[Wien] Small agr bug in spag.f

Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu

[Wien] Small agr bug in spag.f

of the if statement. On 9/13/2012 11:37 AM, Zhu, Jianxin wrote: Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From

[Wien] 'symmetry' in 12.1

After I run x patchsymm and rename test.struct_new to test.struct, and then run x symmetry, I get the following x symmetry gamma not equal 90 alpha(3) .gt. 91.0; reset to 90.1 0.002u 0.005s 0:00.02 0.0% 0+0k 0+1io 0pf+0w What does the above info mean? The original (copied/pasted out of

[Wien] siteconfig Wien2k 12.1

Dear Peter and Gavin, There are many lines (I copy/paste them below) in siteconfig_lapw having the similar issue as to vec2old_lapw, for example, lapwdmpara_lapw, opticpara_lapw etc. Should we fix all of them? I don't see the line associated with hfpara_lapw. I did choose n for the shared

[Wien] siteconfig Wien2k 12.1

Dear Peter, What do you mean by set remotecp = to vec2old_lapw ? Are you meaning that we add one line set remotecp = with blank content on right of =? In the hfpara_lapw file, I see ... if ($mpiremote == 1) then set remotemachine = `head -1 .machine$mach[$loop]`

[Wien] reg: dHvA affect

Hi, Are you using the latest version of the code? Jianxin From: Swetarekha Ram swetarekharam at gmail.commailto:swetarekha...@gmail.com Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at List-Post:

[Wien] Questions regarding xspec and optic

$complex2 error_input On 2/11/2013 2:53 PM, Zhu, Jianxin wrote: Hi Gavin, In your step 4, you are using runsp_lapw for a complex calculation. If you look at the script runsp_lapw in 11.1, you should find that it always runs as a normal calculation unless you manually change it so that it runs

[Wien] Questions regarding xspec and optic

. On 2/11/2013 3:39 PM, Zhu, Jianxin wrote: Gavin, I'm quite sure I ran both versions with runsp_lapw with a case.in1c file. Your simple grep does not necessarily indicate version 11.1 does not automatically run complex. Do you want me send you a case with *.in1c so that you can test on your machine

[Wien] cat: .ieds: No such file or directory during initso_lapw

Dear Peter and Wien2k users, During the running of initso_lapw, I notice the following if I hit N (or choose no for all types after hitting c) in response to Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N cat: .ieds: No such file or directory Dr. Gavin Abo pointed out --- This comes

[Wien] cat: .ieds: No such file or directory during initso_lapw

Abo wrote: This concerns the make_inso_lapw script in Wien2k 12.1. The same script file is different in 11.1. On 2/21/2013 12:40 PM, Zhu, Jianxin wrote: Dear Peter and Wien2k users, During the running of initso_lapw, I notice the following if I hit N (or choose no for all types after hitting c

[Wien] Some interesting observation with runsp_lapw -so -orb on Mac OSX

Dear Peter and Wien2k users, I think it is much more fruitful to get help from you. I have always been observing interesting issues with runsp_lapw ?so ?orb (or runsp_c_lapw ?so ?orb) on my Mac OSX machine. If I define the scratch as something like --- [] jxzhu% echo $SCRATCH

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

command behaves differently on the Mac ? As shown above with cat, the slash / is indeed appended automatically. Thanks, Jianxin Am 17.12.2012 06:02, schrieb Zhu, Jianxin: Dear Peter and Wien2k users, I think it is much more fruitful to get help from you. I have always been observing

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

the problem. PS: Is there no other information when lapwso does not write the energyso files ? It should complain that it cannot read the vector files. *error files, *outputso file ??? On 12/17/2012 04:38 PM, Zhu, Jianxin wrote: Peter, -Original Message- From: Peter Blaha pblaha

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

17.12.2012 21:15, schrieb Zhu, Jianxin: Peter, Instead of doing change to the source code, I am asking myself a question. For an original fcc structure in the paramagnetic state, by which I mean there is only one atom in case.struct, can it still be used for the runsp_lapw -so -orb

[Wien] Compilation of SRC_lapw1 and SRC_sumpara

Dear Peter and Wien2k users, When I compile SRC_lapw1, the following warning appears for inilpw.f (line 229). inilpw.f(229): warning #5117: Bad # preprocessor line # if(myid.eq.0 .and. Hinv_open) close(unit=200, status='DELETE') --^ Is this a comment line or really a preprocessor

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

Mac OSX Seems to be some compiler bug. Always possible (and of course of interest for other mac users as well !) Am 20.12.2012 05:42, schrieb Zhu, Jianxin: Dear Peter, I take this discussion off the mailing list. Since the issue is so specific, I am afraid it will offend other users if I post

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.htm l)? If not, I do not see the fftw3 (or fftw2) libraries being used instead in the serial compile settings such as -DFFTW3 in FOPT and -L/opt/local/fftw3/lib/ -lfftw3 in R_LIBS. On 12/20/2012 8:57 AM, Zhu, Jianxin wrote: Dear Peter, I

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

. On 12/20/2012 11:41 AM, Zhu, Jianxin wrote: Gavin, Yes. I am using serial mode for my Mac machines. This is what I have in the siteconfig_lapw procedure --- Recommended options for system linuxif111 are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

what you have done. On Dec 20, 2012 9:35 PM, Zhu, Jianxin jxzhu at lanl.govmailto:jxzhu at lanl.gov wrote: Gavin, I did that and the problem remains. So at the moment, I will stay with by adding a simple writing statement in the lapwso.f file. Thanks, Jianxin From: Gavin Abo gsabo

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

in fortran. Maybe also search the ifort/OSX lists for hints. I suspect a compiler/OS bug which may have no better fix than what you have done. On Dec 20, 2012 9:35 PM, Zhu, Jianxin jxzhu at lanl.govmailto:jxzhu at lanl.gov wrote: Gavin, I did that and the problem remains. So at the moment, I

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

may have no better fix than what you have done. On Dec 20, 2012 9:35 PM, Zhu, Jianxin jxzhu at lanl.govmailto:jxzhu at lanl.gov wrote: Gavin, I did that and the problem remains. So at the moment, I will stay with by adding a simple writing statement in the lapwso.f file. Thanks, Jianxin

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

), and it is then passed automatically (via module orb) into init.f (and remove deffn,errfn in the init call). Yes. It is the cleanest. Best regards, Jianxin Peter Am 22.12.2012 18:51, schrieb Zhu, Jianxin: Peter and All, The change suggested in my previous message has a loop hole. I made a further

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

, schrieb Zhu, Jianxin: Peter and All, The change suggested in my previous message has a loop hole. I made a further correction to init.f (under SRC_lapwso) as follows: ? iorbpot=0 CALL GTFNAM(DEFFN,ERRFN) OPEN (1,FILE=DEFFN,STATUS='OLD',ERR=920) 10 CONTINUE

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

, but not after the DO 10 section. On 12/23/2012 7:38 PM, Zhu, Jianxin wrote: Dear Peter, In my previous message, I sent you the two files with the changes based on what you suggested. For a given case with given values of U and J, runsp_lapw -so -orb converges nicely. Just now, when I changed

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

IF (fname(I:I) .EQ. '.') THEN IF (fname(i+1:i+4) .eq. 'in1c') flcom=.true. goto 11 ENDIF 10 CONTINUE You could put the statement before, but not after the DO 10 section. On 12/23/2012 7:38 PM, Zhu, Jianxin wrote: Dear Peter, In my previous

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

IF (fname(I:I) .EQ. '.') THEN IF (fname(i+1:i+4) .eq. 'in1c') flcom=.true. goto 11 ENDIF 10 CONTINUE You could put the statement before, but not after the DO 10 section. On 12/23/2012 7:38 PM, Zhu, Jianxin wrote: Dear Peter, In my previous

[Wien] Define the direction of magnetization in case.inso for fcc or bcc cubic lattice

Dear Peter, When we prepare for case.inso, there is one line for the direction of magnetization denoted by h, k, l, which have values like 0 0 1. For fcc or bcc cubic lattice, are these values defined with respect to the vectors of primitive cell or the vectors of the conventional unit cell?

Re: [Wien] compilation problems on AIX with xlf90

Hi Oliver, You mentioned in one of your messages, you got other errors. I also got errors with xlf90_r on IBM Power 7 machine. The issue was posted to the mailing list on July 31. I am curious to know whether you have the same type of errors. Thanks, Jianxin From: Oliver Albertini

Re: [Wien] Fixed spin calculations with antiferromagnetic order

= Line 603 If we remove/comment 596, it looks like 602 and 603 will not be used, should we comment/remove them? 12.1 cp $file.in2_fsm $file.in2c = Line 580 On 12/1/2013 11:18 AM, Zhu, Jianxin wrote: There is no such a line in the runfsm_lapw with version up to 12.1. Which version are you

Re: [Wien] Fixed spin calculations with antiferromagnetic order

. No, do not comment line 603 in 13.1 (line 580 in 12.1). It is still used if line 596 in 13.1 is commented. On the other hand, line 603 is no longer used and could be commented, but it likely does not hurt if you keep it. Kind regards. On 12/1/2013 2:13 PM, Zhu, Jianxin wrote: Gavin, Are you

Re: [Wien] Fixed spin calculations with antiferromagnetic order

Are you meaning the line 489? Thanks, Jianxin -Original Message- From: t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Date: Monday, December 2, 2013 3:26 AM To: wien@zeus.theochem.tuwien.ac.at

Re: [Wien] lapw2 help031 missing error

Peter and David, It looks like I didn't encounter the problem either with x lapw2 -so -qtl -p -up/dn or with x lapw2 -p -so -up/dn -fermi x lapwdm -p -so -up unless I did something as I reported yesterday. Cheers, Jianxin On 4/13/14 8:58 AM, Peter Blaha pbl...@theochem.tuwien.ac.at

Re: [Wien] mBJ gap GaAs

...@lanl.gov Email (backup): physjx...@gmail.com URL: http://theory.lanl.gov # On 4/15/14 9:07 AM, Parker, David S. parke...@ornl.gov wrote: Jianxin, indeed, I have done many non-spin-polarized calculations with mBJ and so. Best, David On 4/15/14 11:04 AM, Zhu

[Wien] Choice of magnetization axis in the case with spin-orbit coupling

Dear Peter and Wien2k users, For the spin-orbit case, when we run initso_lapw, we are prompted to choose the moment direction Please select the direction of the moment ( h k l ) I notice that the choices of e.g., (0 0 1) and (0 0 -1) give slight different values. In particular, when I

Re: [Wien] Choice of magnetization axis in the case with spin-orbit coupling

the (h k l) direction. Cheers Xavier Le 29/07/2014 16:04, Zhu, Jianxin a écrit : Dear Peter and Wien2k users, For the spin-orbit case, when we run initso_lapw, we are prompted to choose the moment direction Please select the direction of the moment ( h k l ) I notice that the choices of e.g

Re: [Wien] Syntax ERROR in WIEN2k_14 ??

Hi Gerhard, I didn't have this problem with version xe_2013.5.198, a little newer than 5.192. However, the use of !! for lines 575 and 4656 is even better. Thanks, Jianxin On 9/12/14 7:48 AM, Fecher, Gerhard fec...@uni-mainz.de wrote: Peter, thanks !! helps but I will also try to use a

Re: [Wien] wien2wannier with wien2k.14.1

is not set as default, if we remotely log onto it. Cheers, Jianxin On 9/23/14 12:22 PM, Zhu, Jianxin jx...@lanl.gov wrote: Hi Elias, As you suggested earlier, I pulled this issue to the mailing list. After I downloaded wien2k.14.1 integrated with wien2wannier, even before compilation

Re: [Wien] wien2wannier for non-spinpolarized SOC cases

Hi Elias, In the earlier versions, I did $x w2w -so $cp CASE.eig CASE.eigup $cp CASE.eig CASE.eigdn Will it work still? Jianxin On 10/24/14 7:00 AM, Elias Assmann elias.assm...@gmail.com wrote: Dear wien2wannier users, There is a minor problem in the Œwannier90¹ script for cases with

Re: [Wien] initial projections for wien2wannier with spin orbital coupling

(CINT) Fax: (505) 665 4063 Email (main): jx...@lanl.gov Email (backup): physjx...@gmail.com URL: http://theory.lanl.gov # On 12/12/14 4:02 AM, Elias Assmann elias.assm...@gmail.com wrote: On 12/12/2014 07:34 AM, Zhu, Jianxin wrote: 1/ runsp_c_lapw –so is one way

Re: [Wien] virtual crystal approximation

Hello, As I recall, it is nonessential to change the value in case.inst. But the change of NE in case.in2 is important. It is straight to do so — when you change Fe 26 to 26.2 in case.struct, add 0.2*number of Fe (in the considered unit cell) to the existing NE. The reason is simple --- With

Re: [Wien] Error while running +/- 0.5e calculation

Gavin, I dug out my constraint LDA calculations for NiO done a few months ago. The value of F_eff is 0.4293 Ry. I thought it is quite satisfactory in comparison with the value that Madsen and Novak published. In my calculation, I used RKmax=5 with a single k-point. Jianxin From: Gavin Abo

Re: [Wien] segfault in mixer

I am curios. How come the value emin becomes so big? It is automatically set, no. Jianxin Sent from my BlackBerry 10 smartphone on the Verizon Wireless 4G LTE network. Original Message From: Elias Assmann Sent: Wednesday, November 11, 2015 8:53 AM To: A Mailing list for WIEN2k users Reply To:

Re: [Wien] Orbital angular momentum band character

Dear Gavin, But that qtl is for the partial DOS, not for the fat band structure plotting. Have I missed anything here? Cheers, Jianxin From: Wien > on behalf of Gavin Abo

Re: [Wien] on use of FFTW3 in MKL

I don’t have the impression that we need to specify FFTW3 for serial installation of wien2k. For the MPI parallel installation, you can specify the path of FFTW3 built from the MKL interface. Thanks, J From: Wien

Re: [Wien] Magnetization axis, SOC, and rotation

Dear Leandro and Peter, Thanks for bringing this question up. Do I understand correctly that the direction like (001) in initso_lapw is defined with respect to the Cartesian coordinate? As such, when we say (001), it really means the magnetic moment axis is along the z-axis, rather than the

Re: [Wien] Magnetization axis, SOC, and rotation

__ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Zhu, Jianxin <jx...@lanl.gov> Sent: Friday, April 6, 2018 10:15:45 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Magnetization axis, SOC, and rotation Dear Leandro and Peter, Thanks

Re: [Wien] How to find the valency of an element from case.scf file?

Hi Pablo, Can you clarify your first sentence? I thought that when we do LDA+U in the quenched magnetism mode (runsp_c_lapw), the U (and J) would affect the band structure. Thanks, Jianxin From: Wien on behalf of delamora Reply-To: A Mailing list for WIEN2k users Date: Sunday, March 24,

[Wien] initso_lapw preparation for spin-polarization plus SOC systems

Hello All, In wien2k version 18.2, for magentism plus SOC simulations, when I run symmetso spinpolarized cases in the initso_lapw step, an error occurs after entering "y" – 0: Event not found. This error occurs when the number of atomic types is changed due to the symmetry reduction.

Re: [Wien] Tmaker: command not found

In the Wien root directory, there shall be a command called cif2struct. Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email:

Re: [Wien] WIEN2k_COMPILER issue with WIEN2k 19.1

is working again. > > Also, some of the libxc information in the WIEN2k 19.1 usersguide can be found in section "7.1.3 Input" on page 120 [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. > > On 8/29/2019 10:08 PM, Zhu, Jianxin wrote

Re: [Wien] bug for PW91-correlation in wien2k_19

Dear Peter, Do I understand correctly this bug fix has already been patched in the release 25/6/2019? Thanks, Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505)

[Wien] Strange string file in WIEN2k 19.1

Hello, Inside SRC_nmr, there is a strange string file, ''$'\304''a' . Because it contains unrecognizable content, I simply deleted it. Hope it does not cause side effect. Thanks, Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National

[Wien] WIEN2k_COMPILER issue with WIEN2k 19.1

Hello, I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw. During the specification of compilers, I encountered the problem sed: can't read /wien2k.19.1/WIEN2k_COMPILER: No such file or directory It seems that this WIEN2k_COMPILER should pre-exist in the directory but is missing.

Re: [Wien] Strange string file in WIEN2k 19.1

On Thu, Aug 29, 2019, 16:59 Zhu, Jianxin mailto:jx...@lanl.gov>> wrote: Hello, Inside SRC_nmr, there is a strange string file, ''$'\304''a' . Because it contains unrecognizable content, I simply deleted it. Hope it does not cause side effect. Thanks, Jianxin ##

Re: [Wien] WIEN2k_COMPILER issue with WIEN2k 19.1

ithout any problems. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html On 8/29/2019 9:19 AM, Zhu, Jianxin wrote: > Hello, > > I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw. > During the specification of compilers, I e

Re: [Wien] [EXTERNAL] case.in1c missing for a centrosymmetric case doing U+SO

Hi, As Fabien mentioned, for SOC+U, you should not run "lapw1 -up -band -orb -so" . Instead, you have a few steps lapw1 -up -band lapw1 -dn -band lapwso -up -orb -band That is, you add the orb option to the lapwso step. For in1c file, if you can run through runsp_lapw -so -orb etc., you can

Re: [Wien] [EXTERNAL] Bands are often not smooth when zoom in

What rkmax value are you using? Usually a larger rkmax helps make the bands smooth. Jianxin Sent with BlackBerry Work (www.blackberry.com) From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of: ?? mailto:bal...@qq.com>> Date: Friday, Jan 22, 2021, 8:15 AM To: wien

Re: [Wien] [EXTERNAL] about effective mass

You may want to look into the output file (case.outputt) from x tetra. The Sommerfeld coefficient is listed at the end of the file. Thanks, Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone:

[Wien] Wien2k with oneAPI on Mac OSX (Monterey)

Dear All, Recently I upgraded my Mac OSX system to Monterey. I also downloaded and installed Intel oneAPI 2022.1.0 on the system. 1/ The compilation of wien2k.21.1 (and wien2k.19.1) seems to be successful. [I only want to install the k-point coarse-grained wien2k on the system. After I

Re: [Wien] [EXTERNAL] Re: Wien2k with oneAPI on Mac OSX (Monterey)

B7oV33VcmmU9l6Fa7$> "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Sun, Jul 10, 2022, 1:01 PM Zhu, Jianxin via Wien mailto:wien@zeus.theochem.tuwien.ac.at>> wrote: Dear All, Recently I upgraded my Mac OSX

Re: [Wien] [EXTERNAL] Re: ELF

e non-spin-polarized case. However, with the bug fix sent previously this is now in the spin-polarized case that ELF is wrong. We will fix the problem for both cases and probably send the corrections in the mailing list. On 03.11.2022 21:53, Zhu, Jianxin via Wien wrote: &g

Re: [Wien] [EXTERNAL] Re: ELF

Dear Peter and Kateryna, Thanks for sorting this out. Peter, the fixed bug in create_rho.f is a separate issue, right? Best, Jianxin On 11/3/22, 2:13 PM, "Wien on behalf of Peter Blaha" wrote: Good to hear that this has been resolved. PS: I just did a SnSe calc. and compared