Greetings from Prof Rajagopalan Anna University Chennai India
This query is about BoltzTraP
I donwloaded the code and compiled with out any problem.
I wanted to run for a test case namely Al as given as an example.
I took the lattice constant and ran for less number of points and achieved
SCF
Then
Greetings from Prof Rajagopalan
I installed BoltzTraP code without any problem. I like to run for Al
I generated the data using Wien
When I gave the command ./x_trans BoltzTraP I got an error
" COULD NOT OPEN FILE 5
ERROR IN OPENING FILE"
Will some one help me how to overcome
Thanking you i
pecify these numbers with
> full precision.
> In w2web (or makestruct) you can enter "1/3" and NOT only 0.3
>
>
> Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan:
>
>> Dear Developers and users,
>> I am interested in studying a compound LaMgTl.
>>
with
> full precision.
> In w2web (or makestruct) you can enter "1/3" and NOT only 0.3
>
>
> Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan:
>
>> Dear Developers and users,
>> I am interested in studying a compound LaMgTl.
>> I have
Dear Developers and users,
I am interested in studying a compound LaMgTl.
I have taken the lattice parameter and positions from this paper
Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu)
Rainer Kraft and Rainer P¨ottgen
Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische
W
Dear Developers
Greetings from Rajagopalan Chennai
Recently we have installed WIEN2K in our DELL server We are using version
wien2k_ 12.1 We compiled without any error and tested for number of
systems.
We are now running for a system Co2FeSi
We are facing the problem of plane wave exhausted
You missed - sign
It should be -lmkl_lapack95
On Fri, Apr 5, 2013 at 3:56 AM, vishal jain wrote:
> Dear Sir
>
> Thank you sir as you suggest i have done now i'm getting
>
>
> nrl@nrl-Vostro-220s-Series:~$ cd WIEN2k
> nrl@nrl-Vostro-220s-Series:~/WIEN2k$ ./siteconfig_lapw
>
>
>**
:38, Mathrubutham Rajagopalan wrote:
>
>> There is no scf1 and output1 files after running lapw1
>>
>
> This means that lapw1 already does not work.
> So, again,
> 1. Check the file in directory /home/raja/wien2k/ parallel_options
>
> there should be like:
> se
Hello Dear
This is the output in terminal after lapw2
raja at ubuntu://home/raja/work/Cu$ x lapw2 -c -p
running LAPW2 in parallel mode
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
** LAPW2 crashed!
0.0u 0.0s 0:00.11 45.4% 0+0k 96+184io 9pf+0w
error: command /home/raja/wie
(without space !)
>>
>>
>> On 03/22/2013 07:49 AM, Gavin Abo wrote:
>>
>> First, you entered the command incorrectly. There should be no
>> space
>> between the '*' and '.error'. However, your lapw2 error fil
d '.error'. However, your lapw2 error files still
>> seem to be empty.
>>
>> Second, did you compile Wien2k with -traceback in the Compiler options
>> line? If not, you need to add it, recompile, and run the scf again to
>> try to get more information on why lapw2 cra
lapw2 error files still seem
> to be empty.
>
> Second, did you compile Wien2k with -traceback in the Compiler options
> line? If not, you need to add it, recompile, and run the scf again to try
> to get more information on why lapw2 crashed.
>
>
> On 3/22/2013 12:35 AM, Mathrubu
#x27;,'formatted',0
26,'Cu.weigh', 'unknown','unformatted',0
27,'Cu.weighdn', 'unknown','unformatted',0
29,'Cu.energydn','unknown','formatted',0
30,'Cu.energy', 'unknown&#x
Dear developers and users,
Greetings!
Recently we installed recent Wien2k version with ubuntu OS in Dell server
It is running without any problem.
We have done the k-point parallelization.But it gives the following
error in lapw2.
we will be thankful to you if you can suggest how to overcome this
I am waiting for your reply
Raja
Sent from my iPad
On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva wrote:
> The order of your actions should be another:
> 1. Make a fresh directory.
>
> 2. Make in terminal the commands by hand
> x lapw0
> x lapw1 -c -p
> x lapw2 -c -p
>
> and send us the output
llowing shown below.
>
>
> On 3/15/2013 1:01 AM, Mathrubutham Rajagopalan wrote:
>
> Dear Developers and Users,
>
> Recently we purchased a DELL power edge T620 server .
> We have installed Ubuntu 12.04LS OS and for the ifort and mkl we used
> Composer_xe_2013.2.146
> opt
Dear Developers and Users,
Recently we purchased a DELL power edge T620 server .
We have installed Ubuntu 12.04LS OS and for the ifort and mkl we used
Composer_xe_2013.2.146
options used:
Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -
LD_LIBRARY_PATH=/opt/intel/composer_xe_2
Dear Developers and users,
Greetings from Rajagopalan Anna University Chennai
I have a query. I will be thankful if any one offer me a suggestion or
solution.
I am interested in a system Co2FeSi whose space group is 225
The following positions I used
Co0.25 0.25 0.25
Fe 0.5 0.5 0.5
Si
Dear Developer and user of WIEN
Greetings fronm Prof M Rajagopalan
We have some problem in the installation
We have
INTEL core I3 with 500 GB hard drive and 4 GB RAM
It is loaded with OPEN SUSE 11.1
We like to install WIEN 11.1 version with ifort 9.0.033 and mkl 9.0
Already we have installed in a
Dear Dr Blaha,
Greetings from Rajagopalan Anna University Chennai
I am doing the Band structure calculation for Co2FeSi
The space group is 225 The lattice parameter is taken from the x-ray work
I like to see the half metallicity in the compound
I did LDA, GGA and LSDA+U
By doing doing LSDA+U I am a
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