Re: [Wien] LDA-U error for SrVO3 during orb
I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing vec2old_lapw: Command not found and at the end Unmatched . . Is it everything fine? Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Fri, Jun 5, 2015 at 1:57 PM, Elias Assmann elias.assm...@gmail.com wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Soumen, On 06/05/2015 09:40 AM, Soumen Bag wrote: This time i am getting '*Error in Vorb*' at second iteration. I used following initializations switch. You might try giving a little more information … (Error message? .inorb? .indm?) As a wild guess, I conjecture that you forgot the case.indm file. Also, are you calculating SrVO₃ with LDA+U just to learn the method? If you are actually interested in results, I should add that the method does not make much sense for this material. Elias -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Icedove - http://www.enigmail.net/ iQIcBAEBAgAGBQJVcV1lAAoJEE/4gtQZfOqP4zwP/36bi9h5Z15Hu9eNC8TkeWlT RBk5aQcUW4leDvENlEtbGkLHPRhfkluXHK6jpg1FRfCJuTqWq2fXhSsLy6nyaZzj vQs3ScDVue0NbchpepK2QmLE96vO9Q3emvf73Rza8jcNNMtbSBCzN38iv8aX7l9K SsOmo4Q2AHLpbEShUifngXxW7tD9qObXMvcoe9bMkVguwWgQ58hD5V/KS29Q95Fj 3snjpc1Lh/ISK8B8AOkTKiXUtoMOROl1bzZkT9M0LcbD992IZ+x0OhOwk9/ek1uN C/zMqJrYhOKL6DOpaWYWBEwN29QVCC7lFLR2ayhebPEb7yrZDq0ksCdM91Asz9T7 yXdJ8Je1R3tu99/NqNKQ8FBH2uJKAEXJWfx/REMJM5VUD2hvdz2wSvi+auuEInSe xbDsl1eNfLX/s17258wToPl73LJOK+1DHKGpAD0UEgiTYAn3dJ9AmHDfOurK9mZ/ FCpbPhPzyABp2E4B3T2DV/T9LIwuHUJK5neOF2AkGjebFnB3MP2ke1cW7HKgJdiu VgESdgM0yW3/0jU1N8yqgpayyLltPEgK31a5EYcyagRBeioBB3igYViMoEVMGRwm 5sdrqvp7dmnxzq8eXyo6Un0znEgKzFjX+h3MxKgCIwu2z4gsZJcmH7IJCowLhbIL HKCmwi2CZF0bZXd14K1T =wa8u -END PGP SIGNATURE- ___ 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] LDA-U error for SrVO3 during orb
Dear Gavin Abo, Thanks for your useful comment. This time i am getting '*Error in Vorb*' at second iteration. I used following initializations switch. switches for instgen_lapw :: -nm (i also tried with -up) spin polarization :: y antiferromagnetic :: N Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Tue, Jun 2, 2015 at 10:15 AM, Gavin Abo gs...@crimson.ua.edu wrote: As described in section 4.5.6 Orbital potentials on page 47 in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb). It looks like you ran x orb instead of x orb -up (or x orb -dn) for a spin polarized calculation. On 6/1/2015 9:07 AM, Soumen Bag wrote: Dear Wien2k experts, I want to do LDA-U non magnetic calculation for SrVO3 using *LSDA* correlation function. I am getting following error during *ord* execution. = *end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat = i used following *case.inorb* file = 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 0 nsic 0..AFM, 1..SIC, 2..HFM 3.5 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 == any help will be appreciated. Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha and wien2k users,
I already wrote in my previous mails regarding optic
problem is solved. Now optic is running and without xmcd option it gives me
Re and Im matrix elements in case.symmat* . However, optic program
somehow is not reading the XMCD line and not writing case.symmatup and
case.summatdn when I used the line XMCD 1 L23. Here is the case.inop
file
-
9 1
-6.0 5.2 84
XMCD 1 L23
2
1
7
--
Program ran well as you can see.
emin,emax,nbvalmax -6.005.20
999
XMCD selected for atom 1 L23
LSO= T
OPTIC END
13.284u 0.128s 0:13.60 98.5% 0+0k 0+2632io 0pf+0w
---
I would like to ask if anybody knows whether I need to change somewhere in
the program so that it reads XMCD line in case.inop and writes output to
case.symmatup/dn.
Thanks in advance.
Santu Baidya
On 18 May 2015 at 19:36, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
I have changed the docu in the UG and do not recommend anymore usage of
runsp -e lcore.
Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2
-so -fermi -up/dn and lcore -up/dn is specified.
On 05/18/2015 03:28 PM, Gavin Abo wrote:
In the runsp_lapw script of WIEN2k 14.2, there is:
lcore:
...
total_execlcore -up #line 738
...
total_execlcore -dn #line 742
Since total_exec calls teststop when lcore -up finishes, I think it
never continues with lcore -dn. Any ideas on how to best fix it so
that x lcore -dn does not have to be executed manually?
On 5/18/2015 5:50 AM, Peter Blaha wrote:
If you look into your own log file, you can see that
(runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore
Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c
Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c
Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c
Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so
Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so
Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so
Fri May 15 10:01:39 CEST 2015 (x) lcore -up
Fri May 15 10:02:08 CEST 2015 (x) kgen -so
runs lcore only for -up
so execute:
x lcore -dn
On 05/18/2015 09:42 AM, Santu Baidya wrote:
Dear Prof. Blaha,
Thank you for your suggestions. I just checked with IPRINT=1 in
case.inc and run the command :
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore
I see only case.corewfup is written like:
5 core states for this atom
CORE STATES = 1S CORE ENERGY= -556.944185523 Ry
1.566175859332E-02 1.587299056058E-02 1.608706725090E-02
1.630402685993E-02
1.652390809300E-02 1.674675007382E-02 1.697259231350E-02
1.720147549682E-02
1.743344019798E-02 1.766852787682E-02 1.790678041154E-02
1.814824025932E-02
1.839295044917E-02 1.864095457937E-02 1.889229682973E-02
1.914702196809E-02
1.940517535835E-02 1.966680296810E-02 1.993195137666E-02
2.020066778307E-02
2.04731416E-02 2.074899653284E-02 2.102870644637E-02
2.131217951484E-02
so on.
But in case.corewfdn there is no such information, only written
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic
...it shows the error
forrtl: severe (64): input conversion error, unit 36, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn
Image PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 10693
As if it can not read case.corewfdn. Is there anything that I should do
to case.inc for up and down separately though I see only one case.inc
and case.inc_st files. There is a case.incup file with no data.
Thanking you ,
Santu Baidya
Re: [Wien] LDA-U error for SrVO3 during orb
No, those are errors that you should address. The vec2old_lapw error should be resolved first, because it might be causing the unmatched error. Usually, the vec2old_lapw: Command not found occurs because tcsh is not installed. Though, it could also happen if the Linux environment cannot find the vec2old_lapw file. [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html ] On 6/5/2015 2:56 AM, Soumen Bag wrote: I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing vec2old_lapw: Command not found and at the end Unmatched . . Is it everything fine? Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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] Wien2k OPTIC crashing for XMCD calculation
It looks like it is reading the XMCD line in case.inop just fine, because I see XMCD selected for atom 1 L23 in the output below for x optic. As it says in section 8.17 OPTIC (calculating optical properties) of the WIEN2k 14.2 usersguide on page 164, the matrix elements for XMCD are written to case.symmat1up and case.symmat2up. On 6/5/2015 3:01 AM, Santu Baidya wrote: Dear Prof. Blaha and wien2k users, I already wrote in my previous mails regarding optic problem is solved. Now optic is running and without xmcd option it gives me Re and Im matrix elements in case.symmat* . However, optic program somehow is not reading the XMCD line and not writing case.symmatup and case.summatdn when I used the line XMCD 1 L23. Here is the case.inop file - 9 1 -6.0 5.2 84 XMCD 1 L23 2 1 7 -- Program ran well as you can see. emin,emax,nbvalmax -6.00 5.20 999 XMCD selected for atom 1 L23 LSO= T OPTIC END 13.284u 0.128s 0:13.60 98.5%0+0k 0+2632io 0pf+0w --- I would like to ask if anybody knows whether I need to change somewhere in the program so that it reads XMCD line in case.inop and writes output to case.symmatup/dn. Thanks in advance. Santu Baidya ___ 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] LDA-U error for SrVO3 during orb
I have installed 'tsch' that removed vec2old_lapw: Command not found. But still at the end of each cycle 'unmatched error are there. Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Fri, Jun 5, 2015 at 7:22 PM, Gavin Abo gs...@crimson.ua.edu wrote: No, those are errors that you should address. The vec2old_lapw error should be resolved first, because it might be causing the unmatched error. Usually, the vec2old_lapw: Command not found occurs because tcsh is not installed. Though, it could also happen if the Linux environment cannot find the vec2old_lapw file. [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html ] On 6/5/2015 2:56 AM, Soumen Bag wrote: I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing vec2old_lapw: Command not found and at the end Unmatched . . Is it everything fine? Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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
[Wien] Error with new update
Hello Dear Peter Blaha and Wien2k UsersI was running in Wien2k_13.1 then few days ago I updated to 14.2.I downloaded full package and installed it by following instruction.But unfortunately I got error with x dstart when I do initialization. | forrtl: severe (24): end-of-file during read, unit 14, file /home/wgfkp/WIEN2k/c-mini/c-mini.in0 Image PCRoutineLineSource dstart 00455C26 Unknown Unknown Unknown dstart 004108D6 make_inter_35 make_inter.F dstart 0040D988 MAIN__ 21 dstart.F dstart 00402ED6 Unknown Unknown Unknown libc.so.6 2B03237DDA40 Unknown Unknown Unknown dstart 00402DC9 Unknown Unknown Unknown 3.4u 0.1s 0:03.98 88.9% 0+0k 16232+13128io 45pf+0w error: command /home/wgfkp/wien2k/dstart dstart.def failed | Then I checked case.in0 file but it is incomplete.It shows only following lines TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)NR2V I asked it previously and got respond from Gavin Abo. He said that it is maybe because of format diffrence between old and new version. If so how can I fix it?Thanks in advance RegardsBatsaikhan.T ___ 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] LDA-U error for SrVO3 during orb
Ok, good to hear that the problem is resolved. On 6/5/2015 1:34 PM, Soumen Bag wrote: This time i deleted all the files and started the calculation from fresh. there is no longer unmatched error. Many Many thanks for the help. *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Sat, Jun 6, 2015 at 12:20 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: It is difficult to tell where the error is coming from. Can you try running the scf with the verbose switch (-v)? For example, in a terminal, try running one cycle: csh -v $WIENROOT/run_lapw -NI -i 1 What output does it give you just before the error (Unmatched .)? On 6/5/2015 10:41 AM, Soumen Bag wrote: I have installed 'tsch' that removed vec2old_lapw: Command not found. But still at the end of each cycle 'unmatched error are there. Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Fri, Jun 5, 2015 at 7:22 PM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: No, those are errors that you should address. The vec2old_lapw error should be resolved first, because it might be causing the unmatched error. Usually, the vec2old_lapw: Command not found occurs because tcsh is not installed. Though, it could also happen if the Linux environment cannot find the vec2old_lapw file. [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html ] On 6/5/2015 2:56 AM, Soumen Bag wrote: I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing vec2old_lapw: Command not found and at the end Unmatched . . Is it everything fine? Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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
