Re: [Wien] Problem with aim.def
Dese Gabin: I didn't craeate manually the aim.def. First I tried by using $ x aim Then it was automatically generated but giving the same mistake. Then I tried: $ x aim -d To generate the aim.def and then run ir. But the mistake was the same in either case: ERROR IN OPENING AIM.DEF AIM.DEF Thank you for answering! Have you another suggestion of what may be possibly wrong? Greetings Bruno Enviado desde mi iPhone > El 18/09/2015, a las 13:59, Gavin Aboescribió: > > If $ is the bash terminal. > > It seems like you might have just did (while in the case directory): > > $ aim > > However, if you see the WIEN2k 14.2 usersguide on page 134 in section "8.1.1 > Execution" [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. The > command needs to be: > > $ x aim > > or > > Real: $ aim aim.def > Complex: $ aimc aim.def > > "x aim" should automatically create aim.def. Since you manually created > aim.def, I assume that you are using "aim[c] aim.def". So check if the name > of the file in the directory (aim.def) and command (aim aim.def) are > consistent. In Linux, case sensitivity can be important. For example, > aim.def (with lowercase letters) and AIM.DEF (with uppercase letters) are > considered different. > >> On 9/18/2015 11:25 AM, Bruno Landeros wrote: >> Dear users: >> >> I'm having trouble when I try to run the aim module. >> >> I have already created the aim.def file which looks like this >> >> 5 ,'hpn_final_converged.inaim', 'old','formatted',0 >> 6 ,'hpn_final_converged.outputaim', 'unknown','formatted',0 >> 8 ,'hpn_final_converged.struct','old','formatted',0 >> 9 ,'hpn_final_converged.clmsum','old','formatted',0 >> 21,'hpn_final_converged.surf', 'unknown','formatted',0 >> 22,'hpn_final_converged.crit', 'unknown','formatted',0 >> 77,'hpn_final_converged.aim_surface_errors', 'unknown','formatted',0 >> >> But when I execute the program I get always the same error: >> >> >> >> ERROR IN OPENING AIM.DEF !!! >> >> AIM.DEF >> >> >> The three files needed hpn_final_converged.struct, >> hpn_final_converged.clmsum and hpn_final_converged.inaim are present. >> For the last one I'm using the same as the manual's example: >> >> CRIT >> 1 >> ALL >> 3 3 3 >> END >> >> What can possibly be wrong? >> >> >> Thanks in advance, >> >> Bruno L > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem with aim.def
If you initialize and do a calculation in /home/bruno/Wien2k/hpn_final, then "save_lapw -d hpn_final_converged", you should not do a calculation in the save_lapw subdirectory. See the WIEN2k usersguide. You can "restore_lapw -d hpn_final_converged" and do further calculations in /home/bruno/Wien2k/hpn_final. On 9/18/2015 5:18 PM, Bruno Landeros wrote: Dear Gavin: I was trying to run inside a subdirectory created by the save_lawp -d option. This subdirectory was /home/bruno/Wien2k/hpn_final/hpn_final_converged. I tried to run in a previous directory which is /home/bruno/Wien2k/hpn_final and it finally worked. Maybe something was wrong with the full path of the subdirectory. Thank you very much! To: wien@zeus.theochem.tuwien.ac.at From: gs...@crimson.ua.edu Date: Fri, 18 Sep 2015 16:24:59 -0600 Subject: Re: [Wien] Problem with aim.def I do a quick test in a bash ($) terminal and this is what I get: username@computername:~/Desktop/test$ pwd /home/username/Desktop/test <= What is your full path? If it is long, try shorting it. Is your directory name "hpn_final_converged" or this the name cutoff? username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the aim.def and try again. username@computername:~/Desktop/test$ aim ERROR IN OPENING AIM.DEF AIM.DEF username@computername:~/Desktop/test$ aim aim.def ERROR IN OPENING AIM.DEF AIM.DEF username@computername:~/Desktop/test$ ls -l aim.def ls: cannot access aim.def: No such file or directory username@computername:~/Desktop/test$ x aim 1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <= I experience no error here with "x aim". username@computername:~/Desktop/test$ ls -l aim.def -rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are your read permissions for aim.def? username@computername:~/Desktop/test$ cat aim.def 5 ,'test.inaim', 'old','formatted',0 6 ,'test.outputaim', 'unknown','formatted',0 8 ,'test.struct','old','formatted',0 9 ,'test.clmsum','old','formatted',0 21,'test.surf', 'unknown','formatted',0 22,'test.crit', 'unknown','formatted',0 77,'test.aim_surface_errors', 'unknown','formatted',0 On 9/18/2015 1:28 PM, Bruno Landeros wrote: Dese Gabin: I didn't craeate manually the aim.def. First I tried by using $ x aim Then it was automatically generated but giving the same mistake. Then I tried: $ x aim -d To generate the aim.def and then run ir. But the mistake was the same in either case: ERROR IN OPENING AIM.DEF AIM.DEF Thank you for answering! Have you another suggestion of what may be possibly wrong? Greetings Bruno ___ 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] Problem with aim.def
On Fri, Sep 18, 2015 at 12:25:52PM -0500, Bruno Landeros wrote: > Dear users: > I'm having trouble when I try to run the aim module. Bruno, If you are interested in doing QTAIM or QCT you can try critic2. It is free, works for solids and molecules and it is able to understand many types of wavefunction inputs. It also does works no many people have heard about yet. Forgive me not repeating this message in spanish. Let me be correct with the people in this firum ;-) Good luck, Víctor Luaña -- . ."In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==+= ! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems, ! Departamento de Química Física y Analítica ! the urgent and the important. ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important, ! e-mail: vic...@fluor.quimica.uniovi.es ! and the important are never ! phone: +34-985-103491 fax: +34-985-103125 ! urgent. ++(Dwight D. Eisenhower) GroupPage : http://azufre.quimica.uniovi.es/ ___ 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] Problem with aim.def
On Fri, Sep 18, 2015 at 06:16:04PM +, Bruno Landeros wrote: > Dear Víctor: > > > Thanks for the advisement! I'll try with critic2. This is from Oviedo’s group > right? Yes. The first version was made by Angel Martin Pendas, with contributions from myself. Alberto Otero-de-la-Roza, now in the canadian NINT was the one who cleaned the code used for decades and let it ready for publishing the critic1 version. A portioon of his PhD project.. When in Merced and working under Erin Johnson Alberto created an awesome new version,which is critic2. We are trying to improve the code even more. Enjoy it and let us now of any problem you may found. I'm listening from Manchester now and Alberto does the same from Kelowna. Regards, Víctor ___ 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] Problem with aim.def
If $ is the bash terminal. It seems like you might have just did (while in the case directory): $ aim However, if you see the WIEN2k 14.2 usersguide on page 134 in section "8.1.1 Execution" [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. The command needs to be: $ x aim or Real: $ aim aim.def Complex: $ aimc aim.def "x aim" should automatically create aim.def. Since you manually created aim.def, I assume that you are using "aim[c] aim.def". So check if the name of the file in the directory (aim.def) and command (aim aim.def) are consistent. In Linux, case sensitivity can be important. For example, aim.def (with lowercase letters) and AIM.DEF (with uppercase letters) are considered different. On 9/18/2015 11:25 AM, Bruno Landeros wrote: Dear users: I'm having trouble when I try to run the aim module. I have already created the aim.def file which looks like this 5 ,'hpn_final_converged.inaim', 'old','formatted',0 6 ,'hpn_final_converged.outputaim', 'unknown','formatted',0 8 ,'hpn_final_converged.struct','old', 'formatted',0 9 ,'hpn_final_converged.clmsum','old', 'formatted',0 21,'hpn_final_converged.surf', 'unknown','formatted',0 22,'hpn_final_converged.crit', 'unknown','formatted',0 77,'hpn_final_converged.aim_surface_errors', 'unknown','formatted',0 But when I execute the program I get always the same error: ERROR IN OPENING AIM.DEF !!! AIM.DEF The three files needed hpn_final_converged.struct, hpn_final_converged.clmsum and hpn_final_converged.inaim are present. For the last one I'm using the same as the manual's example: CRIT 1 ALL 3 3 3 END What can possibly be wrong? Thanks in advance, Bruno L ___ 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] Problem with aim.def
I do a quick test in a bash ($) terminal and this is what I get: username@computername:~/Desktop/test$ pwd /home/username/Desktop/test <= What is your full path? If it is long, try shorting it. Is your directory name "hpn_final_converged" or this the name cutoff? username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the aim.def and try again. username@computername:~/Desktop/test$ aim ERROR IN OPENING AIM.DEF AIM.DEF username@computername:~/Desktop/test$ aim aim.def ERROR IN OPENING AIM.DEF AIM.DEF username@computername:~/Desktop/test$ ls -l aim.def ls: cannot access aim.def: No such file or directory username@computername:~/Desktop/test$ x aim 1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <= I experience no error here with "x aim". username@computername:~/Desktop/test$ ls -l aim.def -rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are your read permissions for aim.def? username@computername:~/Desktop/test$ cat aim.def 5 ,'test.inaim', 'old','formatted',0 6 ,'test.outputaim', 'unknown','formatted',0 8 ,'test.struct','old','formatted',0 9 ,'test.clmsum','old','formatted',0 21,'test.surf', 'unknown','formatted',0 22,'test.crit', 'unknown','formatted',0 77,'test.aim_surface_errors', 'unknown','formatted',0 On 9/18/2015 1:28 PM, Bruno Landeros wrote: Dese Gabin: I didn't craeate manually the aim.def. First I tried by using $ x aim Then it was automatically generated but giving the same mistake. Then I tried: $ x aim -d To generate the aim.def and then run ir. But the mistake was the same in either case: ERROR IN OPENING AIM.DEF AIM.DEF Thank you for answering! Have you another suggestion of what may be possibly wrong? Greetings Bruno ___ 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] Problem with aim.def
Dear Gavin: I was trying to run inside a subdirectory created by the save_lawp -d option. This subdirectory was /home/bruno/Wien2k/hpn_final/hpn_final_converged. I tried to run in a previous directory which is /home/bruno/Wien2k/hpn_final and it finally worked. Maybe something was wrong with the full path of the subdirectory. Thank you very much! To: wien@zeus.theochem.tuwien.ac.at From: gs...@crimson.ua.edu Date: Fri, 18 Sep 2015 16:24:59 -0600 Subject: Re: [Wien] Problem with aim.def I do a quick test in a bash ($) terminal and this is what I get: username@computername:~/Desktop/test$ pwd /home/username/Desktop/test <= What is your full path? If it is long, try shorting it. Is your directory name "hpn_final_converged" or this the name cutoff? username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the aim.def and try again. username@computername:~/Desktop/test$ aim ERROR IN OPENING AIM.DEF AIM.DEF username@computername:~/Desktop/test$ aim aim.def ERROR IN OPENING AIM.DEF AIM.DEF username@computername:~/Desktop/test$ ls -l aim.def ls: cannot access aim.def: No such file or directory username@computername:~/Desktop/test$ x aim 1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <= I experience no error here with "x aim". username@computername:~/Desktop/test$ ls -l aim.def -rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are your read permissions for aim.def? username@computername:~/Desktop/test$ cat aim.def 5 ,'test.inaim', 'old','formatted',0 6 ,'test.outputaim', 'unknown','formatted',0 8 ,'test.struct','old','formatted',0 9 ,'test.clmsum','old','formatted',0 21,'test.surf', 'unknown','formatted',0 22,'test.crit', 'unknown','formatted',0 77,'test.aim_surface_errors', 'unknown','formatted',0 On 9/18/2015 1:28 PM, Bruno Landeros wrote: Dese Gabin: I didn't craeate manually the aim.def. First I tried by using $ x aim Then it was automatically generated but giving the same mistake. Then I tried: $ x aim -d To generate the aim.def and then run ir. But the mistake was the same in either case: ERROR IN OPENING AIM.DEF AIM.DEF Thank you for answering! Have you another suggestion of what may be possibly wrong? Greetings Bruno ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html