from:"Fhokrul Islam"

Re: [Wien] Irrep output file

2020-06-28 Thread Md. Fhokrul Islam

Hi Prof. Blaha,

I think the problem is probably with RLO orbitals. If I initialize spin-orbit 
without RLO then I get correct irrep. It works for both Wien2k_18.2 and 19.2.


Thanks,
Fhokrul







From: Wien  on behalf of Peter Blaha 

Sent: Monday, June 22, 2020 8:44 AM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Irrep output file

I don't know where the problem is.

I used your struct file, initialized and did a non-scf

x lapw0
x lapw1 -band
x lapwso
x irrep -so

There are no problems in outputirso. All irreps could be found, but
please note, this is NOT scf !

knum =  1kname= Z
k = 0.00 0.00 0.50

The point group is Ci

bnd ndg  eigval E   I
   1  2 -4.585464 2.00+0.00i  2.00+0.00i =G2+ + G2+
   3  2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2-
   5  2 -4.585388 2.00+0.00i  2.00+0.00i =G2+ + G2+
   7  2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2-
   9  2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2-

  97  2 -4.173640 2.00-0.00i  2.00-0.00i =G2+ + G2+
  99  2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2-
101  2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2-
103  2 -4.173567 2.00-0.00i  2.00-0.00i =G2+ + G2+
105  2 -4.173461 2.00-0.00i  2.00-0.00i =G2+ + G2+
107  2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2-
109  2 -4.172885 2.00+0.00i  2.00-0.00i =G2+ + G2+
111  2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2-
113  2 -4.172846 2.00+0.00i  2.00+0.00i =G2+ + G2+
115  2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2-
117  2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2-
119  2 -4.172669 2.00+0.00i  2.00+0.00i =G2+ + G2+
121  2 -2.391230 2.00-0.00i  2.00-0.00i =G2+ + G2+
123  2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-
125  2 -2.390878 2.00-0.00i  2.00-0.00i =G2+ + G2+
127  2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-


Maybe update to the most recent WIEN2k version.

Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
> Dear users,
>
> I am trying to extract irreducible representation of eigenvalues. I have
> obtained the case.outputirso and case.irrepso files. But I am not sure
> if I understood these files correctly. The Ci point group has two
> irreducible representations as listed in the file but many of the
> eigenstates are labelled by "??". Am I doing anything wrong? The bands
> 105 -108 are four-fold degenerate with irrep of the double group G2+,
> G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what
> are the complex numbers under operators E and I?
>
>
> Case. outputirso:
>
> The point group is Ci
> 2 symmetry operations in  2 classes
> Table  6   on page  32 in Koster  et al [7]
> Table 11.4 on page 138 in Altmann et al [8]
>
> E I
> G1+   A1g1 1
> G1-A1u1-1
> 
> G2+  A1/2g  1 1
> G2-   A1/2u  1-1
>
>
> class, symmetry ops, exp(-i*k*taui)
> E2 (+1.00 0.00i)
>  I1 (+1.00 0.00i)
>
> bnd ndg  eigval E   I
>1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
>3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
>5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
> ...
> ...
>   97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
> 101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
> 105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
> 109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
> 113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
> 117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
> 121  4 -2.13 3.90-0.00i -0.01-0.00i ??
> 125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
> 129  4 -2.332321 3.93+0.00i -0.02+0.00i ??
>
> The corresponding bands in the case.irrepso file:
> 
> 104 4  -4.2611650  00  00  00  0
> 105 4  -4.2607952  12  1   -2  1   -2  1
> 106 4  -4.2607952  12  1   -2  1   -2  1
> 107 4  -4.2607912  12  1   -2  1   -2  1
> 108 4  -4.2607912  12  1   -2  1   -2  1
> 109 4  -4.2593440  00  00  00  0
> 110 4  -4.2593440  00  00  00  0
> 
>
> What are the numbers in column 4-7?
>
> Thanks,
> Fhokrul
>
>
> ___
> 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.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
___
Wien mailing list
Wien@zeus.theochem

Re: [Wien] Irrep output file

2020-06-23 Thread Md. Fhokrul Islam

Hi Prof. Blaha,

I have installed the latest version 19.2 and recalculated irrep (non-scf) but I 
am still getting the same as before. Maybe I am doing something wrong in 
setting up the calculation. Here are the steps I followed:

1. initialized lapw
2. initialized spin-orbit: initso
3. edited case.inso by setting ipr=1 and kpot=1 as mentioned inthe 
README file in the irrep directory (I also did with default setting but 
got the same).
4. Chose a k-path for band calculation.

then I did a non-scf calculation just like you did.  So could you please let me 
know if I am doing something wrong.


Thanks,
Fhokrul


From: Wien  on behalf of Peter Blaha 

Sent: Monday, June 22, 2020 8:44 AM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Irrep output file

I don't know where the problem is.

I used your struct file, initialized and did a non-scf

x lapw0
x lapw1 -band
x lapwso
x irrep -so

There are no problems in outputirso. All irreps could be found, but
please note, this is NOT scf !

knum =  1kname= Z
k = 0.00 0.00 0.50

The point group is Ci

bnd ndg  eigval E   I
   1  2 -4.585464 2.00+0.00i  2.00+0.00i =G2+ + G2+
   3  2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2-
   5  2 -4.585388 2.00+0.00i  2.00+0.00i =G2+ + G2+
   7  2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2-
   9  2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2-

  97  2 -4.173640 2.00-0.00i  2.00-0.00i =G2+ + G2+
  99  2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2-
101  2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2-
103  2 -4.173567 2.00-0.00i  2.00-0.00i =G2+ + G2+
105  2 -4.173461 2.00-0.00i  2.00-0.00i =G2+ + G2+
107  2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2-
109  2 -4.172885 2.00+0.00i  2.00-0.00i =G2+ + G2+
111  2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2-
113  2 -4.172846 2.00+0.00i  2.00+0.00i =G2+ + G2+
115  2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2-
117  2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2-
119  2 -4.172669 2.00+0.00i  2.00+0.00i =G2+ + G2+
121  2 -2.391230 2.00-0.00i  2.00-0.00i =G2+ + G2+
123  2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-
125  2 -2.390878 2.00-0.00i  2.00-0.00i =G2+ + G2+
127  2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-


Maybe update to the most recent WIEN2k version.

Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
> Dear users,
>
> I am trying to extract irreducible representation of eigenvalues. I have
> obtained the case.outputirso and case.irrepso files. But I am not sure
> if I understood these files correctly. The Ci point group has two
> irreducible representations as listed in the file but many of the
> eigenstates are labelled by "??". Am I doing anything wrong? The bands
> 105 -108 are four-fold degenerate with irrep of the double group G2+,
> G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what
> are the complex numbers under operators E and I?
>
>
> Case. outputirso:
>
> The point group is Ci
> 2 symmetry operations in  2 classes
> Table  6   on page  32 in Koster  et al [7]
> Table 11.4 on page 138 in Altmann et al [8]
>
> E I
> G1+   A1g1 1
> G1-A1u1-1
> 
> G2+  A1/2g  1 1
> G2-   A1/2u  1-1
>
>
> class, symmetry ops, exp(-i*k*taui)
> E2 (+1.00 0.00i)
>  I1 (+1.00 0.00i)
>
> bnd ndg  eigval E   I
>1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
>3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
>5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
> ...
> ...
>   97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
> 101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
> 105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
> 109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
> 113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
> 117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
> 121  4 -2.13 3.90-0.00i -0.01-0.00i ??
> 125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
> 129  4 -2.332321 3.93+0.00i -0.02+0.00i ??
>
> The corresponding bands in the case.irrepso file:
> 
> 104 4  -4.2611650  00  00  00  0
> 105 4  -4.2607952  12  1   -2  1   -2  1
> 106 4  -4.2607952  12  1   -2  1   -2  1
> 107 4  -4.2607912  12  1   -2  1   -2  1
> 108 4  -4.2607912  12  1   -2  1   -2  1
> 109 4  -4.2593440  00  00  00  0
> 110 4  -4.2593440  00  00  00  0
> 
>
> What are the numbers in column 4-7?
>
> Thanks,
> Fhokrul
>
>
> _

Re: [Wien] Irrep output file

2020-06-22 Thread Md. Fhokrul Islam

Hi Prof. Blaha,

Thank you very much for checking the calculation. It looks very different from 
what I have got but your result make sense. In your calculation all bands are 
2-fold degenerate, which should be since the system has both inversion and 
time-reversal. I was getting many bands with 4-fold degeneracy, which doesn't 
make sense for Ci point group.

I will install the latest version and check if I get the correct result.


Thanks,
Fhokrul

From: Wien  on behalf of Peter Blaha 

Sent: Monday, June 22, 2020 8:44 AM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Irrep output file

I don't know where the problem is.

I used your struct file, initialized and did a non-scf

x lapw0
x lapw1 -band
x lapwso
x irrep -so

There are no problems in outputirso. All irreps could be found, but
please note, this is NOT scf !

knum =  1kname= Z
k = 0.00 0.00 0.50

The point group is Ci

bnd ndg  eigval E   I
   1  2 -4.585464 2.00+0.00i  2.00+0.00i =G2+ + G2+
   3  2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2-
   5  2 -4.585388 2.00+0.00i  2.00+0.00i =G2+ + G2+
   7  2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2-
   9  2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2-

  97  2 -4.173640 2.00-0.00i  2.00-0.00i =G2+ + G2+
  99  2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2-
101  2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2-
103  2 -4.173567 2.00-0.00i  2.00-0.00i =G2+ + G2+
105  2 -4.173461 2.00-0.00i  2.00-0.00i =G2+ + G2+
107  2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2-
109  2 -4.172885 2.00+0.00i  2.00-0.00i =G2+ + G2+
111  2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2-
113  2 -4.172846 2.00+0.00i  2.00+0.00i =G2+ + G2+
115  2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2-
117  2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2-
119  2 -4.172669 2.00+0.00i  2.00+0.00i =G2+ + G2+
121  2 -2.391230 2.00-0.00i  2.00-0.00i =G2+ + G2+
123  2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-
125  2 -2.390878 2.00-0.00i  2.00-0.00i =G2+ + G2+
127  2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-


Maybe update to the most recent WIEN2k version.

Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
> Dear users,
>
> I am trying to extract irreducible representation of eigenvalues. I have
> obtained the case.outputirso and case.irrepso files. But I am not sure
> if I understood these files correctly. The Ci point group has two
> irreducible representations as listed in the file but many of the
> eigenstates are labelled by "??". Am I doing anything wrong? The bands
> 105 -108 are four-fold degenerate with irrep of the double group G2+,
> G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what
> are the complex numbers under operators E and I?
>
>
> Case. outputirso:
>
> The point group is Ci
> 2 symmetry operations in  2 classes
> Table  6   on page  32 in Koster  et al [7]
> Table 11.4 on page 138 in Altmann et al [8]
>
> E I
> G1+   A1g1 1
> G1-A1u1-1
> 
> G2+  A1/2g  1 1
> G2-   A1/2u  1-1
>
>
> class, symmetry ops, exp(-i*k*taui)
> E2 (+1.00 0.00i)
>  I1 (+1.00 0.00i)
>
> bnd ndg  eigval E   I
>1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
>3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
>5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
> ...
> ...
>   97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
> 101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
> 105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
> 109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
> 113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
> 117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
> 121  4 -2.13 3.90-0.00i -0.01-0.00i ??
> 125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
> 129  4 -2.332321 3.93+0.00i -0.02+0.00i ??
>
> The corresponding bands in the case.irrepso file:
> 
> 104 4  -4.2611650  00  00  00  0
> 105 4  -4.2607952  12  1   -2  1   -2  1
> 106 4  -4.2607952  12  1   -2  1   -2  1
> 107 4  -4.2607912  12  1   -2  1   -2  1
> 108 4  -4.2607912  12  1   -2  1   -2  1
> 109 4  -4.2593440  00  00  00  0
> 110 4  -4.2593440  00  00  00  0
> 
>
> What are the numbers in column 4-7?
>
> Thanks,
> Fhokrul
>
>
> ___
> 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.

Re: [Wien] Irrep output file

2020-06-21 Thread Md. Fhokrul Islam

Hi Gavin,

Thank you for your reply. I have another calculation with a different k-path 
but output file still contains "??" marks. I am also not sure if the complex 
numbers are the characters of the point group. Here are few bands at a general 
k-points which belongs to C1 point group. This group has only unit operator, E. 
So, the character of E should be 1. But the numbers listed under operator E in 
the output file are clearly different, and doesn't look like due to rounding 
error. Maybe I misunderstood the output file.


knum =  2kname=
k = 0.00 0.00 0.225000

   The point group is C1
   1 symmetry operations in  1 classes

 E
   G1A1 1
   --
   G2A1/2  1

bnd ndg  eigval E

 152-4.673171   1.56-0.00i  ??
 172-4.673047   0.04+0.00i ??
 192-4.673041   0.03-0.00i  ??
 214-4.672125   0.07-0.00i  ??


Thanks,
Fhokrul

From: Wien  on behalf of Gavin Abo 

Sent: Sunday, June 21, 2020 3:35 AM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Irrep output file

I'm not sure that I have the proper answers but given below is what I'm 
currently thinking they might be.
I am trying to extract irreducible representation of eigenvalues. I have 
obtained the case.outputirso and case.irrepso files. But I am not sure if I 
understood these files correctly. The Ci point group has two irreducible 
representations as listed in the file but many of the eigenstates are labelled 
by "??". Am I doing anything wrong?

The 3.99-0.00i  0.00+0.00i for band 109 for E and I values, respectively, look 
very close to 4.00+0.00i  0.00-0.00i for band 105. I wondering if perhaps there 
is some round off error where the ?? might indicate that the program was not 
able to identify a irreducible representation label corresponding to 3.99-0.00i 
 0.00+0.00i (since it would need to be 4.00+0.00i  0.00-0.00 to have G2+ + G2+ 
+ G2- + G2- in this case).  I'm wondering if that would be effected by your 
k-mesh.  Have you tried change it to see if the values change?  There is also a 
tolerance value (TOL variable) in SRC_irrep/wrtir.f that looks like it could be 
adjusted.  Though, I would only fiddle with that as a last resort.

 The bands 105 -108 are four-fold degenerate with irrep of the double group 
G2+, G2+,G2-,G2-, respectively, right?

I believe you are right about that.

Also, can anyone please clarify what are the complex numbers under operators E 
and I?

Since in some point groups the characters can be complex [1], I guessing the 
developer for programming simplicity decided to output the results always in 
complex number notation even though in many cases it is only a real number.  
For your calculation, it appears to be only be a real number as the imaginary 
part is zero (i.e., 0.00i).

[1] 
https://chem.libretexts.org/Courses/Pacific_Union_College/Quantum_Chemistry/12%3A_Group_Theory_-_The_Exploitation_of_Symmetry/12.06%3A_Character_Tables#Irreducible_representations_with_complex_characters

case. outputirso:

   The point group is Ci
   2 symmetry operations in  2 classes
   Table  6   on page  32 in Koster  et al [7]
   Table 11.4 on page 138 in Altmann et al [8]

   E I
   G1+   A1g1 1
   G1-A1u1-1
   
   G2+  A1/2g  1 1
   G2-   A1/2u  1-1


class, symmetry ops, exp(-i*k*taui)
   E2 (+1.00 0.00i)
I1 (+1.00 0.00i)

bnd ndg  eigval E   I
  1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
  3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
  5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
...
...
 97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
121  4 -2.13 3.90-0.00i -0.01-0.00i ??
125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
129  4 -2.332321 3.93+0.00i -0.02+0.00i ??

The corresponding bands in the case.irrepso file:

   104 4  -4.2611650  00  00  00  0
   105 4  -4.2607952  12  1   -2  1   -2  1
   106 4  -4.2607952  12  1   -2  1   -2  1
   107 4  -4.2607912  12  1   -2  1   -2  1
   108 4  -4.2607912  12  1   -2  1   -2  1
   109 4  -4.2593440  00  00  00  0
   110 4  -4.2593440  00  00  00  0


What are the numbers in column 4-7?

In case. outputirso for band 105, there is:

G2+ + G2+ + G2- + G2-

In case.irrepso for band 105, there is:

2  12  1   -2  1   -2  1

The columns 4 & 5, 6 & 7, 8 & 9, and 10 & 11 might correspond to irreducible

[Wien] Irrep output file

2020-06-20 Thread Md. Fhokrul Islam

Dear users,

I am trying to extract irreducible representation of eigenvalues. I have 
obtained the case.outputirso and case.irrepso files. But I am not sure if I 
understood these files correctly. The Ci point group has two irreducible 
representations as listed in the file but many of the eigenstates are labelled 
by "??". Am I doing anything wrong? The bands 105 -108 are four-fold degenerate 
with irrep of the double group G2+, G2+,G2-,G2-, respectively, right? Also, can 
anyone please clarify what are the complex numbers under operators E and I?


Case. outputirso:

   The point group is Ci
   2 symmetry operations in  2 classes
   Table  6   on page  32 in Koster  et al [7]
   Table 11.4 on page 138 in Altmann et al [8]

   E I
   G1+   A1g1 1
   G1-A1u1-1
   
   G2+  A1/2g  1 1
   G2-   A1/2u  1-1


class, symmetry ops, exp(-i*k*taui)
   E2 (+1.00 0.00i)
I1 (+1.00 0.00i)

bnd ndg  eigval E   I
  1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
  3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
  5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
...
...
 97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
121  4 -2.13 3.90-0.00i -0.01-0.00i ??
125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
129  4 -2.332321 3.93+0.00i -0.02+0.00i ??

The corresponding bands in the case.irrepso file:

   104 4  -4.2611650  00  00  00  0
   105 4  -4.2607952  12  1   -2  1   -2  1
   106 4  -4.2607952  12  1   -2  1   -2  1
   107 4  -4.2607912  12  1   -2  1   -2  1
   108 4  -4.2607912  12  1   -2  1   -2  1
   109 4  -4.2593440  00  00  00  0
   110 4  -4.2593440  00  00  00  0


What are the numbers in column 4-7?

Thanks,
Fhokrul

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Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

2019-07-26 Thread Md. Fhokrul Islam

Dear Kyohoon,

Thank you for your time to help me fix the problem. I started from the scratch 
and used joinvec to create single file vector and energy files as you suggested 
but unfortunately, it is still giving me the same error "Segmentation fault 
(core dumped)". I noticed that the case.eigup/dn files, which is created during 
the 'x  w2w' from case.enegysoup/dn files have some problem. I tried different 
k-mesh and each case the eigenvalues at the last k-point of the case.klist file 
is incomplete. I checked the case.energysoup/dn files but there is nothing 
wrong in those files.

I checked in google that core dumped problem is associated with program trying 
to access memory that is not there. But I am not sure why the problem  appears 
only in this particular case.


Regards,
Fhokrul

From: Wien  on behalf of Kyohoon Ahn 

Sent: Friday, July 26, 2019 7:05 AM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Segmentation fault (core dumped) error in w2w with 
spin-orbit

Dear Fhokrul,


Thank you for your kind response :)

Then,,, Shall we try to use "x joinvec" ..?



In my case, the following procedure works fine for me. (without inversion case)



### PART 1. WIEN2K   ###


 \cp case.vns case.vnsup
 \cp case.vns case.vnsdn
 \cp case.vsp case.vspup
 \cp case.vsp case.vspdn

 x kgen -fbz (no shift)

 x lapw1 -up -c -p
 x lapw1 -dn -c -p
 x lapwso -up -c -p

 x joinvec -up -so
 x joinvec -dn -so

# Now we can delete the useless vector files:
# rm *.vectorup* -f
# rm *.vectordn* -f
# rm *.vectorsoup_* -f
# rm *.vectorsodn_* -f




### PART 2. WIEN2WANNIER & WANNIER90 ###


 write_inwf -up
 write_inwf -dn
 write_win -up

 write case.fermiup and case.fermidn

 x wannier90 -pp
 x w2w -up -c -so (Please note that, here should be no "-p" with joinvec)
 x w2w -dn -c -so
 x wannier90 -so




Have a nice day.!

Best regards,


- Kyohoon

2019년 7월 26일 (금) 오전 1:10, Md. Fhokrul Islam 
mailto:fis...@hotmail.com>>님이 작성:
Hi Kyohoon,

1) I think -c switch is default for spin-orbit calculation but I tried both 
with/without -c. Doesn't make any difference.

2) No, there is no case.in1 file, onle case.in1c

3) I did rerun calculation the same way you did but it still doesn't create 
case.amn* or case.mmn* files (these files are empty). It creates the error file 
upw2w.error file right away with single message: "Error in W2W". Again -c 
switch doesn't make any difference.

By the way, these are parallel calculation so I have -p switch in all steps of 
the calculation.


Thanks,
Fhokrul

From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Kyohoon Ahn mailto:butz1...@korea.ac.kr>>
Sent: Thursday, July 25, 2019 8:12 PM
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Segmentation fault (core dumped) error in w2w with 
spin-orbit

Dear Fhokrul,

Your procedure looks fine.



Here I have some questions:

(1) Is there no [-c] in your lapwso ..?

(2) Are there both of [in1] and [in1c] in your directory?
If yes, could you delete the [in1], before the [lapw1~lapwso] ?

(3) Could you try to do [x wannier90 -pp], just before [x w2w] ?
And could you try to use [x w2w -up -c -so], instead of [x w2w -up -so] ?
(<<< I think they are the same,,, but just for checking ...)



Best regards,

- Kyohoon

2019년 7월 25일 (목) 오후 6:49, Md. Fhokrul Islam 
mailto:fis...@hotmail.com>>님이 작성:
Dear Kyohoon,

Thank you for your reply. Our procedure are almost the same. First I use 
prepare_w2wdir [dirrecotry name] and then I initialize the calculation with 
init_w2w -up, so it does all the steps you mentioned both for DFT part and 
Wannier90.

After initialization I run:

x lapw1 -c -up   (my system doesn't have inversion symmetry)
x lapw1 -c -dn

x lapwso -up

x w2w -up -so   ---> job crashes here with core dumped error
x w2w -dn -so

x wannier90 -so

I have used this procedure for several other calculation with different systems
and it worked. But for some reason, for this system it is works only up to 
lapwso.
I will check if they problem goes away with smaller k-mesh.


Regards,
Fhokrul







From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Kyohoon Ahn mailto:butz1...@korea.ac.kr>>
Sent: Thursday, July 25, 2019 3:53 PM
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Segmentation fault (core dumped) error in w2w with 
spin-orbit

Dear Fhokrul,


I also usually do some calculations with [run_lapw -so].
(i.e., not runsp_lapw)

So I may be I can share my experiences.

Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

2019-07-25 Thread Md. Fhokrul Islam

Hi Kyohoon,

1) I think -c switch is default for spin-orbit calculation but I tried both 
with/without -c. Doesn't make any difference.

2) No, there is no case.in1 file, onle case.in1c

3) I did rerun calculation the same way you did but it still doesn't create 
case.amn* or case.mmn* files (these files are empty). It creates the error file 
upw2w.error file right away with single message: "Error in W2W". Again -c 
switch doesn't make any difference.

By the way, these are parallel calculation so I have -p switch in all steps of 
the calculation.


Thanks,
Fhokrul

From: Wien  on behalf of Kyohoon Ahn 

Sent: Thursday, July 25, 2019 8:12 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Segmentation fault (core dumped) error in w2w with 
spin-orbit

Dear Fhokrul,

Your procedure looks fine.



Here I have some questions:

(1) Is there no [-c] in your lapwso ..?

(2) Are there both of [in1] and [in1c] in your directory?
If yes, could you delete the [in1], before the [lapw1~lapwso] ?

(3) Could you try to do [x wannier90 -pp], just before [x w2w] ?
And could you try to use [x w2w -up -c -so], instead of [x w2w -up -so] ?
(<<< I think they are the same,,, but just for checking ...)



Best regards,

- Kyohoon

2019년 7월 25일 (목) 오후 6:49, Md. Fhokrul Islam 
mailto:fis...@hotmail.com>>님이 작성:
Dear Kyohoon,

Thank you for your reply. Our procedure are almost the same. First I use 
prepare_w2wdir [dirrecotry name] and then I initialize the calculation with 
init_w2w -up, so it does all the steps you mentioned both for DFT part and 
Wannier90.

After initialization I run:

x lapw1 -c -up   (my system doesn't have inversion symmetry)
x lapw1 -c -dn

x lapwso -up

x w2w -up -so   ---> job crashes here with core dumped error
x w2w -dn -so

x wannier90 -so

I have used this procedure for several other calculation with different systems
and it worked. But for some reason, for this system it is works only up to 
lapwso.
I will check if they problem goes away with smaller k-mesh.


Regards,
Fhokrul







From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Kyohoon Ahn mailto:butz1...@korea.ac.kr>>
Sent: Thursday, July 25, 2019 3:53 PM
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Segmentation fault (core dumped) error in w2w with 
spin-orbit

Dear Fhokrul,


I also usually do some calculations with [run_lapw -so].
(i.e., not runsp_lapw)

So I may be I can share my experiences.


In my case, the procedure is following:



### PART 1. WIEN2K   ###


 \cp case.vns case.vnsup
 \cp case.vns case.vnsdn
 \cp case.vsp case.vspup
 \cp case.vsp case.vspdn

 x kgen -fbz (no shift)

 x lapw1 -up (and with the additional options from the dayfile)
 x lapw1 -dn
 x lapwso -up



### PART 2. WIEN2WANNIER & WANNIER90 ###


 write_inwf -up
 write_inwf -dn
 write_win -up

 write case.fermiup and case.fermidn

 x wannier90 -pp
 x w2w -so -up
 x w2w -so -dn
 wannier90 -so


The above procedure works fine for me.
Is there any difference from yours?


Have a nice day.!

Best regards,


- Kyohoon

2019년 7월 23일 (화) 오후 3:04, Md. Fhokrul Islam 
mailto:fis...@hotmail.com>>님이 작성:
Hi Wien2k users and developers,

I encountered couple of problems running w2w with SO for a tetragonal Cd3As2 
(with some impurity). I am using Wien2k18.2.

1. This is a non-magnetic system so I did run spin unpolarized calculations (x 
lapw1, x lapwso) following a note by Elias Assmann but it crashes when starts

x w2w -so -up
x w2w -so -dn

It asks for spin-polarized files vspup and vspdn files etc. I have done several 
non-magnetic calculations with exactly the same approach but I didn't have any 
problem before. But for some reason, in this case the upw2w.def and dnw2w.def 
files are just like the way it creates def files for spin-polarized 
calculations. I tried copying .vsp file to vspup and vspdn, and also other 
files to corresponding spin-polarized extension but it didn't work.

2. Because of this problem in (1) I rerun the DFT calculations with 
spin-polarized setting but this time it crashed with the error:

Segmentation fault (core dumped)
Segmentation fault (core dumped)

There are some segmentation fault in 'w2w -so' reported in mailing list in 2016 
but I understood the issue is resolved for later version of w2w. So I am not 
sure why I am getting the error. There is no other error message.

Note that the bandstructure calculation works fine for this system, so the 
problem is something to do with w2w. I am wondering if anyone has encountered 
similar problem or has any suggestion on how to fix it.


Thanks,
Fhokrul
___
Wien

Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

2019-07-25 Thread Md. Fhokrul Islam

Dear Kyohoon,

Thank you for your reply. Our procedure are almost the same. First I use 
prepare_w2wdir [dirrecotry name] and then I initialize the calculation with 
init_w2w -up, so it does all the steps you mentioned both for DFT part and 
Wannier90.

After initialization I run:

x lapw1 -c -up   (my system doesn't have inversion symmetry)
x lapw1 -c -dn

x lapwso -up

x w2w -up -so   ---> job crashes here with core dumped error
x w2w -dn -so

x wannier90 -so

I have used this procedure for several other calculation with different systems
and it worked. But for some reason, for this system it is works only up to 
lapwso.
I will check if they problem goes away with smaller k-mesh.


Regards,
Fhokrul







From: Wien  on behalf of Kyohoon Ahn 

Sent: Thursday, July 25, 2019 3:53 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Segmentation fault (core dumped) error in w2w with 
spin-orbit

Dear Fhokrul,


I also usually do some calculations with [run_lapw -so].
(i.e., not runsp_lapw)

So I may be I can share my experiences.


In my case, the procedure is following:



### PART 1. WIEN2K   ###


 \cp case.vns case.vnsup
 \cp case.vns case.vnsdn
 \cp case.vsp case.vspup
 \cp case.vsp case.vspdn

 x kgen -fbz (no shift)

 x lapw1 -up (and with the additional options from the dayfile)
 x lapw1 -dn
 x lapwso -up



### PART 2. WIEN2WANNIER & WANNIER90 ###


 write_inwf -up
 write_inwf -dn
 write_win -up

 write case.fermiup and case.fermidn

 x wannier90 -pp
 x w2w -so -up
 x w2w -so -dn
 wannier90 -so


The above procedure works fine for me.
Is there any difference from yours?


Have a nice day.!

Best regards,


- Kyohoon

2019년 7월 23일 (화) 오후 3:04, Md. Fhokrul Islam 
mailto:fis...@hotmail.com>>님이 작성:
Hi Wien2k users and developers,

I encountered couple of problems running w2w with SO for a tetragonal Cd3As2 
(with some impurity). I am using Wien2k18.2.

1. This is a non-magnetic system so I did run spin unpolarized calculations (x 
lapw1, x lapwso) following a note by Elias Assmann but it crashes when starts

x w2w -so -up
x w2w -so -dn

It asks for spin-polarized files vspup and vspdn files etc. I have done several 
non-magnetic calculations with exactly the same approach but I didn't have any 
problem before. But for some reason, in this case the upw2w.def and dnw2w.def 
files are just like the way it creates def files for spin-polarized 
calculations. I tried copying .vsp file to vspup and vspdn, and also other 
files to corresponding spin-polarized extension but it didn't work.

2. Because of this problem in (1) I rerun the DFT calculations with 
spin-polarized setting but this time it crashed with the error:

Segmentation fault (core dumped)
Segmentation fault (core dumped)

There are some segmentation fault in 'w2w -so' reported in mailing list in 2016 
but I understood the issue is resolved for later version of w2w. So I am not 
sure why I am getting the error. There is no other error message.

Note that the bandstructure calculation works fine for this system, so the 
problem is something to do with w2w. I am wondering if anyone has encountered 
similar problem or has any suggestion on how to fix it.


Thanks,
Fhokrul
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[Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

2019-07-23 Thread Md. Fhokrul Islam

Hi Wien2k users and developers,

I encountered couple of problems running w2w with SO for a tetragonal Cd3As2 
(with some impurity). I am using Wien2k18.2.

1. This is a non-magnetic system so I did run spin unpolarized calculations (x 
lapw1, x lapwso) following a note by Elias Assmann but it crashes when starts

x w2w -so -up
x w2w -so -dn

It asks for spin-polarized files vspup and vspdn files etc. I have done several 
non-magnetic calculations with exactly the same approach but I didn't have any 
problem before. But for some reason, in this case the upw2w.def and dnw2w.def 
files are just like the way it creates def files for spin-polarized 
calculations. I tried copying .vsp file to vspup and vspdn, and also other 
files to corresponding spin-polarized extension but it didn't work.

2. Because of this problem in (1) I rerun the DFT calculations with 
spin-polarized setting but this time it crashed with the error:

Segmentation fault (core dumped)
Segmentation fault (core dumped)

There are some segmentation fault in 'w2w -so' reported in mailing list in 2016 
but I understood the issue is resolved for later version of w2w. So I am not 
sure why I am getting the error. There is no other error message.

Note that the bandstructure calculation works fine for this system, so the 
problem is something to do with w2w. I am wondering if anyone has encountered 
similar problem or has any suggestion on how to fix it.


Thanks,
Fhokrul
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Re: [Wien] lapwdm error for non-magnetic calculation with SOC

2019-07-15 Thread Md. Fhokrul Islam

Thanks, Prof Blaha for the clarification.

Fhokrul

From: Wien  on behalf of Peter Blaha 

Sent: Monday, July 15, 2019 12:31 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] lapwdm error for non-magnetic calculation with SOC

lapwdm can only be used in a spin-polarized calculation.

Therefore your errors.

However, it is of course possible to "cheat" and copy the
non-spinpolarized files to the spin-polarized ones.
Thus I suppose it is ok.

On 7/15/19 11:36 AM, Md. Fhokrul Islam wrote:
> Hi Prof. Blaha and Wien2k users,
>
> I am trying to run lapwdm to calculate the surface spin components of
> Bi2Se3 doped with non-magnetic impurity (x lapwdm -p -c -so). But the
> job crashes with the error:
>
> forrtl: severe (24): end-of-file during read, unit 19, file
> /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/BiSeSb.vspdn
>
> Since it is a non-magnetic calculation, it has only BiSeSb.vsp file and
> BiSeSb.vspdn and BiSeSb.vspup files are empty. So I am not sure why it
> is trying to read from .vspdn  file.
>
> If I copy .vsp file to .vspdn and run again, it gives a different error:
>
> forrtl: severe (24): end-of-file during read, unit 10, file
> /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/./BiSeSb.vectorso_1dn_1
>
> Again, these .vectorso_1dn_1 files are empty but if I copy .vectorso_1
> to .vectorso_1dn_1 .. etc then it works and creates .scfdm files. But I
> am not sure if this is the right way to do it.
>
> I am wondering if there is a way to fix it without manually copying
> files to dn files.
>
>
> Thanks,
> Fhokrul
>
> ___
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>

--

   P.Blaha
--
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/TC_Blaha
--
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[Wien] lapwdm error for non-magnetic calculation with SOC

2019-07-15 Thread Md. Fhokrul Islam

Hi Prof. Blaha and Wien2k users,

I am trying to run lapwdm to calculate the surface spin components of Bi2Se3 
doped with non-magnetic impurity (x lapwdm -p -c -so). But the job crashes with 
the error:

forrtl: severe (24): end-of-file during read, unit 19, file 
/lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/BiSeSb.vspdn

Since it is a non-magnetic calculation, it has only BiSeSb.vsp file and 
BiSeSb.vspdn and BiSeSb.vspup files are empty. So I am not sure why it is 
trying to read from .vspdn  file.

If I copy .vsp file to .vspdn and run again, it gives a different error:

forrtl: severe (24): end-of-file during read, unit 10, file 
/lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/./BiSeSb.vectorso_1dn_1

Again, these .vectorso_1dn_1 files are empty but if I copy .vectorso_1 to 
.vectorso_1dn_1 .. etc then it works and creates .scfdm files. But I am not 
sure if this is the right way to do it.

I am wondering if there is a way to fix it without manually copying files to dn 
files.


Thanks,
Fhokrul
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Re: [Wien] (no subject)

2018-04-25 Thread Md. Fhokrul Islam

Hi,

If a system doesn't have inversion symmetry then you need to add -c switch.
Try, ' x lapw1 - c -band'.


best,
Fhokrul

From: Wien  on behalf of Riyajul Islam 

Sent: Wednesday, April 25, 2018 1:12 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)

Dear WIEN2K developers,
I am running wien version 17.1 with operating system Centos7. The purpose of my 
calculations is to get the ZnS bandstucture. Electron density and DOS 
calculations were successful, when it comes to bandstructure I am unable to run 
"x lapw1 -band" and I am getting the following error message:


forrtl: severe (24): end-of-file during read, unit 5, file 
/home/dipraj/dipraj.in1c
Image  PCRoutineLineSource
lapw1c 0046C71E  Unknown   Unknown  Unknown
lapw1c 0049FE15  Unknown   Unknown  Unknown
lapw1c 004428C4  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 00416B86  gtfnam_89  
gtfnam_tmp_.F
lapw1c 004333FD  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040471E  Unknown   Unknown  Unknown
libc-2.17.so   2B311DF79C05  __libc_start_main 
Unknown  Unknown
lapw1c 00404629  Unknown   Unknown  Unknown
0.006u 0.007s 0:00.01 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed



Please help me with this issue and kindly give me a solution for it.


Thanks

Riyajul Islam

NIT Nagaland
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Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

2018-04-19 Thread Md. Fhokrul Islam


Hi Gavin,

The compilation was done with -O0 option. I guess the problem is something else.


Thanks,
Fhokrul






From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo 
<gs...@crimson.ua.edu>
Sent: Thursday, April 19, 2018 12:26 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] 'LAPW2: semicore band-ranges too large error' for 
spin-orbit calculation


Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are more 
stable as I mentioned before [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html ].


I would probably try the Update 2, Update 4, or try compiling with -O0 as Intel 
suggested on the webpage:


https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3


However, as Prof. Blaha and you have hinted at, the problem may be more likely 
coming from something else:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html

Kind Regards,

Gavin

On 4/19/2018 2:45 AM, Md. Fhokrul Islam wrote:
Hi Gavin,

Thank you very much for detailed explanation. I am indeed using intel 
2016.0.3.210. Could you please let me know which version is the least buggy 
version?

I am not sure if the problem is with lapwso. All the output files from lapw1 
and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 files have only 
these lines:

--
case.scf2up

   TEMP.-SMEARING WITH0.00500 Ry
  -S / Kb   =  -5.64060904
  -(T*S)/2  =  -0.00705076
  Chem Pot  =   0.25857200
 Bandranges (emin - emax) and occupancy:
:WARN :BAN1:   1   -9.849452   -7.837911  1.



It is bit confusing for me that I am encountering this problem only for this 
system. As I mentioned in my previous message, I have worked with different 
systems with spin-orbit coupling (some supercells containing more than 250 
atoms) but I didn't have problem with this version of intel.


Thanks,
Fhokrul
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Re: [Wien] lapwso_mpi error

2016-11-11 Thread Md. Fhokrul Islam

Hi Prof. Blaha,


I have repeated the calculation as you suggested. I have used current work 
directory

as SCRATCH but I got the same error. I don't see anything wrong with lapw1. The

vector and eigenvalues files are there for both up and dn spin and the length of

error files is non-zero only for lapwso.error. I didn't get also any error 
message

due to disk space  in the output error file.  So I am not sure what is causing 
the error.

Please let me know if I need to check anything else.


Thanks,

Fhokrul



From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha 
<pbl...@theochem.tuwien.ac.at>
Sent: Friday, November 11, 2016 6:34 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapwso_mpi error

At first I would have guessed that you run out of memory (need more
cores for 300 atom cells). However, the error message points to the fact
that already lapw1 had a problem. Disk space ?? Or the scratch file
system was changed on your batch job 

Try to repeat it with lapw1/lapwso in the same batch job.

Am 11.11.2016 um 01:50 schrieb Md. Fhokrul Islam:
> Hi Prof. Blaha and Wien2k users,
>
>
> I am trying to run a spin-orbit calculation for an impurity problem
> with a  surface supercell
>
> containing 360 atoms. lapw1 worked fine but lapwso crashed with the
> following error message.
>
> Could you please let me know how to fix it.
>
>
>
> 1. case.dayfile:
>
>
>>   lapwso -up  -p -c   (00:53:15) running LAPWSO in parallel mode
> **  LAPWSO crashed!
> 1228.960u 24.221s 21:17.83 98.0%0+0k 7280+7712io 19pf+0w
> error: command
> /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-iomkl/lapwsopara -up -c
> lapwso.def   failed
>
>>   stop error
>
>
> 2. lapwso.error:
>
>
> **  Error in Parallel LAPWSO
> **  Error in Parallel LAPWSO
>
>
> 3. output error file:
>
>
> forrtl: severe (24): end-of-file during read, unit 9, file
> /local/slurmtmp.287632/3Mn.vectordn_1
> Image  PCRoutineLine
>  Source
> lapwso_mpi 004634E3  Unknown   Unknown  Unknown
> lapwso_mpi 0047F3C4  Unknown   Unknown  Unknown
> lapwso_mpi 0042BA1F  kptin_ 56  kptin.F
> lapwso_mpi 00431566  MAIN__523  lapwso.F
> lapwso_mpi 0040B3EE  Unknown   Unknown  Unknown
> libc.so.6  2B4243E6BB15  Unknown   Unknown  Unknown
> lapwso_mpi 0040B2E9  Unknown   Unknown  Unknown
>
>
>
> Thanks,
> Fhokrul
>
>
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Messages by Thread [Wien] convert to grace file ‪Amir lot‬ ‪ Re: [Wien] convert 
to grace file Peter Blaha; Re: [Wien] convert to grace file ‪Amir lot‬ ‪



>

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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The program package WIEN2k allows to perform electronic structure calculations 
of solids using density functional theory (DFT). It is based on the 
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[Wien] Running parallel job with Slurm+intel mpi

2016-06-09 Thread Md. Fhokrul Islam

Dear Wien2k users,


 I am trying to do some calculation with a large system with mpi version 
but having problem with

running the job. I have compiled Wien2k 14.2 with intel libraries and have 
generated all mpi executables.

But our system requires us to use srun instead of mpirun. So I have changed 
parallel options to


srun -n _NP_ -machinefile _HOSTS_ _EXEC_.


I also have tried other options that I saw in the mailing list


srun -n _NP_


but that didn't work. No new files are created and the dayfile is stuck

in lapw0.


case.dayfile:
--
Calculating GaAs in /lunarc/nobackup/users/eishfh/WIEN2k/test/GaAs
on au054 with PID 189944
using WIEN2k_14.2 (Release 15/10/2014) in 
/lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-mpi


start   (Thu Jun  9 13:14:39 CEST 2016) with lapw0 (100/99 to go)

cycle 1 (Thu Jun  9 13:14:39 CEST 2016) (100/99 to go)

>   lapw0 -p(13:14:39) starting parallel lapw0 at Thu Jun  9 13:14:39 CEST 
> 2016
 .machine0 : 4 processors
---


I understood from the userguide that the -p option in runsp_lapw picks up

mpi version depending on the form of the .machines file. Here is the

.machines file that I have used for this test calculation.


#
lapw0:au165 au165 au165 au165
1:au165 au165 au165 au165
granularity:1
extrafine:1
lapw2_vector_split:2

So I am wondering if anyone can tell me how can I fix the problem.


Thanks,

Fhokrul

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[Wien] Reg: orbital magnetic moment

2011-07-29 Thread Md. Fhokrul Islam


Hi,

Do the following steps and it will work:

Step 1: Add case.indmc file. Here is a sample for calculating orbital moments 
for
   two atoms. For the 1st atom it will calculate moment of d orbital 
and for
   the 2nd atom it will calculate moments of p and d orbitals.

case.indmc

-9. Emin cutoff energy

 2  number of atoms for which density matrix is calculated

 1   1   2index of 1st atom, number of L's, L1
 2   2   1  2index of 2nd atom, number of L's, L1

 1   3 r-index, (l,s)index
 


Step 2: Do scf calculations with spin-orbit
 
  runsp_lapw -so

Step 2: After SO calculation is converged do 
 
  x lapwdm -c -so -up

The result will be in case.scfdmup

  
Best,
Fhokrul




 Date: Fri, 29 Jul 2011 13:05:36 +0530
 From: swetarekharam at gmail.com
 To: wien-request at zeus.theochem.tuwien.ac.at; wien at 
 zeus.theochem.tuwien.ac.at
 Subject: [Wien] Reg: orbital magnetic moment
 
 Dear  User
 
 
   I am using WIEN2k and I got some error. I am trying to calculate the
 orbital magnetic moment and for that I am
   using the command to run the calculation with Spin orbit coupling like
   runsp_lapw -so -dm
   But after executing this command I am getting the error
   stop error: the required input file case.indmc for the next step could
   not be found
please give suggestion in this regards
   --
 
 -- 
 Swetarekha Ram,
 Research Scholar,
 Dept. of Physics,
 IIT Hyderabad.
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[Wien] difference in forces from mini and scf calculations

2011-06-22 Thread Md. Fhokrul Islam


Hi Marks,

  Thanks for your reply. Let me clarify my question little bit more. 

1) I have optimized the slab using mini. 

2) I have took this optimized case.struct file from mini calculation, 
initialized  
a job for wein2k and run scf calculation.

But when I check the force on the same atom here is what I get.

case-1: From mini calculation: 
grep :FGL073 *mini|tail -1
:FGL073:  73.ATOM 0.23300 0.04550 4.37850 
total forces

case-2: From scf calculation: 
grep :FGL073 *scf | tail -1
:FGL073:  73.ATOM-1.72550-0.17150  -301.07700 
partial forces

My question is why there is difference in force even though in both cases I am 
using the same
structure. In the 2nd case, I have slightly larger RMT and k points. Is it the 
reason for this 
difference or I am comparing totally different things.

Thanks,
Fhokrul


Date: Tue, 21 Jun 2011 22:18:38 -0500
From: l-ma...@northwestern.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] difference in forces from mini and scf calculations

You do not provide enough information, so all amyone can do is guess.
My guess: you are confusing the valence corrected forces (total at the end of 
case.scfm) and the uncorrected forces (partial). Mini works with the corrected 
forces.
On Jun 21, 2011 8:40 PM, Md. Fhokrul Islam fislam at hotmail.com wrote:
 
 Hi Prof Blaha,
 
 I optimized a slab using mini and it worked fine (forces on atoms were 
 reasonably small) . 

 But when I used the optimized structure from mini calculations and run scf 
 calculations (with 
 energy and charge convergence) the forces on atoms increases even after 
 energy is converged. 
 So my questions are:

 
 1. why forces increases even though I am using exactly the same structure 
 from mini calculations?
 
 2. how does it effect the calculated properties such as DOS, magnetic 
 moments? I mean should I

 trust these numbers that I have calculated from scf calculations?
 
 I have tried looking for the answer in the mailing list but unfortunately I 
 couldn't find one. I would
 appreciate any comment from you.

 
 
 Thanks,
 Fhokrul
 
 


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[Wien] orbital moment

2011-05-04 Thread Md. Fhokrul Islam

Hi Prof. Blaha,

 Thank you very much for the clarification.

Fhokrul

 Date: Wed, 4 May 2011 11:25:39 +0200
 From: pblaha at theochem.tuwien.ac.at
 To: wien at zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] orbital moment

 Please check the scf file of the second method. Besides

 :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796

 You also have lines

 :POM002UP:Partial ORBITAL MOMENT in global orthog. system= -0.00015 -0.00015 
 -0.00015
 :POM002DN:Partial ORBITAL MOMENT in global orthog. system=  0.41806  0.41806  
 0.41806

 :ORB002:  ORBITAL MOMENT:  0.41792  0.41792  0.41792 PROJECTION ON M  0.72386

 Obviously, for each state (which contains spin-up AND dn components after 
 lapwso), the
 two spin-parts are projected out and the orbital moment is calculated 
 separately for
 both spin contributions.

 The first method gives only the projection on M.

 Am 03.05.2011 15:42, schrieb Md. Fhokrul Islam:
  Hi Prof Blaha,

  Thank you for your suggestions on orbital moment of the empty states and
  I am working on it now. But I have still problem with the interpretation of 
  up and
  down orbital moments in the case.scfdmup file. I followed your suggestion 
  and
  have calculated orbital moment with 'method 1' after 2nd scf cycle but I 
  have got
  exactly the same result. So I couldn't figure out the correspondence between
  method 1 and method 2 as I mentioned in my previous email (below).

  case.scfdmup:

  Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r) = I
  Xls(l,s) = L(dzeta)
  c= 1.0
  atom L up dn total
  :XOP006 2 -0.8 0.02528 0.02519 0.0

  I think there may be some confusion about my earlier question. My question 
  was
  what these up and down in case.scfdmup file means? Does it mean lapwdm is
  calculating orbital moment operator parallel (up) and anti-parallel (down) 
  to
  magnetization direction?

  Thanks again for your help.

  Fhokrul

Date: Tue, 3 May 2011 07:30:10 +0200
From: pblaha at theochem.tuwien.ac.at
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] orbital moment

Calculate also after the second scf cycle the orbital moment with 
  method 1.
You will see its correspondence.

In addition, check the scf file for details. Also there the components 
  are decomposed
into spin-up and dn.

For empty states: lapwdm uses the weights (occupations) from lapw2.

Thus you can eg. increase the number of electrons in case.in2c, run
x lapw2 -so -up and then lapwdm
to get the moments up to higher energies,

Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam:
 Hi Prof. Blaha,

 I am trying to calculate orbital moments and I have couple of 
  questions.
 I have done the calculations in two different ways following the user 
  guide.

 Method 1: GGA+SO

 I setup the case.indmc file for the the atom I am interested in and run
 scf cycles and

 x lapwdm -c -so -up

 The output file (case.scfdmup) shows

 atom L up dn total
 :XOP006 2 -0.8 0.02528 0.02519 0.0

 Method 2: GGA+U+SO

 I added U to the same atom above and run scf cycle. When I grep 
  orbital moment I get,

 :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 
  0.00796

 Clearly, in the 2nd method it calculates components of orbital moment 
  along with
 projection of the moment along magnetization direction, which in my 
  case is 100.
 My question is what it calculates in method 1? What does it mean by 
  up/dn? Is it
 calculating total moment (sum of Lx, Ly, Lz) and taking the projection 
  parallel (up)
 and anti-parallel (dn) to magnetization direction?

 My final question is how can I calculate orbital moment of empty 
  states? Is there any
 note where I can find these calculations with some detail?

 Thank you,
 Fhokrul

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[Wien] orbital moment

2011-05-03 Thread Md. Fhokrul Islam

Hi Prof Blaha,

Thank you for your suggestions on orbital moment of the empty states and
I am working on it now. But I have still problem with the interpretation of up
and
down orbital moments in the case.scfdmup file. I followed your suggestion and
have calculated orbital moment with 'method 1' after 2nd scf cycle but I have
got
exactly the same result. So I couldn't figure out the correspondence between
method 1 and method 2 as I mentioned in my previous email (below).

case.scfdmup:

Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000
Calculation of X, X=c*Xr(r)*Xls(l,s)
Xr(r)= I
Xls(l,s) = L(dzeta)
c= 1.0
atom Lup dn total
:XOP006 2-0.8 0.02528 0.02519 0.0

I think there may be some confusion about my earlier question. My question was
what these up and down in case.scfdmup file means? Does it mean lapwdm is
calculating orbital moment operator parallel (up) and anti-parallel (down) to
magnetization direction?

Thanks again for your help.

Fhokrul

Date: Tue, 3 May 2011 07:30:10 +0200
From: pblaha at theochem.tuwien.ac.at
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] orbital moment

Calculate also after the second scf cycle the orbital moment with method 1.
You will see its correspondence.

In addition, check the scf file for details. Also there the components are
decomposed
into spin-up and dn.

For empty states: lapwdm uses the weights (occupations) from lapw2.

Thus you can eg. increase the number of electrons in case.in2c, run
x lapw2 -so -up and then lapwdm
to get the moments up to higher energies,

Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam:
Hi Prof. Blaha,

I am trying to calculate orbital moments and I have couple of questions.
I have done the calculations in two different ways following the user guide.

Method 1: GGA+SO

I setup the case.indmc file for the the atom I am interested in and run
scf cycles and

x lapwdm -c -so -up

The output file (case.scfdmup) shows

atom L up dn total
:XOP006 2 -0.8 0.02528 0.02519 0.0

Method 2: GGA+U+SO

I added U to the same atom above and run scf cycle. When I grep orbital
moment I get,

:ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796

Clearly, in the 2nd method it calculates components of orbital moment along
with
projection of the moment along magnetization direction, which in my case is
100.
My question is what it calculates in method 1? What does it mean by up/dn?
Is it
calculating total moment (sum of Lx, Ly, Lz) and taking the projection
parallel (up)
and anti-parallel (dn) to magnetization direction?

My final question is how can I calculate orbital moment of empty states? Is
there any
note where I can find these calculations with some detail?

Thank you,
Fhokrul

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email: pblaha at theochem.tuwien.ac.at
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[Wien] orbital moment

2011-05-02 Thread Md. Fhokrul Islam


Hi Prof. Blaha,

I am trying to calculate orbital moments and I have couple of questions.
I have done the calculations in two different ways following the user guide.

Method 1: GGA+SO 

I setup the case.indmc file for the the atom I am interested in and run
scf cycles and

x lapwdm -c -so -up

The output file (case.scfdmup) shows

  atom  L  updn   total
:XOP006  2-0.8 0.02528 0.02519 0.0

Method 2: GGA+U+SO

I added U to the same atom above and run scf cycle. When I grep orbital moment 
I get, 

:ORB006:  ORBITAL MOMENT:  0.00796  0.0  0.0  PROJECTION ON M  0.00796

Clearly, in the 2nd method it calculates components of orbital moment along with
projection of the moment along magnetization direction, which in my case is 
100.
My question is what it calculates in method 1? What does it mean by up/dn? Is it
calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel 
(up) 
and anti-parallel (dn) to magnetization direction?

My final question is how can I calculate orbital moment of empty states? Is 
there any
note where I can find these calculations with some detail?


Thank you,
Fhokrul


  
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[Wien] problem with initso

2010-11-01 Thread Md. Fhokrul Islam


Hi Prof Blaha,

I am having some touble initializing job with spin-orbit coupling. I am 
running a spin polarized
job for a 96 atom surface supercell. After converging calculation without 
spin-orbit I tried to
initialize job with initso using both versions 10.1 and 9.2. While it works for 
some cases but for most
cases I got the same error message shown below. I have done spin-obit 
calculation before for smaller 
systems and never had any problem with initso. So I would appreciate if you 
could let me know how 
to fix this problem.


Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
   90.090.01.57079632679490  T
   1.00   0.000E+000  0.000E+000
  6.123233995736766E-017   1.00   0.000E+000
  6.123233995736766E-017  6.123233995736766E-017   1.00 
forrtl: severe (64): input conversion error, unit 21, file 
/home/eisfh/WIEN2k/Surface/MnSurf/fMn110/so_test/fMn110/fMn110.struct_so
Image PC   RoutineLine  
Source 
symmetso   004B65C1  Unknown   Unknown  Unknown
symmetso   004B5595  Unknown   Unknown  Unknown
symmetso   0048427A  Unknown   Unknown  Unknown
symmetso   0047AEF2  Unknown   Unknown  Unknown
symmetso   0047A721  Unknown   Unknown  Unknown
symmetso   0043F396  Unknown   Unknown  Unknown
symmetso   0041AC99  Unknown   Unknown  Unknown
symmetso   00405640  Unknown   Unknown  Unknown
symmetso   0040340C  Unknown   Unknown  Unknown
libc.so.6  0033E881D994  Unknown   Unknown  Unknown
symmetso   00403319  Unknown   Unknown  Unknown
13.330u 6.481s 0:35.97 55.0%0+0k 0+0io 0pf+0w
error: command   /home/eisfh/Wien2k_09.2/symmetso symmetso.def   failed


Thanks,
Fhokrul

  
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[Wien] wavefunctions of the empty states

2010-10-20 Thread Md. Fhokrul Islam


Dear Wien users,

 I am trying to calculate the wavefunctions of the states above the Fermi 
level. I have got the 
case.almblm and case.radwf files as suggested in the user guide and mailing 
list. While the case.output1
file lists 36 eigenvalues within the the energy range at the gamma point, the 
case.almblm file lists
the alm, blm coefficients for first 14 eigenvalues ie upto Fermi level. I would 
appreciate if anyone
can suggest me how to get the coeffcients for the states above the Fermi level.

 I have a second question about the weight in the 4th line of the 
case.almblm file. Should I multiply the
wavefunction with this number?

Thanks,
Fhokrul

case.output1

 K=   0.0   0.0   0.01
  MATRIX SIZE  368  WEIGHT= 1.00  PGR:
 EIGENVALUES ARE:
 -2.2349305   -2.2349305   -2.2349305   -2.2342011   -2.2342011
 -0.7363692   -0.7363692   -0.7363692   -0.7306000   -0.7306000
 -0.58670020.34900540.34900540.34900540.3870621
  0.62383290.62383290.62383290.90868191.0965457
  1.09654571.19962411.19962411.19962411.4202977
  2.24919802.24919802.24919802.32131252.3213125
  2.32131252.32491592.32491592.32491592.4093777
  2.4093777


Fermi Energy: 0.34910

case.almblm:

  K-POINT:  0.00  0.00  0.00   368  36   1
   1   1  14  jatom,nemin,nemax
   1   ATOM
   1  1.2498000E-004  NUM, weight
   0   0   1  0.26357748E-15  0.59752874E-150.13050887E-14  0.58911967E-15  
  0.E+00  0.E+000.E+00  0.E+00
0.E+00  0.E+00
   1  -1   2  0.24115384E-02 -0.23055878E-02   -0.48604812E-02  0.46469367E-02  
  0.E+00  0.E+000.E+00  0.E+00
0.E+00  0.E+00
   1   0   3  0.58632206E-02 -0.96192446E-02   -0.11817383E-01  0.19387690E-01  
  0.E+00  0.E+000.E+00  0.000
  
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[Wien] core charge leakage in wien2k_10.1

2010-09-07 Thread Md. Fhokrul Islam


Dear Wien2k users,

 I am having some problem initializing a job with the latest version of 
Wien2k. I did not have this
problem with version 9.2. I have used exactly the same case.struct file that I 
have used before but
with 10.1 it keeps giving me the following warning message. 
 
WARNING: R0
for atom  1 Z= 31.00 too big WARNING: R0 for atom -2 Z= 31.00 too big 
WARNING:
R0 for atom -3 Z= 31.00 too big WARNING: R0 for atom 4 Z= 26.00 too big 
WARNING: R0 for atom -5 Z= 31.00 too big WARNING: R0 for atom -6 Z= 31.00 too
big 
WARNING: R0 for atom -7 Z= 33.00 too big WARNING: R0 for atom -8 Z= 33.00
too big 
WARNING: R0 for atom -9 Z= 33.00 too big WARNING: R0 for atom -10 Z=
33.00 too big

Check
Fe111.outputst for which atom/states the core-leakage occurs and rerun lstart
with 
lower core-seperation energy (or increase RMT)

 

TOTAL
CORE-CHARGE: 18.00

 TOTAL CORE-CHARGE INSIDE SPHERE: 17.998823

 TOTAL CORE-CHARGE OUTSIDE SPHERE:   0.001177


I can't increase the RMT since I already have used the largest possible value 
but I am not sure how 
much I should change the core separation energy. I would appreciate if anyone 
can explain me why 
this warning appears in the new version only.

Thanks,
Fhokrul



  
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[Wien] core charge leakage in wien2k_10.1

2010-09-07 Thread Md. Fhokrul Islam


Hi Stefaan,

 Thanks. I did notice the warning about R0 and before I sent my earlier 
email I reduced it to 
0.8 from the defalt value 0.0001 but the warning persited. But now I have 
reduced it 
further to 0.1 and its working.  

Thanks again,
Fhokrul



 Date: Tue, 7 Sep 2010 15:20:31 +0200
 From: Stefaan.Cottenier at UGent.be
 To: wien at zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] core charge leakage in wien2k_10.1
 
 
 This error message is perhaps a bit misleading. Note that the actual 
 message is about R0, not about RMT:
 
  WARNING: R0 for atom  1 Z= 31.00 too big
 
 Stefaan
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[Wien] symmetry dependence of energy

2010-04-28 Thread Md. Fhokrul Islam


Dear Wien2k users,

Does the energy of a system should depend on how many symmetry operations
I am using for the calculation even if the number of k-points in the full 
Brillouin
zone is same for all cases? I mean if I do a calculation with 4 symmetry 
operations
and 100 k points in the full zone and repeat the calculation with no symmetry 
with
100 k points, should I get the same energy or not?


Thanks,
Fhokrul

  
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[Wien] problem with DOS calculations

2010-02-26 Thread Md. Fhokrul Islam

Dear Dr Blaha and Dr Cottenier,

Thanks for your suggestions. I think I have enough information to get the
job done.

Fhokrul

Date: Thu, 25 Feb 2010 17:44:14 +0100
From: pblaha at theochem.tuwien.ac.at
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] problem with DOS calculations

I guess we had these questions before.

The TETRAHEDRON method calculates the DOS band by band.
With one k-point a band consists only of ONE energy and thus would give a
delta function. In other words: even if your eigenvalues are at 0.09
(band 1) and 0.11
(band 2), the DOS from tetra at 0.1 is exactly zero (while the integrated
DOS (see Stefaans comment)
will increase by 2 electrons for the energies 0.099 and 0.100.

For one k-point, one needs a histogramm method, i.e. you should specify an
energy mesh (eg. 0.005 Ry),
then take case.energy (or case.qtl) and then simply count the eigenvalues
in each interval (remember,
the DOS is the number of states/energy intervall). Finally you may smoothen
the curve and put some
gauss broadening on it.

Stefaan Cottenier schrieb:

Addendum: you can take the intermediate output, put them into a
spreadsheet such as Excel and plot the dos yourself with some
broadening -- it works but is not so convenient.

Two comments on this:

1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG)

2) there is a very robust integration of the DOS plotted in
case.outputt. Even if the energy step is too large to see a spike, it
will appear clearly as a sudden jump of the integrated value.

Stefaan
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[Wien] problem with DOS calculations

2010-02-25 Thread Md. Fhokrul Islam


Dear Wien2k users,

I am trying to calculate DOS for a surface supercell but I am not sure why 
case.dos1evup file
shows only zeros in the columns for density of states. I have calculated DOS 
many times before
without any problem for bulk system. In my surface calculation I have used MPI 
version of wien2k 
and have only one k-point. I have used the following steps as usual,

x lapw2 -c -qtl -p -up
x lapw2 -c -qtl -p -dn

edited case.int file

x tetra -up
x tetra -dn

I have tried different range of energies in case.int file but couldn't make it 
work. I would appreciate 
if anyone can tell me how to solve this problem or whether there is a problem 
in calculating DOS
for only one k-point.

Thanks,
Fhokrul
  
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[Wien] problem with DOS calculations

2010-02-25 Thread Md. Fhokrul Islam

Hi David,

Thanks for your quick reply. In my calculations I have thousands of
energies
(the basis size in my calculations was about 16000) and so I thought if I adjust
dE in case.int then I should be able to capture those energies even if I use
only
one k-point. For example say at gamma point there are ten energies within 1 eV
of Fermi level and if I set my window in case.int file within that range, I
should
be able to see this number in case.dos file. I have tried different energy
range
and dE values but case.dos file in all cases show zeros in the column for total
DOS. Is my argument right?

Thanks again,
Fhokrul

Date: Thu, 25 Feb 2010 13:38:51 +
From: dat36 at cam.ac.uk
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] problem with DOS calculations

Dear Fhokrul,

With only one k-point you should only have a discrete set of energies.
Therefore I think the DOS would be a set of delta functions. Your energy
resolution in case.int is unlikely to capture them.

Best,
David.

Md. Fhokrul Islam wrote:
Dear Wien2k users,

I am trying to calculate DOS for a surface supercell but I am not
sure why case.dos1evup file
shows only zeros in the columns for density of states. I have
calculated DOS many times before
without any problem for bulk system. In my surface calculation I have
used MPI version of wien2k
and have only one k-point. I have used the following steps as usual,

x lapw2 -c -qtl -p -up
x lapw2 -c -qtl -p -dn

edited case.int file

x tetra -up
x tetra -dn

I have tried different range of energies in case.int file but couldn't
make it work. I would appreciate
if anyone can tell me how to solve this problem or whether there is a
problem in calculating DOS
for only one k-point.

Thanks,
Fhokrul

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Wien at zeus.theochem.tuwien.ac.at
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--
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/

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[Wien] Fwd: MPI segmentation fault

2010-01-30 Thread Md. Fhokrul Islam


Hi Marks,

   In addition to what I have sent in my previous email, I would like to 
mention that
if I use 8 processors instead of 4 processors, I get the segmentation error at 
lapw0.

Thanks,
Fhokrul 


From: fis...@hotmail.com
To: wien at zeus.theochem.tuwien.ac.at
Date: Sat, 30 Jan 2010 18:51:59 +
Subject: Re: [Wien] Fwd: MPI segmentation fault













Hi Marks,

I have followed your suggestions and have used openmpi 1.4.1 compiled with 
icc.
I also have compiled fftw with cc instead of gcc and recompiled Wien2k with 
mpirun option
in parallel_options:

current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -x LD_LIBRARY_PATH
 
Although I didn't get segmentation fault but the job still crashes at lapw1 
with a different error 
message. I have pasted case.dayfile and case.error below along with ompi_info 
and stacksize
info. I am not even sure where to look for the solution. Please let me know if 
you have any
suggestions regarding this MPI problem.

Thanks,
Fhokrul 

case.dayfile:

cycle 1 (Sat Jan 30 16:49:55 CET 2010)  (200/99 to go)

   lapw0 -p(16:49:55) starting parallel lapw0 at Sat Jan 30 16:49:56 CET 
 2010
 .machine0 : 4 processors
1863.235u 21.743s 8:21.32 376.0%0+0k 0+0io 1068pf+0w
   lapw1  -c -up -p(16:58:17) starting parallel lapw1 at Sat Jan 30 
 16:58:18 CET 2010
-  starting parallel LAPW1 jobs at Sat Jan 30 16:58:18 CET 2010
running LAPW1 in parallel mode (using .machines)
1 number_of_parallel_jobs
 mn117.mpi mn117.mpi mn117.mpi mn117.mpi(1) 1263.782u 28.214s 36:47.58 
58.5%0+0k 0+0io 49300pf+0w
**  LAPW1 crashed!
1266.358u 37.286s 36:53.31 58.8%0+0k 0+0io 49425pf+0w
error: command   /disk/global/home/eishfh/Wien2k_09_2/lapw1cpara -up -c 
uplapw1.def   failed

Error file:

 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
--
mpirun noticed that process rank 0 with PID 8837 on node mn117.local exited on 
signal 9 (Killed).


[eishfh at milleotto
s110]$ ompi_info

 Package: Open MPI
root at milleotto.local Distribution

Open MPI: 1.4.1

  Prefix:
/sw/pkg/openmpi/1.4.1/intel/11.1

 Configured architecture:
x86_64-unknown-linux-gnu

  Configure host: milleotto.local

   Configured by: root

   Configured on: Sat Jan 16 19:40:36
CET 2010

  Configure host: milleotto.local

  Built host: milleotto.local

Fortran90 bindings
size: small

  C compiler: icc

 C compiler absolute:
/sw/pkg/intel/11.1.064//bin/intel64/icc

C++ compiler: icpc

   C++ compiler absolute:
/sw/pkg/intel/11.1.064//bin/intel64/icpc

  Fortran77 compiler: ifort

  Fortran77 compiler abs:
/sw/pkg/intel/11.1.064//bin/intel64/ifort

  Fortran90 compiler: ifort

  Fortran90 compiler abs:
/sw/pkg/intel/11.1.064//bin/intel64/ifort


stacksize:



 [eishfh at milleotto s110]$ ulimit -a

core file size  (blocks, -c) 0

data seg size   (kbytes, -d) unlimited

scheduling
priority (-e) 0

file size   (blocks, -f) unlimited

pending signals (-i) 73728

max locked
memory   (kbytes, -l) 32

max memory size (kbytes, -m) unlimited

open files  (-n) 1024

pipe size(512 bytes, -p) 8

POSIX message
queues (bytes, -q) 819200

real-time
priority  (-r) 0

stack size  (kbytes, -s) unlimited

cpu time   (seconds, -t) unlimited

max user
processes  (-u) 73728

virtual memory  (kbytes, -v) unlimited

file locks  (-x) unlimited





 
 In essence, you have a mess and you are going to have to talk to your
 sysadmin (hikmpn) to get things sorted out. Issues:
 
 a) You have openmpi-1.3.3. This works for small problems, fails for
 large ones. This needs to be updated to 1.4.0 or 1.4.1 (the older
 versions of openmpi have bugs).
 b) The openmpi was compiled with ifort 10.1 but you are using 11.1.064
 for Wien2k -- could lead to problems.
 c) The openmpi was compiled with gcc and ifort 10.1, not icc and ifort
 which could lead to problems.
 d) The fftw library you are using was compiled with gcc not icc, this
 could lead to problems.
 e) Some of the shared libraries are in your LD_LIBRARY_PATH, you will
 need to add -x LD_LIBRARY_PATH to how mpirun is called (in
 $WIENROOT/parallel_options) -- look at man mpirun.
 f) I still don't know what the stack limits are on your machine --
 this can lead to severe problems in lapw0_mpi

  
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[Wien] Fwd: MPI segmentation fault

2010-01-30 Thread Md. Fhokrul Islam


Marks,

   Thanks again for your quick reply. You are probably right that its a memory 
problem since 
the system I am using for testing my jobs has very low memory (only 1GB per 
processor).
I will try to run the job in a better machine (4GB per processor) that is 
available in our system. 

Best,
Fhokrul


 Date: Sat, 30 Jan 2010 16:11:07 -0600
 From: L-marks at northwestern.edu
 To: wien at zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] Fwd: MPI segmentation fault
 
 OK, looks like you have cleaned up many of the issues. The SIGSEV is
 (I think) now one of two things:
 
 a) memory limitations (how much do you have, 8Gb or 16-24 Gb ?)
 
 While the process is running do a top and see how much memory is
 allocated and whether this is essentially all. If you have ganglia
 available you can use this to see readily. Similar information is also
 available in  cat /proc/meminfo or using the nmon utility from IBM
 (google it, it is easy to compile). I suspect that you are simply
 running out of memory, running too many tasks at the same time on one
 machine -- you would need to use more machines so the memory usage on
 any one is smaller.
 
 b) stacksize issue (less likely)
 
 This is an issue with openmpi, see
 http://www.open-mpi.org/community/lists/users/2008/09/6491.php . In a
 nutshell, the stacksize limit is not an environmental parameter and
 there is no direct way to set it correctly with openmpi except to use
 a wrapper. I have a patch for this, but lets' try something simpler
 first (which I think is OK, but I might have it slightly wrong).
 
 * Create a file called wrap.sh in your search path (e.g. ~/bin or even
 $WIENROOT) and put in it
 #!/bin/bash
 source $HOME/.bashrc
 ulimit -s unlimited
 #write a line so we know we got here
 echo Hello Fhorkul
 $1 $2 $3 $4
 
 * Do a chmod a+x wrap.sh (appropriate location of course)
 
 * Edit parallel_options in $WIENROOT so it reads
 setenv WIEN_MPIRUN mpirun -x LD_LIBRARY_PATH -x PATH -np _NP_
 -machinefile _HOSTS_ wrap.sh _EXEC_
 
 This does the same as is described in the email link above, forcing
 the Wien2k mpi commands to be executed from within a bash shell so
 parameters are setup. If this works then I can provide details for a
 more general patch.
 
 
 2010/1/30 Md. Fhokrul Islam fislam at hotmail.com:
  Hi Marks,
 
  I have followed your suggestions and have used openmpi 1.4.1 compiled
  with icc.
  I also have compiled fftw with cc instead of gcc and recompiled Wien2k with
  mpirun option
  in parallel_options:
 
  current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -x
  LD_LIBRARY_PATH
 
  Although I didn't get segmentation fault but the job still crashes at lapw1
  with a different error
  message. I have pasted case.dayfile and case.error below along with
  ompi_info and stacksize
  info. I am not even sure where to look for the solution. Please let me know
  if you have any
  suggestions regarding this MPI problem.
 
  Thanks,
  Fhokrul
 
  case.dayfile:
 
  cycle 1 (Sat Jan 30 16:49:55 CET 2010)  (200/99 to go)
 
lapw0 -p(16:49:55) starting parallel lapw0 at Sat Jan 30 16:49:56
  CET 2010
   .machine0 : 4 processors
  1863.235u 21.743s 8:21.32 376.0%0+0k 0+0io 1068pf+0w
lapw1  -c -up -p(16:58:17) starting parallel lapw1 at Sat Jan 30
  16:58:18 CET 2010
  -  starting parallel LAPW1 jobs at Sat Jan 30 16:58:18 CET 2010
  running LAPW1 in parallel mode (using .machines)
  1 number_of_parallel_jobs
   mn117.mpi mn117.mpi mn117.mpi mn117.mpi(1) 1263.782u 28.214s 36:47.58
  58.5%0+0k 0+0io 49300pf+0w
  **  LAPW1 crashed!
  1266.358u 37.286s 36:53.31 58.8%0+0k 0+0io 49425pf+0w
  error: command   /disk/global/home/eishfh/Wien2k_09_2/lapw1cpara -up -c
  uplapw1.def   failed
 
  Error file:
 
   LAPW0 END
   LAPW0 END
   LAPW0 END
   LAPW0 END
  --
  mpirun noticed that process rank 0 with PID 8837 on node mn117.local exited
  on signal 9 (Killed).
 
  stacksize:
 
   [eishfh at milleotto s110]$ ulimit -a
 
  file locks  (-x) unlimited
 
 
 -- 
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Chair, Commission on Electron Crystallography of IUCR
 www.numis.northwestern.edu/
 Electron crystallography is the branch of science that uses electron
 scattering and imaging to study the structure of matter.
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[Wien] Fwd: MPI segmentation fault

2010-01-29 Thread Md. Fhokrul Islam


Hi Marks,

Thanks for pointing out possible problems with our system. I will talk to 
the 
system admin about these issues.

Fhokrul



 Date: Fri, 29 Jan 2010 09:47:53 -0600
 From: L-marks at northwestern.edu
 To: wien at zeus.theochem.tuwien.ac.at
 Subject: [Wien] Fwd: MPI segmentation fault
 
 I've edited your information down (too large for the list), and am
 including it so others can see if they run into similar problems.
 
 In essence, you have a mess and you are going to have to talk to your
 sysadmin (hikmpn) to get things sorted out. Issues:
 
 a) You have openmpi-1.3.3. This works for small problems, fails for
 large ones. This needs to be updated to 1.4.0 or 1.4.1 (the older
 versions of openmpi have bugs).
 b) The openmpi was compiled with ifort 10.1 but you are using 11.1.064
 for Wien2k -- could lead to problems.
 c) The openmpi was compiled with gcc and ifort 10.1, not icc and ifort
 which could lead to problems.
 d) The fftw library you are using was compiled with gcc not icc, this
 could lead to problems.
 e) Some of the shared libraries are in your LD_LIBRARY_PATH, you will
 need to add -x LD_LIBRARY_PATH to how mpirun is called (in
 $WIENROOT/parallel_options) -- look at man mpirun.
 f) I still don't know what the stack limits are on your machine --
 this can lead to severe problems in lapw0_mpi
 
 -- Forwarded message --
 From: Fhokrul Islam fhokrul.islam at lnu.se
 Date: Fri, Jan 29, 2010 at 9:16 AM
 Subject: MPI segmentation fault
 To: L-marks at northwestern.edu L-marks at northwestern.edu
 
 Below are the information that you requested. I would like to mention
 that MPI worked fine when I used it for a bulk
 8 atom system. But for surface supercell of 96 atom it crashes at lapw0.
 
 Thanks,
 Fhokrul
 
  1) Please do ompi_info  and paste the output to the end of your
  response to this email.
 
1. [eishfh at milleotto s110]$ ompi_info
 Package: Open MPI hikmpn at milleotto.local Distribution
Open MPI: 1.3.3
  Prefix: /home/hikmpn/local
  Configured architecture: x86_64-unknown-linux-gnu
  Configure host: milleotto.local
   Configured by: hikmpn
  Fortran90 bindings size: small
  C compiler: gcc
 C compiler absolute: /usr/bin/gcc
C++ compiler: g++
   C++ compiler absolute: /usr/bin/g++
  Fortran77 compiler: ifort
  Fortran77 compiler abs: /sw/pkg/intel/10.1/bin//ifort
  Fortran90 compiler: ifort
  Fortran90 compiler abs: /sw/pkg/intel/10.1/bin//ifort
 
  2) Also paste the output of echo $LD_LIBRARY_PATH
 
 2. [eishfh at milleotto s110]$ echo $LD_LIBRARY_PATH
 /home/eishfh/fftw-2.1.5-gcc/lib/:/home/hikmpn/local/lib/:/sw/pkg/intel/11.1.064//lib/intel64:/sw/pkg/mkl/10.0/lib/em64t:/lib64:/usr/lib64:/usr/X11R6/lib64:/lib:/usr/lib:/usr/X11R6/lib:/usr/local/lib
 
  3) If you have in your .bashrc a ulimit -s unlimited please edit
  this (temporarily) out, then ssh into one of the child nodes.
 
 After editing .bashrc file I did the following from the child node:
 
 3. [eishfh at mn012 ~]$ which mpirun
 /home/hikmpn/local/bin/mpirun
 
 4. [eishfh at mn012 ~]$ which lapw0_mpi
 /disk/global/home/eishfh/Wien2k_09_2/lapw0_mpi
 
 5. [eishfh at mn012 ~]$ echo $LD_LIBRARY_PATH
 -bash: 
 home/eishfh/fftw-2.1.5-gcc/lib/:/home/hikmpn/local/lib/:/sw/pkg/intel/11.1.064//lib/intel64:/sw/pkg/mkl/10.0/lib/em64t:/lib64:/usr/lib64:/usr/X11R6/lib64:/lib:/usr/lib:/usr/X11R6/lib:/usr/local/lib
 
 6. [eishfh at mn012 ~]$ ldd $WIENROOT/lapw0_mpi
libmkl_intel_lp64.so =
 /sw/pkg/mkl/10.0/lib/em64t/libmkl_intel_lp64.so (0x2ab5610d3000)
libmkl_sequential.so =
 /sw/pkg/mkl/10.0/lib/em64t/libmkl_sequential.so (0x2ab5613d9000)
libmkl_core.so = /sw/pkg/mkl/10.0/lib/em64t/libmkl_core.so
 (0x2ab561566000)
libiomp5.so = /sw/pkg/intel/11.1.064//lib/intel64/libiomp5.so
 (0x2ab561738000)
libsvml.so = /sw/pkg/intel/11.1.064//lib/intel64/libsvml.so
 (0x2ab5618e9000)
libimf.so = /sw/pkg/intel/11.1.064//lib/intel64/libimf.so
 (0x2ab562694000)
libifport.so.5 =
 /sw/pkg/intel/11.1.064//lib/intel64/libifport.so.5
 (0x2ab562a28000)
libifcoremt.so.5 =
 /sw/pkg/intel/11.1.064//lib/intel64/libifcoremt.so.5
 (0x2ab562b61000)
libintlc.so.5 =
 /sw/pkg/intel/11.1.064//lib/intel64/libintlc.so.5 (0x2ab562e05000)
 
 -- 
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Chair, Commission on Electron Crystallography of IUCR
 www.numis.northwestern.edu/
 Electron crystallography is the branch of science that uses electron
 scattering and imaging to study the structure of matter.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http

[Wien] MPI segmentation fault

2010-01-28 Thread Md. Fhokrul Islam


Dear Wien2k users,

I am trying to do a surface supercell calculation with 96 atoms (1 k-point) 
using MPI. I have
used 8 processors for this job but it crashes in 1st cycle with an error 
message:

mpirun noticed that process rank 7 with PID 6532 on node mn003.mpi exited on 
signal 11 (Segmentation fault).

   Since many of you have experience in running large systems with MPI, I am 
wondering if
anyone can suggest me how to fix this problem. 


Thanks,
Fhokrul
  
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[Wien] MPI segmentation fault

2010-01-28 Thread Md. Fhokrul Islam


Hi Marks,

Thank you very much for your reply. I am using Wien2k_09.2 version and I 
have used the following
OPTIONS file for MPI compilation. I would like to mention that MPI works fine 
when I tested with an 8 atom
system.


current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:-L/sw/pkg/mkl/10.0/lib/em64t/
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -liomp5 -lsvml 
-lpthread
current:RP_LIBS:-L/sw/pkg/mkl/10.0/lib/em64t/ -lmkl_scalapack_lp64 
-lmkl_blacs_openmpi_lp64 -L/home/eishfh/fftw-2.1.5-gcc/lib -lfftw_mpi -lfftw 
-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -liomp5 -lsvml -lpthread
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_


Thanks,
Fhokrul



 Date: Thu, 28 Jan 2010 07:16:37 -0600
 From: L-marks at northwestern.edu
 To: wien at zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] MPI segmentation fault
 
 What version of mpi are you using -- please be specific including the release.
 
 2010/1/28 Md. Fhokrul Islam fislam at hotmail.com:
  Dear Wien2k users,
 
  I am trying to do a surface supercell calculation with 96 atoms (1
  k-point) using MPI. I have
  used 8 processors for this job but it crashes in 1st cycle with an error
  message:
 
  mpirun noticed that process rank 7 with PID 6532 on node mn003.mpi exited on
  signal 11 (Segmentation fault).
 
 Since many of you have experience in running large systems with MPI, I am
  wondering if
  anyone can suggest me how to fix this problem.
 
 
  Thanks,
  Fhokrul
 
  
  Hotmail: Powerful Free email with security by Microsoft. Get it now.
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 -- 
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Chair, Commission on Electron Crystallography of IUCR
 www.numis.northwestern.edu/
 Electron crystallography is the branch of science that uses electron
 scattering and imaging to study the structure of matter.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
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[Wien] MPI for lapwso

2010-01-21 Thread Md. Fhokrul Islam


Dear Prof Blaha,

 I am trying to do some test calculation with GaAs using MPI. It works 
without
spin-orbit coupling, but if I include spin-orbit coupling it crashes at lapwso. 
In the manual
MPI is mentioned for lapw0, lapw1 and lapw2. Does it mean that MPI is not 
implemented 
for lapwso? 


Thanks,
Fhokrul
  
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[Wien] Memory problem in Band structure calculation with spin-orbit

2009-10-04 Thread Fhokrul Islam

Hi Prof Blaha and Wien users,

 I previously wrote you about a problem I was having with band structure 
calculation of semiconducting
supercell with transition metal impurity when spin-orbit coupling is added. As 
you pointed out the mistake,
I resubmitted the job and, although it did not crash, this time it ran into a 
different problem. After running
the job for few hours the size of the files in scratch directory started to 
increase, eventually exceeding
100 Gb !! It doesn't seem reasonable to me since I have calculated the band 
structure of the same system
without spin-orbit coupling but otherwise with the same set of parameters and 
that worked out fine. Since 
it didn't produce any error file I am not sure where to look for the problem 
and how to fixed it. 

My system is a 64 atom GaAs supercell with only one impurity and I am using 
Wien2k_9_1 version. Only difference 
between the case of without spin-orbit and with spin-orbit is that the number 
of inequivalent atoms are 10
and 16, respectively. I should mention that the band structure with spin-orbit 
coupling of a regular GaAs cell
works fine. So it seems like the memory problem arising only with the 
spin-orbit calculation of the supercell
and I am not sure why it should eat up all the disk space in the scratch 
directory. Any suggestion will be
appreciated.

Thanks,
Fhokrul

[Wien] Fermi - Error in Band structure calculation

2009-09-25 Thread Fhokrul Islam

Hi Prof Blaha and Wien2k users,

  I am trying to calculate the spin polarized band structure of a 
semiconducting supercell with a transition metal impurity.
It works fine when the calculation is performed without spin-orbit interaction 
but for spin-orbit it gives me the following error:

running LAPW2 in parallel mode
calculating QTL's from parallel vectors
Fermi - Error

The dnlapw2.error file reads:

'LAPW2' can't open unit: 30
LAPW2' - filename: Mn110.energysodn_9

I have used the following steps to calculate the band structure as instructed 
in the user manual:
(the calculation was done using 8 processors)

1. Minimized the energy with spin-orbit interaction using
runsp_lapw -p -i 200 -ec 0.1 -cc 0.001 -it0 -so

2. Calculated eigen values using band_klist for fcc crystal (111 k-points) 
using 
lapw1 -c -p -band -so -up
lapw1 -c -p -band -so -dn

3. Calculated partial charges for band character plotting using
   lapw2 -c -p -band -qtl -so -up
   lapw2 -c -p -band -qtl -so -dn

I have used the same steps to calculate band structure without -so and that 
worked fine, so I am not
sure why I am getting the error message when I am using so. I would like to 
mention that the density 
of states calculation with spin-orbit works fine.

Looking at the error message it occurred to me that for some reason lapw2 is 
looking for a file
case.energysodn_9, even though I have submitted job in 8 processors.

I would appreciate if anyone can tell me how to fix this problem

Thanks,
Fhokrul

[Wien] Fermi - Error in Band structure calculation

2009-09-25 Thread Fhokrul Islam

Thank you very much for pointing out the mistake.

From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: 25 September 2009 09:19
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Fermi - Error in Band structure calculation

You missed a step, see below:

Fhokrul Islam schrieb:
 Hi Prof Blaha and Wien2k users,

   I am trying to calculate the spin polarized band structure of a 
 semiconducting supercell with a transition metal impurity.
 It works fine when the calculation is performed without spin-orbit 
 interaction but for spin-orbit it gives me the following error:

 running LAPW2 in parallel mode
 calculating QTL's from parallel vectors
 Fermi - Error

 The dnlapw2.error file reads:

 'LAPW2' can't open unit: 30
 LAPW2' - filename: Mn110.energysodn_9

 I have used the following steps to calculate the band structure as instructed 
 in the user manual:
 (the calculation was done using 8 processors)

 1. Minimized the energy with spin-orbit interaction using
 runsp_lapw -p -i 200 -ec 0.1 -cc 0.001 -it0 -so

 2. Calculated eigen values using band_klist for fcc crystal (111 k-points) 
 using
 lapw1 -c -p -band -so -up
 lapw1 -c -p -band -so -dn

lapw1 does NOT take a switch -so   (see   x lapw1 -h   for possible options)

after step 2 you need:

x lapwso -up -p -c

 3. Calculated partial charges for band character plotting using
lapw2 -c -p -band -qtl -so -up
lapw2 -c -p -band -qtl -so -dn

 I have used the same steps to calculate band structure without -so and that 
 worked fine, so I am not
 sure why I am getting the error message when I am using so. I would like to 
 mention that the density
 of states calculation with spin-orbit works fine.

 Looking at the error message it occurred to me that for some reason lapw2 is 
 looking for a file
 case.energysodn_9, even though I have submitted job in 8 processors.

 I would appreciate if anyone can tell me how to fix this problem

 Thanks,
 Fhokrul

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--
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Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
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[Wien] lapw2 -so crashes for GaAs

2009-07-27 Thread Fhokrul Islam

Hello all Wien2k user,

 I am trying some test run for unpolarized GaAs bulk structure. The job 
runs fine without the spin-orbit coupling (SO) but when I
add SO, it crashes after running 2 cycles. I have tried few independent runs as 
is suggested in the mailing list but it
always crashes after 2 cycles when SO is added. I also have tried spin 
polarized structure but the outcome was same. The spin-orbit
calculation for other cystals structures such as fcc and dhcp works fine, so I 
suspect I am probably doing something wrong with the
set up of GaAs.  I am wondering if anyone can suggest me how to fix the 
problem. I have attached the error messages from the dayfile 
and the log file along with the structure file.


Thanks,
fislam   


Error message from case.dayfile:

   lapw2 -c -so -p (15:39:20) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.504u 0.280s 0:07.11 10.9% 0+0k 0+0io 0pf+0w
error: command   /home/eisfh/Wien2k_09/lapw2cpara -c -so lapw2.def   failed


Error message from case.log file:

cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory


Structure file:

GaAs
F   LATTICE,NONEQUIV.ATOMS:  2216_F-43m
MODE OF CALC=RELA unit=bohr
 10.683193 10.683193 10.683193 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Ga1NPT=  781  R0=0.0001 RMT=2.2000   Z: 31.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
As1NPT=  781  R0=0.0001 RMT=2.2000   Z: 33.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS

[Wien] d5/2 and d3/2 states of tungsten

2008-09-17 Thread Md. Fhokrul Islam


Dear Prof Blaha,
 
 Thank you very much for your suggestions for using qtl package for 
non-magnetic setting. It does give me non zero valuse for d5/2 and d3/2 states 
of tungsten. However the result it produces is strange and I suspect it may not 
be correct. According to case.inst file there are 4 electrons in 5d state and 
after adding spin-orbit coupling one expects that d3/2 state would be occupied 
by these electrons and d5/2 states should be largely empty. But the DOS plot 
shows that d5/2 states have large density of states below the Fermi level 
(about 3 times that of d3/2). I did follow the user guide for how to procceed 
with this calculations, so I am not sure if I am missing anything. 
 
 My system is a very simple bcc cell of tungsten that have only one 
inequivalent atom. The case.inq file I am using is 
 
-9.0   3.0   Emin  Emax   1 number of atoms   1   0  1  
0   iatom,qsplit,symmetrize,locrot3   0  1  2  nL, l-values
 
The header of case.qtl is 
 
 LATTICE CONST.=  5.9814  5.9814  5.9814   FERMI ENERGY=   1.02963  103  NMAT 
  118   SPIN=2   NAT=  1  SO 1 KLmax  7 JATOM  1  MULT= 1  ISPLIT= 0  
tot,s,p1/2,p3/2,d3/2,d5/2,
 
and case.int file that I have prepared from case.qtl file is
 
 -1.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(de)6   
   NUMBER OF DOS-CASES specified below01   total atom, 
case=column in qtl-header, label12   s  13   p114   p3  
15   d316   d5
 
I also have repeated the calculation with spin polarized setting but got the 
same result as non-magnetic case. Could it be a set up problem from my part 
that I have missed out? 
 
 
Thanks,
fislam
 
 
 
 Subject: Re: [Wien] d5/2 and d3/2 states of tungsten  The currently 
 released version of qtl cannot do SO-splitting for  non-spinpolarized setup. 
 It will work in the next version which I plan  to release in a couple of 
 days.  In the meantime you have to initialize your case in a spin-polarized 
  setup, then do runsp_c_lapw -p -so and x qtl -up -so -p   Md. Fhokrul 
 Islam schrieb:  Dear Wien2k users,I am trying to calculate the 
 density of states of d5/2 and d3/2   states of tungsten using qtl package 
 of wien2k following the   instructions manual and have runrun_lapw 
 -p -i 200 -ec 0.1 -cc 0.001 -so  x qtl -p -soIt generates 
 case.inq file as follows-9.0 3.0 Emin Emax  1 number of atoms  1 
 -1 1 0 iatom,qsplit,symmetrize,locrot  3 0 1 2 nL, l-values  but 
 resulting case.qtl file gives only zeros (a part of it is shown   below). I 
 am not sure where I am going wrong. Any suggestions will be   appreciated. 
Thanks,  fislam  LATTICE CONST.= 5.9814 5.9814 5.9814 FERMI 
 ENERGY= 1.02990  102  NMAT  118 SPIN=1 NAT= 1 SO 0 KLmax 11  JATOM 1 
 MULT= 1 ISPLIT=-1   
 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),d,d3/2(-3/2),,,d3/2(3/2),d5/2(-5/2),d5/2(5/2),
 -0.95643 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0   
 0.0 0.0 0.0 0.0 0.0  -0.95643 2 1.0  -0.95645 1 
 0.0 0.0 0.0 0.0 0.0 0.0 0.0   0.0 0.0 
 0.0 0.0 0.0  -0.95645 2 1.0  BAND: 23  0.33609 1 
 0.0 0.0 0.0 0.0 0.0 0.0 0.0   0.0 0.0 
 0.0 0.0 0.0  0.33609 2 1.0  0.36760 1 0.0 0.0 
 0.0 0.0 0.0 0.0 0.0   0.0 0.0 0.0 0.0 
 0.0  0.36760 2 1.0  
   
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[Wien] d5/2 and d3/2 states of tungsten

2008-09-10 Thread Md. Fhokrul Islam


Dear Wien2k users,
 
 I am trying to calculate the density of states of d5/2 and d3/2 states of 
tungsten using qtl package of wien2k following the instructions manual and have 
run 
 
run_lapw -p -i 200 -ec 0.1 -cc 0.001 -so
x qtl -p -so
 
It generates case.inq file as follows
 
-9.0   3.0   Emin  Emax   1   number of atoms   1  -1  
1  0   iatom,qsplit,symmetrize,locrot3   0  1  2  nL, l-values
 
but resulting case.qtl file gives only zeros (a part of it is shown below). I 
am not sure where I am going wrong. Any suggestions will be appreciated.
 
Thanks,
fislam
 
 
 LATTICE CONST.=  5.9814  5.9814  5.9814   FERMI ENERGY=   1.02990  102  NMAT 
  118   SPIN=1   NAT=  1  SO 0 KLmax 11 JATOM  1  MULT= 1  ISPLIT=-1  
tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),d,d3/2(-3/2),,,d3/2(3/2),d5/2(-5/2),d5/2(5/2),
 
  -0.95643  1 0.00.0 0.0 0.0 0.0 0.0 0.0 
0.0 0.0 0.0 0.0 0.0  -0.95643  2 1.0  -0.95645  1 
0.00.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 
0.0 0.0 0.0  -0.95645  2 1.0 BAND:  23   0.33609  1 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 
0.0   0.33609  2 1.0   0.36760  1 0.00.0 0.0 0.0 
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0   0.36760  2 
1.0
 
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