Re: [Wien] Syntax error: Bad fd number
Hi,
Your suggestion for the redirect does not work for me.
Could you try to add the tcsh shell explicitly into the command and let
me know if this works for you, like:
istat=system('tcsh ls /proc/cpuinfo >& /dev/null')
Regards
Am 18.05.2022 um 06:10 schrieb Tomohiko Tasaka:
grep -i avx2 /proc/cpuinfo > /dev/null 2> /dev/null
--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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[Wien] Syntax error: Bad fd number
Hello,
Ubuntu's /bin/sh is linked to /bin/dash.
Since dash cannot handle ">&" in SRC_Globals/W2kinit.F,
the following error is output when using ELPA.
/bin/sh: 1: Syntax error: Bad fd number
So, could you fix it in the future version or patches?
The shell used to invoke the command depends on the system and environment,
but the following changes are possible.
$ diff W2kinit.F.orig W2kinit.F
401c401
< istat=system('ls /proc/cpuinfo >& /dev/null')
---
> istat=system('ls /proc/cpuinfo > /dev/null 2> /dev/null')
411c411
& /dev/null')
---
>istat=system('grep -i avx512 /proc/cpuinfo > /dev/null 2>
> /dev/null')
413c413
& /dev/null')
---
>istat=system('grep -i avx2 /proc/cpuinfo > /dev/null 2> /dev/null')
415c415
& /dev/null')
---
>istat=system('grep -i avx /proc/cpuinfo > /dev/null 2> /dev/null')
417c417
& /dev/null')
---
>istat=system('grep -i sse /proc/cpuinfo > /dev/null 2> /dev/null')
$
Best regards,
Tomohiko
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Re: [Wien] Missing packages
Thank you Gavin, I will try them De: Wien en nombre de Gavin Abo Enviado: martes, 17 de mayo de 2022 05:12 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] Missing packages The perl-Math-Complex.noarch seems to be for an old Fedora distribution. For the Ubuntu 20.04 distribution, you need to install the Perl package [1] (e.g., sudo apt install perl). The Fedora libXScrnSaver might be libxss-dev in Ubuntu [2]. The compat-libstdc++-33 might be libstdc++6 in Ubuntu [3]. [1] https://packages.ubuntu.com/focal/perl [2] https://launchpad.net/ubuntu/focal/+package/libxss-dev [3] https://packages.ubuntu.com/focal/libstdc++6 On 5/16/2022 4:10 PM, delamora wrote: Dear WIEN2k Comunity, I am installing the WIEN2k 19.1 version in Ubuntu 20.04 and I try to install; perl-Math-Complex.noarch libXScrnSaver compat-libstdc++-33 I get as an answer package cannot be found Any suggestion is welcome Saludos Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] SOC+sp problems
Dear experts and users, I am a little confused about the SOC + spin polarized case. If the SOC treatment is like the quantum mechanics, the Zeeman effect will split the energy level from p3/2 to -3/2, -1/2, 1/2, 3/2(the energy from low level to high level) when I put the field to (0 0 1) direction. However, I got the reverse result, the p3/2 split to 3/2, 1/2, -1/2, -3/2(low energy to high energy). So what’s the treatment of wien2k package about the SOC + sp case. Is the sp only have the effect on the spin part without including the orbital part like the Zeeman term? Looking forward to your reply. Best Regards, Rossie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Missing packages
The perl-Math-Complex.noarch seems to be for an old Fedora distribution. For the Ubuntu 20.04 distribution, you need to install the Perl package [1] (e.g., sudo apt install perl). The Fedora libXScrnSaver might be libxss-dev in Ubuntu [2]. The compat-libstdc++-33 might be libstdc++6 in Ubuntu [3]. [1] https://packages.ubuntu.com/focal/perl [2] https://launchpad.net/ubuntu/focal/+package/libxss-dev [3] https://packages.ubuntu.com/focal/libstdc++6 On 5/16/2022 4:10 PM, delamora wrote: Dear WIEN2k Comunity, I am installing the WIEN2k 19.1 version in Ubuntu 20.04 and I try to install; perl-Math-Complex.noarch libXScrnSaver compat-libstdc++-33 I get as an answer package cannot be found Any suggestion is welcome Saludos Pablo___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problems of the query and convergence test about MAE calculation
Please follow closely the instructions given in the link you found in the mailing list. | Firstly, I have lowered the symmetry of case.struct by comparing the different magnetization directions. Good. This should mean that when you run init_so with different directions of magnetization, you should NOT get any symmetry lowering anymore. This is a VERY important step ! Then I executed the following commands for the convergence tests of RKMAX and k-mesh (-numk) : init_lapw –b –vxc 13 –ecut -7.0 –rkmax XX –numk X –sp (changing the –rkmax and -numk) init_so_lapw init_orb_lapw -orb These initialization steps needs to be done ONLY ONCE with the lowest symmetry struct file. Generating different RKMAX, k-mesh or E-max you do by directly editing case.in1, or running x kgen -so For the force theorem, you would first run without SO, but with a very good E-convergence criterium: runsp -orb -ec 0.01 save_lapw no-so Now you run the lapw1/so/2 steps as given in the link (don't forget to add -orb in the x lapwso -up -orb step (not in the lapw1 steps). The number you are interested is the "sum of eigenvalues" in case.scf2up/dn. Repeat it for the other magnetization direction. and compare the difference in the "sum of eigenvalues". This is the MAE. Now do the convergence tests: x kgen -so (10x as many k-points as before) and run the steps above. If the energy difference is stable, your k-mesh is fine. Edit case.in1 and change Emax (in steps of 5 Ry) (RKmax; in steps of 1). run the steps above and compare the E difference ... -- Once you are done, you can also do it fully self-consistently: runsp -so -orb -ec 0.01 save so-001 change magnetization direction in case.inso runsp ... save so-110 (and maybe 111) Compare :ENE of the saved scf files. The E-difference should be similar to the force-theorem results. runsp_lapw –so –orb In addition, I studied the following links for MAE calculation for the force theorem, but I have some questions about it. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14849.html In the above links, there are some description of convergence tests of EMAX and k-mesh, “Important: Increase Emax in case.in1 to a VERY large number (10 Ry), and test your results with respect to this EMAX. Increase the k-mesh (for the final low-symmetry struct file) to a very good one AND TEST the convergence. of your results.” I am not sure how EMAX and k-mesh convergence tests should be carried out. The Emax value is set in the init_so procedure, right? Then which procedure should be executed the convergence test? In addition, which data I should focus on and what are the convergence criteria. Thank you for your reply in advance. Best regards Yours Chen ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
