HH_R,HH,0) call utility_diagonalize(HH,num_wann,localeig(:,i),UU) where the first line calculates the H(k) at the given kpoint kpt, and stores it in HH. The next line diagonalizes it. What you should do is to print HH in between (just be careful because the logic around those two lines is a little bit complicated due to the need to parallelize the routine). Best, Giovanni Pizzi On 05/06/2014 08:50 AM, jiaxu yan wrote: > Hi all > Sorry to bother you again. Still the same problem: How to get the > k-space H(k) in Wannier functions basis > instead of the real space Hamiltonian H(R) given in case_hr.dat? After > scf and nscf calculations, I want to obtain the model Hamiltonian > using wannier_ham.x for graphene. I have tried different version of > pwscf and different potential...But it always failed and one error > always occurs: > * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine wannier_proj (1): > wrong orthogonalization on k-point > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* > * stopping ... > * > ** > I am struggling and need help.... Anyone can help me fixing this > problem? All related files are attached. > Wayne, Yan > Division of Physics and Applied Physics > School of Physical and Mathematical Sciences > Nanyang Technological University, Singapore > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From cerentayran at gmail.com Tue May 6 10:07:21 2014 From: cerentayran at gmail.com (Ceren Tayran) Date: Tue, 6 May 2014 11:07:21 +0300 Subject: [Wannier] Vasp-Wannier Function Message-ID: I am a VASP user and I tried to solve quantum transport with Wannier function. I get the .win file from VASP. I write keywords to the .win file. After, I use wannier90.x wannier90 and it is not produce -qc.dat. the system give error. ?MKL ERROR : Parameter 4 was incorrect on entry to ZGESV tran_transfer: problem in ZGESV 1 Error: examine the output/error file for details? Could you please help me? Thanks for your advice. Ceren. -------------- next part -------------- An HTML attachment was scrubbed... URL: From yanjiaxu at gmail.com Tue May 6 10:29:33 2014 From: yanjiaxu at gmail.com (jiaxu yan) Date: Tue, 6 May 2014 16:29:33 +0800 Subject: [Wannier] Error when using wannier_ham.x for graphene In-Reply-To: References: Message-ID: Hi all Sorry to bother you again. Still the same problem: How to get the k-space H(k) in Wannier functions basis instead of the real space Hamiltonian H(R) given in case_hr.dat? After scf and nscf calculations, I want to obtain the model Hamiltonian using wannier_ham.x for graphene. I have tried different version of pwscf and different potential...But it always failed and one error always occurs: * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine wannier_proj (1): wrong orthogonalization on k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* * stopping ... * I am struggling and need help.... Anyone can help me fixing this problem? All related files are attached. Wayne, Yan Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University, Singapore -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.scf Type: application/octet-stream Size: 836 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.nscf Type: application/octet-stream Size: 990 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.in Type: application/octet-stream Size: 368 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.out Type: application/octet-stream Size: 3138 bytes Desc: not available URL: From yanjiaxu at gmail.com Tue May 6 10:40:38 2014 From: yanjiaxu at gmail.com (jiaxu yan) Date: Tue, 6 May 2014 16:40:38 +0800 Subject: [Wannier] Error when using wannier_ham.x for graphene In-Reply-To: References: Message-ID: Hi Giovanni Pizzi pls ingnore the repeated email. Thanks for your suggestions. I will try later. * Wayne, Yan** Division of Physics and Applied Physics* * School of Physical and Mathematical Sciences* * Nanyang Technological University, Singapore* 2014-05-06 16:29 GMT+08:00 jiaxu yan : > Hi all > > Sorry to bother you again. Still the same problem: How to get the k-space > H(k) in Wannier functions basis > instead of the real space Hamiltonian H(R) given in case_hr.dat? After scf > and nscf calculations, I want to obtain the model Hamiltonian using > wannier_ham.x for graphene. I have tried different version of pwscf and > different potential...But it always failed and one error always occurs: > > > > > * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine wannier_proj (1): wrong orthogonalization on > k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* > > * stopping ... * > > I am struggling and need help.... Anyone can help me fixing this problem? > All related files are attached. > > > Wayne, Yan > Division of Physics and Applied Physics > School of Physical and Mathematical Sciences > Nanyang Technological University, Singapore > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Tue May 6 11:08:53 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Tue, 06 May 2014 11:08:53 +0200 Subject: [Wannier] Vasp-Wannier Function In-Reply-To: References: Message-ID: <5368A6A5.8050601@epfl.ch> Dear Ceren, it is hard to give an answer without the input files. I see two possible reasons: 1. compilation/linking issues: if you have another machine, maybe try to see if the same problem happens also there? 2. wrong input file parameters. Indeed, it is easy to find where the error is generated: /$ grep -n "tran_transfer: problem in ZGESV 1" src/*.F90/ *src/transport.F90:1025*: call io_error('tran_transfer: problem in ZGESV 1') and if you look at line 1025 of that file, you see that the 4th parameter of ZGESV (a few lines above) is nxx, which is the last parameter of the tran_transfer function. The tran_transfer is called here: /$ grep -i -n "call tran_transfer" src/*.F90/ src/transport.F90:557: call tran_transfer(tot,tott,hB0,hB1,e_scan_cmp,*tran_num_bb*) src/transport.F90:794: call tran_transfer(totL,tottL,hL0,hL1,e_scan_cmp,*tran_num_ll*) src/transport.F90:809: call tran_transfer(totR,tottR,hR0,hR1,e_scan_cmp,*tran_num_rr*) and as you see the last parameter is tran_num_bb or tran_num_ll or tran_num_rr: therefore I would suggest to check that these are not zero or negative in your case. Best, Giovanni Pizzi On 05/06/2014 10:07 AM, Ceren Tayran wrote: > > I am a VASP user and I tried to solve quantum transport with Wannier > function. I get the .win file from VASP. I write keywords to the .win > file. After, I use wannier90.x wannier90 and it is not produce > -qc.dat.the system give error. > > "MKL ERROR : Parameter 4 was incorrect on entry to ZGESV > > tran_transfer: problem in ZGESV 1 > > Error: examine the output/error file for details" > > Could you please help me? > > Thanks for your advice. > > Ceren. > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From cerentayran at gmail.com Tue May 6 16:02:59 2014 From: cerentayran at gmail.com (Ceren Tayran) Date: Tue, 6 May 2014 17:02:59 +0300 Subject: [Wannier] Vasp-Wannier Function In-Reply-To: <5368A6A5.8050601@epfl.ch> References: <5368A6A5.8050601@epfl.ch> Message-ID: Thank you for your helps. I attach my input files. "MKL ERROR : Parameter 4 was incorrect on entry to ZGESV tran_transfer: problem in ZGESV 1 Error: examine the output/error file for details" 2014-05-06 12:08 GMT+03:00 Giovanni Pizzi : > Dear Ceren, > it is hard to give an answer without the input files. > > I see two possible reasons: > > 1. compilation/linking issues: if you have another machine, maybe try to > see if the same problem happens also there? > > 2. wrong input file parameters. Indeed, it is easy to find where the error > is generated: > > *$ grep -n "tran_transfer: problem in ZGESV 1" src/*.F90* > *src/transport.F90:1025*: call io_error('tran_transfer: problem in > ZGESV 1') > > and if you look at line 1025 of that file, you see that the 4th parameter > of ZGESV (a few lines above) is nxx, which is the last parameter of the > tran_transfer function. The tran_transfer is called here: > > *$ grep -i -n "call tran_transfer" src/*.F90* > src/transport.F90:557: call > tran_transfer(tot,tott,hB0,hB1,e_scan_cmp,*tran_num_bb*) > src/transport.F90:794: call > tran_transfer(totL,tottL,hL0,hL1,e_scan_cmp,*tran_num_ll*) > src/transport.F90:809: call > tran_transfer(totR,tottR,hR0,hR1,e_scan_cmp,*tran_num_rr*) > > and as you see the last parameter is tran_num_bb or tran_num_ll or > tran_num_rr: therefore I would suggest to check that these are not zero or > negative in your case. > > Best, > Giovanni Pizzi > > > > On 05/06/2014 10:07 AM, Ceren Tayran wrote: > > I am a VASP user and I tried to solve quantum transport with Wannier > function. I get the .win file from VASP. I write keywords to the .win > file. After, I use wannier90.x wannier90 and it is not produce -qc.dat. the > system give error. > > ?MKL ERROR : Parameter 4 was incorrect on entry to ZGESV > > tran_transfer: problem in ZGESV 1 > > Error: examine the output/error file for details? > > Could you please help me? > > Thanks for your advice. > > Ceren. > > > _______________________________________________ > Wannier mailing listWannier at quantum-espresso.orghttp://www.democritos.it/mailman/listinfo/wannier > > > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 340 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone: +41 21 69 31124 > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier90.win Type: application/octet-stream Size: 1825 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: POSCAR Type: application/octet-stream Size: 1137 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: KPOINTS Type: application/octet-stream Size: 26 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: INCAR Type: application/octet-stream Size: 149 bytes Desc: not available URL: From giovanni.pizzi at epfl.ch Tue May 6 16:34:27 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Tue, 06 May 2014 16:34:27 +0200 Subject: [Wannier] Vasp-Wannier Function In-Reply-To: References: <5368A6A5.8050601@epfl.ch> Message-ID: <5368F2F3.9050302@epfl.ch> Dear Ceren, as the error message says: *Error: examine the output/error file for details* Did you check the output file? Are your Wannier functions converged? What does the Transport module prints on output? If the Wannier functions are unconverged, the (automatically calculated) value for tran_num_bb will be wrong, possibly causing your error. From your output, it seems that you are trying to reproduce example13 of Wannier90, but you have a different number of Wannier functions, and you do not provide initial projections (and you do not have disentanglement), so I would guess that you may not have found the proper WFs. Moreover, if the pseudopotentials that VASP uses are different from the one provided in Wannier90 for Quantum ESPRESSO, remember that most probably you will also have to adapt the energies. Best, Giovanni On 05/06/2014 04:02 PM, Ceren Tayran wrote: > Thank you for your helps. > > I attach my input files. > > "MKL ERROR : Parameter 4 was incorrect on entry to ZGESV > tran_transfer: problem in ZGESV 1 > Error: examine the output/error file for details" > > > 2014-05-06 12:08 GMT+03:00 Giovanni Pizzi >: > > Dear Ceren, > it is hard to give an answer without the input files. > > I see two possible reasons: > > 1. compilation/linking issues: if you have another machine, maybe > try to see if the same problem happens also there? > > 2. wrong input file parameters. Indeed, it is easy to find where > the error is generated: > > /$ grep -n "tran_transfer: problem in ZGESV 1" src/*.F90/ > *src/transport.F90:1025*: call io_error('tran_transfer: > problem in ZGESV 1') > > and if you look at line 1025 of that file, you see that the 4th > parameter of ZGESV (a few lines above) is nxx, which is the last > parameter of the tran_transfer function. The tran_transfer is > called here: > > /$ grep -i -n "call tran_transfer" src/*.F90/ > src/transport.F90:557: call > tran_transfer(tot,tott,hB0,hB1,e_scan_cmp,*tran_num_bb*) > src/transport.F90:794: call > tran_transfer(totL,tottL,hL0,hL1,e_scan_cmp,*tran_num_ll*) > src/transport.F90:809: call > tran_transfer(totR,tottR,hR0,hR1,e_scan_cmp,*tran_num_rr*) > > and as you see the last parameter is tran_num_bb or tran_num_ll or > tran_num_rr: therefore I would suggest to check that these are not > zero or negative in your case. > > Best, > Giovanni Pizzi > > > > On 05/06/2014 10:07 AM, Ceren Tayran wrote: >> >> I am a VASP user and I tried to solve quantum transport with >> Wannier function. I get the .win file from VASP. I write keywords >> to the .win file. After, I use wannier90.x wannier90 and it is >> not produce -qc.dat.the system give error. >> >> "MKL ERROR : Parameter 4 was incorrect on entry to ZGESV >> >> tran_transfer: problem in ZGESV 1 >> >> Error: examine the output/error file for details" >> >> Could you please help me? >> >> Thanks for your advice. >> >> Ceren. >> >> >> >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://www.democritos.it/mailman/listinfo/wannier > > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 340 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone:+41 21 69 31124 > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From hichembhd at gmail.com Fri May 9 16:48:44 2014 From: hichembhd at gmail.com (Hichem Ben Hamed) Date: Fri, 9 May 2014 16:48:44 +0200 Subject: [Wannier] postw90-2.0.0 on top of wannier90-1.2 Message-ID: Dear All is it possible to run postw90 from the last version on top of results obtained by Abinit which uses the version 1.2. Itried that but I found the following error : Running in serial (with serial executable) Found a mismatch in wannier90.eig Wanted band : 16 found band : 1 Wanted kpoint: 1 found kpoint: 2 A common cause of this error is using the wrong number of bands. Check your input files. If your pseudopotentials have shallow core states remember to account for these electrons. Exiting....... param_read: mismatch in wannier90.eig Kind regards. -- ______________________________________ BENHAMED HICHEM -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Sun May 11 21:52:53 2014 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sun, 11 May 2014 19:52:53 +0000 Subject: [Wannier] postw90-2.0.0 on top of wannier90-1.2 In-Reply-To: References: Message-ID: <2DFE472E-1368-44A0-A8F1-0BB69ECDF0E7@materials.ox.ac.uk> On 9 May 2014, at 15:48, Hichem Ben Hamed wrote: > Dear All > > > is it possible to run postw90 from the last version on top of results obtained by Abinit which uses the version 1.2. It isn?t. I can?t precisely remember why, but running postf90.x after an older version of wannier90.x won?t work. We assume you are running the same release of both wannier90 and postw90. I don?t use abinit, so you might have to help me with this - why does abinit use Wannier90 1.2? Is it because it is running wannier90 in library mode? If so can you not get it to write out the *.eig *.mmn *.amn files and run wannier90 v2.0 in stand-alone mode using those files? The format of the basic input files (i.e. *.eig *.mmn *.amn) have not changed since the 1st release. Two caveats: If you are running with spinors then there might be a compatibility issue with the nnkp file wannier90 generates. If that is the issue I should talk to the abinit developers to sort that out. If you want to use any of the berry phase or spin properties in postw90 then you will need abinit to create some extra files. I don?t know if these have been coded up for abinit - again something to check with the developers. Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ SMARTER4 conference 1-4 September 2014 http://www.ccpnc.ac.uk/smarter4 From hichembhd at gmail.com Mon May 12 09:29:09 2014 From: hichembhd at gmail.com (Hichem Ben Hamed) Date: Mon, 12 May 2014 09:29:09 +0200 Subject: [Wannier] Wannier Digest, Vol 76, Issue 6 In-Reply-To: References: Message-ID: Dear Jonathan abinit is running wannier90 as alibrary, so it has an interface to v1.2 of wannier90. By the way, I successfully got the DOS by using v.2 on the top of calculations made within v1.2 only if the keyword EXCLUDE_BANDS is not avowed in *win file, the number of band equal to those of wannier. Hichem On Mon, May 12, 2014 at 7:35 AM, wrote: > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. Re: postw90-2.0.0 on top of wannier90-1.2 (Jonathan Yates) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 11 May 2014 19:52:53 +0000 > From: Jonathan Yates > Subject: Re: [Wannier] postw90-2.0.0 on top of wannier90-1.2 > To: "" > Message-ID: <2DFE472E-1368-44A0-A8F1-0BB69ECDF0E7 at materials.ox.ac.uk> > Content-Type: text/plain; charset="Windows-1252" > > > On 9 May 2014, at 15:48, Hichem Ben Hamed wrote: > > > Dear All > > > > > > is it possible to run postw90 from the last version on top of results > obtained by Abinit which uses the version 1.2. > > It isn?t. I can?t precisely remember why, but running postf90.x after an > older version of wannier90.x won?t work. We assume you are running the same > release of both wannier90 and postw90. > > I don?t use abinit, so you might have to help me with this - why does > abinit use Wannier90 1.2? Is it because it is running wannier90 in library > mode? If so can you not get it to write out the *.eig *.mmn *.amn files and > run wannier90 v2.0 in stand-alone mode using those files? The format of the > basic input files (i.e. *.eig *.mmn *.amn) have not changed since the 1st > release. > > Two caveats: > If you are running with spinors then there might be a compatibility > issue with the nnkp file wannier90 generates. If that is the issue I should > talk to the abinit developers to sort that out. > If you want to use any of the berry phase or spin properties in postw90 > then you will need abinit to create some extra files. I don?t know if these > have been coded up for abinit - again something to check with the > developers. > > Jonathan > > > > > > -- > Department of Materials, University of Oxford, Parks Road, Oxford, OX1 > 3PH, UK > tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ > > SMARTER4 conference 1-4 September 2014 http://www.ccpnc.ac.uk/smarter4 > > > > ------------------------------ > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > End of Wannier Digest, Vol 76, Issue 6 > ************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: From jvnanoman at gmail.com Tue May 13 11:15:43 2014 From: jvnanoman at gmail.com (jv sharma) Date: Tue, 13 May 2014 14:45:43 +0530 Subject: [Wannier] Problem during installation Message-ID: Dear Users/ Experts, I am trying to install Wannier on Ubuntu 12.04 lts. I am very new to Ubuntu and Wannier. I have attached here the error(s) I got during the installation. I shall be grateful, if someone could help me how to come out of this and complete the installation. Many thanks. Best regards, JV Sharma, India. -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Wannier.odt Type: application/vnd.oasis.opendocument.text Size: 14038 bytes Desc: not available URL: From jonathan.yates at materials.ox.ac.uk Tue May 13 11:31:11 2014 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Tue, 13 May 2014 09:31:11 +0000 Subject: [Wannier] Problem during installation In-Reply-To: References: Message-ID: <5918518C-C417-49F7-B8F7-3832539AA6B8@materials.ox.ac.uk> On 13 May 2014, at 10:15, jv sharma wrote: > Dear Users/ Experts, > > I am trying to install Wannier on Ubuntu 12.04 lts. > I am very new to Ubuntu and Wannier. > > I have attached here the error(s) I got during the installation. > I shall be grateful, if someone could help me how to come out of this and complete the installation. jv at jv-desktop:~/wannier90-2.0.0$ cp ./config/make.sys.ifort ./make.sys jv at jv-desktop:~/wannier90-2.0.0$ make ifort -O2 -c ../constants.F90 make[1]: ifort: Command not found You?ve told wannier90 that your fortran compiler is called ifort (i.e. the intel fortran compiler). However, the ifort command is not on your path. So either: You do want to use ifort - in which case make sure the paths are set up correctly (if you don?t know what I mean by this - ask your local computing support) You don?t have ifort - in which case use gfortran as the compiler. Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ SMARTER4 conference 1-4 September 2014 http://www.ccpnc.ac.uk/smarter4 From jvnanoman at gmail.com Wed May 14 09:07:27 2014 From: jvnanoman at gmail.com (jv sharma) Date: Wed, 14 May 2014 12:37:27 +0530 Subject: [Wannier] Problem during installation Message-ID: Many thanks dear Prof. Jonathan for the reply. It's now done, after compiling with gfortran. On Wed, May 14, 2014 at 11:05 AM, wrote: > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. Problem during installation (jv sharma) > 2. Re: Problem during installation (Jonathan Yates) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 13 May 2014 14:45:43 +0530 > From: jv sharma > Subject: [Wannier] Problem during installation > To: wannier at quantum-espresso.org > Message-ID: > Q at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Users/ Experts, > > I am trying to install Wannier on Ubuntu 12.04 lts. > I am very new to Ubuntu and Wannier. > > I have attached here the error(s) I got during the installation. > I shall be grateful, if someone could help me how to come out of this and > complete the installation. > Many thanks. > > Best regards, > JV Sharma, India. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/wannier/attachments/20140513/667ca3ad/attachment.html > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: Wannier.odt > Type: application/vnd.oasis.opendocument.text > Size: 14038 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/wannier/attachments/20140513/667ca3ad/attachment-0001.odt > > ------------------------------ > > Message: 2 > Date: Tue, 13 May 2014 09:31:11 +0000 > From: Jonathan Yates > Subject: Re: [Wannier] Problem during installation > To: "" > Message-ID: <5918518C-C417-49F7-B8F7-3832539AA6B8 at materials.ox.ac.uk> > Content-Type: text/plain; charset="Windows-1252" > > > On 13 May 2014, at 10:15, jv sharma wrote: > > > Dear Users/ Experts, > > > > I am trying to install Wannier on Ubuntu 12.04 lts. > > I am very new to Ubuntu and Wannier. > > > > I have attached here the error(s) I got during the installation. > > I shall be grateful, if someone could help me how to come out of this > and complete the installation. > > jv at jv-desktop:~/wannier90-2.0.0$ cp ./config/make.sys.ifort ./make.sys > jv at jv-desktop:~/wannier90-2.0.0$ make > ifort -O2 -c ../constants.F90 > make[1]: ifort: Command not found > > You?ve told wannier90 that your fortran compiler is called ifort (i.e. the > intel fortran compiler). However, the ifort command is not on your path. > > So either: > You do want to use ifort - in which case make sure the paths are set up > correctly (if you don?t know what I mean by this - ask your local computing > support) > You don?t have ifort - in which case use gfortran as the compiler. > > Jonathan > > > > > -- > Department of Materials, University of Oxford, Parks Road, Oxford, OX1 > 3PH, UK > tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ > > SMARTER4 conference 1-4 September 2014 http://www.ccpnc.ac.uk/smarter4 > > > > ------------------------------ > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > End of Wannier Digest, Vol 76, Issue 8 > ************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: From lchen49 at UR.Rochester.edu Wed May 14 17:36:00 2014 From: lchen49 at UR.Rochester.edu (Chen, Liping) Date: Wed, 14 May 2014 15:36:00 +0000 Subject: [Wannier] target at one or several bands just below fermi level Message-ID: <1400081760347.31792@UR.Rochester.edu> Dear wannier users, I'm investigating alpha-SiO2 with wannier90. For alpha-SiO2 ( with 3 Si and 6 O in the unit cell), there are three sets of bands (with 6, 6 and 12 bands) below fermi level. While the first set with 6 bands is composed of O s orbitals, the second and third sets with 6 and 12 bands are composed of O p orbitals. When I target at the later 18 bands with the projection of O:p, I can get MLWF quite well. But now I only want to target at one or several bands just below the fermi level, is it possible to do that (since all the 18 bands seem to have the same composition)? I have tried different projections, all of them fails. Is there anyone who can give me some hints? Thanks! Liping Chen Department of Chemistry University of Rochester -------------- next part -------------- An HTML attachment was scrubbed... URL: From jinluocheng.phys at gmail.com Wed May 14 17:40:40 2014 From: jinluocheng.phys at gmail.com (JinLuo Cheng) Date: Wed, 14 May 2014 17:40:40 +0200 Subject: [Wannier] target at one or several bands just below fermi level In-Reply-To: <1400081760347.31792@UR.Rochester.edu> References: <1400081760347.31792@UR.Rochester.edu> Message-ID: <53738E78.3000701@gmail.com> Hi Liping, Can you give more details? It's hard to tell whether the problem is from the projection or from the band selection. Best, JinLuo Cheng On 2014?05?14? 17:36, Chen, Liping wrote: > Dear wannier users, > > I'm investigating alpha-SiO2 with wannier90. For alpha-SiO2 ( with 3 > Si and 6 O in the unit cell), there are three sets of bands (with 6, 6 > and 12 bands) below fermi level. While the first set with 6 bands is > composed of O s orbitals, the second and third sets with 6 and 12 > bands are composed of O p orbitals. When I target at the later 18 > bands with the projection of O:p, I can get MLWF quite well. But > now I only want to target at one or several bands just below the fermi > level, is it possible to do that (since all the 18 bands seem to have > the same composition)? I have tried different projections, all of > them fails. Is there anyone who can give me some hints? Thanks! > > Liping Chen > Department of Chemistry > University of Rochester > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- ----------------------------------------------------------- JinLuo Cheng B-Phot, Floor 9, Building F Pleinlaan 2, 1050 Elsene, Belgium Email: jinluocheng.phys at gmail.com, jcheng at b-phot.org ----------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: From brad.barker.berkeley at gmail.com Fri May 30 23:00:20 2014 From: brad.barker.berkeley at gmail.com (Brad Barker) Date: Fri, 30 May 2014 14:00:20 -0700 Subject: [Wannier] Possible bug in postw90/dos.F90 Message-ID: Hello Wannier Mailing Group, I am a new user of Wannier90. I have compiled Wannier90-2.0.0 on the NERSC machine Edison, which uses an Intel compiler. The below happens when I run postw90 to calculate Projected DOS calculations on a subset of Wannier functions. Using the default optimization flag in the make.sys file FCOPTS=-O2 LDOPTS=-O2 postw90 produces the error message forrtl: severe (174): SIGSEGV, segmentation fault occurred and the execution is terminated. Modifying the make.sys file to include more debugging flags FCOPTS=-O2 -g -traceback -check all -fp-stack-check LDOPTS=-O2 -g -traceback -check all -fp-stack-check produces the messages forrtl: warning (402): fort: (1): In call to KMESH_GET_BVECTORS, an array temporary was created for argument #4 forrtl: warning (402): fort: (1): In call to I/O Write routine, an array temporary was created for argument #2 for each processor, and now postw90 executes successfully. I am unsure if the developers and the community are aware of this problem or possible bug fixes in postw90/dos.F90. Thank you, Bradford Barker University of California, Berkeley -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Sat May 31 00:44:06 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Fri, 30 May 2014 22:44:06 +0000 Subject: [Wannier] Possible bug in postw90/dos.F90 In-Reply-To: References: Message-ID: <08FAA6BD-B2ED-4521-B516-1F6F0EE18F45@epfl.ch> Dear Brad, first of all thanks a lot for the report. Unfortunately, is is not easy to understand where the problem lies with the information that you provide. The warning messages should not be harmful (they just mean that some arrays needed to be copied in a temporary location because the array passed to the caller was not contiguous; this can result in a performance loss, but should not generate any problem). Can you identify more specifically where the code crashes, e.g. by looking at the last line printed by the code, or using a debugger as gdb after compiling with the the -g option and then watching at which point of the code the crash occurs? In particular, it would be useful to know if the bug really happens inside the dos subroutines (or even in which of the called subroutines), or outside of them. Moreover, could you also provide the input file, if possible, to understand which part of the code is used and could trigger the problem? Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 30 May 2014, at 23:00, Brad Barker wrote: Hello Wannier Mailing Group, I am a new user of Wannier90. I have compiled Wannier90-2.0.0 on the NERSC machine Edison, which uses an Intel compiler. The below happens when I run postw90 to calculate Projected DOS calculations on a subset of Wannier functions. Using the default optimization flag in the make.sys file FCOPTS=-O2 LDOPTS=-O2 postw90 produces the error message forrtl: severe (174): SIGSEGV, segmentation fault occurred and the execution is terminated. Modifying the make.sys file to include more debugging flags FCOPTS=-O2 -g -traceback -check all -fp-stack-check LDOPTS=-O2 -g -traceback -check all -fp-stack-check produces the messages forrtl: warning (402): fort: (1): In call to KMESH_GET_BVECTORS, an array temporary was created for argument #4 forrtl: warning (402): fort: (1): In call to I/O Write routine, an array temporary was created for argument #2 for each processor, and now postw90 executes successfully. I am unsure if the developers and the community are aware of this problem or possible bug fixes in postw90/dos.F90. Thank you, Bradford Barker University of California, Berkeley _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://www.democritos.it/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: