subject:"\[Wien\] How to specify intraband contributions in case.injoint, case.inkram"

[Wien] How to specify intraband contributions in case.injoint, case.inkram

2009-09-11 Thread Jian-Xin Zhu

Dear Prof. Blaha,

I figured out where I made a mistake to run x kram.
In the file of case.inkram, I need to put in the corresponding number
of Gammas for Drude terms (when I want to add intraband
contributions), which was
instructed clearly in UG. So for two columns, after I fed in 0.1 0.1
on the 5th line in case.inkram, the program
ran properly.

However, I still have two questions ---

1/
Why is case.intra always empty after I run x joint with SWITCH=6?
I noticed after running x joint with switch=6, the case.joint stores
the real and imaginary parts of epsilon.
I suspect these are intraband contributions.
Surely when I run x joint again with switch=4, this set of results
will be erased.
So I guess case.intra might be a placeholder for them (that is, I can
copy case.joint to case.intra
and then start running x joint with switch=4). But this set of
results, as I now store in case.intra, is not needed
when I run x kram.

2/
From the archive, you once made the following remark in relation to a
question raised by Dr. Shima Kadkhodazadeh--
PS: Intraband contributions are for metals ! Thus you should not even
attempt them for GaAs.

I guess the reason is that GaAs is a band insulator.
But for metallic compounds (e.g., intermetallic heavy fermion metals,
like CeCu_{6-x}Au_{x}),
I can still run x joint with switch=6 to get the intraband
contributions and the plasma frequency.
Am I right?

Thanks for the advice,

Jianxin

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[Wien] How to specify intraband contributions in case.injoint, case.inkram

2009-09-10 Thread Jian-Xin Zhu

Dear Jailton, Prof. Blaha and other wien2k users,

I saw Jailton's answer to the question raised by Amy Lazicki about how
to run x kram.
I encountered the similar difficulty even if I put in two plasma
frequencies in the case.inkram.
As follows are my input files. I am using wien2k.08.3.
There are no errors appearing in running x optic and x joint.

The error appearing in the stage of x kram is attached immediately
below.
It occurs when I chose 1 for the option in the 3rd line (add intraband
contributions). It complains with syntax error in case.inkram.
I couldn't figured out the reason. [If I chose 0 for this option, x
kram runs ok.] Please note I have already run x joint
with SWITCH=6 to get the plasma frequency and then
run again x joint with SWITCH=4.

Your help is appreciated.

Jianxin

1/ case.inop

9 1 number of k-points, first k-point
-5.0 2.2 Emin, Emax for matrix elements
2 number of choices (columns in *outmat) - 0: MME into
case.mme
1 Re xx
3 Re zz
OFF ON/OFF writes MME to unit 4

2/ case.injoint

1 : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX
0.0.00100 2. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units eV / ryd / cm-1
4: SWITCH
2: NUMBER OF COLUMNS
0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch
6,7 -
ONLY)

3/ case.inkram

0.1Gamma: broadening of interband spectrum
0.0energy shift (scissors operator)
1 add intraband contributions? yes/no: 1/0
4.2449 4.6764 plasma frequencies (from joint, opt 6)
0.20 Gammas for Drude terms

xx
zz
Energy units: [eV]
Lorentzian broadening with gamma: 0.100 [eV]
2001 data points
ENERGY INCREMENT: 1.361E-002
Message Catalog System: corrupt file.Message Catalog System: corrupt
file.forrtl: severe (59): list-directed I/O syntax error, unit 5,
file /Users/jxzhu/PtHeavy/PtHeavy.inkram
Image PCRoutineLineSource
kram 00069CD1 Unknown Unknown Unknown
kram 00069123 Unknown Unknown Unknown
kram 0003F15E Unknown Unknown Unknown
kram 00015FA6 Unknown Unknown Unknown
kram 00015BA2 Unknown Unknown Unknown
kram 0002C439 Unknown Unknown Unknown
kram 0002AF4A Unknown Unknown Unknown
kram 77A0 Unknown Unknown Unknown
kram 2042 Unknown Unknown Unknown
kram 1FFC Unknown Unknown Unknown
kram 1F29 Unknown Unknown Unknown
Unknown0002 Unknown Unknown Unknown
0.003u 0.001s 0:00.00 0.0% 0+0k 0+1io 16pf+0w
error: command /Users/jxzhu/wien2k.08.3/kram kram.def failed

%%
Dear Amy,

For crystals having cubic symmetry one only needs to calculate the
optical properties along one direction. So, I see no reason to
have two components in case.inop file. If you do so, you should have
2 plasma frequencies in the case.inkram file. This is the reason the
program
crashes.

Best regards,
Jailton
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[Wien] How to specify intraband contributions in case.injoint, case.inkram

2009-09-10 Thread Jian-Xin Zhu

Per my previous message
Why is case.intra always empty after I run x joint with SWITCH=6?

Thanks,

Jianxin

Dear Jailton, Prof. Blaha and other wien2k users,

Your help is appreciated.

Jianxin

1/ case.inop

9 1 number of k-points, first k-point
-5.0 2.2 Emin, Emax for matrix elements
2 number of choices (columns in *outmat) - 0: MME into
case.mme
1 Re xx
3 Re zz
OFF ON/OFF writes MME to unit 4

2/ case.injoint

3/ case.inkram

%%
Dear Amy,

Best regards,
Jailton
___
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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] How to specify intraband contributions in case.injoint, case.inkram

2008-09-15 Thread Amy Lazicki

Dear Jailton,
Thanks VERY much for taking the time to walk me through this!  
Everything works well now when I change the number of columns to 1 and 
delete line 5 in case.inop, change the number of columns to 1 in 
case.injoint, put one plasma frequency in case.inkram and then follow 
the procedure you suggest for running x joint and x kram.
Best,
Amy

Jailton Almeida wrote:
 you must run x joint with option 6 and get the plasma frequency then
 you run x joint again with option 4. After that, you run x kram with
 the plasma frequency and intraband contribution to get the optical 
 properties.

 best,
 Jailton

  Date: Fri, 12 Sep 2008 15:34:50 -0400
  From: alazicki at ciw.edu
  To: wien at zeus.theochem.tuwien.ac.at
  Subject: Re: [Wien] How to specify intraband contributions in 
 case.injoint, case.inkram
 
  Thanks very much for your help!
 
  I have tried changing the number of columns in case.inop and
  case.injoint to 1:
 
  ___case.inop___
  20 1 number of k-points, first k-point
  -9.0 3.0 Emin, Emax for matrix elements
  1 number of choices (columns in *outmat) - 0: MME into case.mme
  1 Re xx
  3 Re zz
  OFF ON/OFF writes MME to unit 4
 
  [I have also tried deleting line 5]
 
  ___case.injoint___
  1 41 41 : LOWER,UPPER and (optional) UPPER-VAL
  BANDINDEX
  0. 0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd
  eV : output units eV / ryd / cm-1
  6 : SWITCH
  1 : NUMBER OF COLUMNS
  0.1 0.1 0.1 : BROADENING (FOR DRUDE MODEL - switch 6,7 -
  ONLY)
 
  [I have also tried leaving the number of columns here equal to 2 on 
 line 5]
 
  ___case.inkram___
  0.1 Gamma: broadening of interband spectrum
  0.0 energy shift (scissors operator)
  1 add intraband contributions? yes/no: 1/0
  5.8146 plasma frequencies (from joint, opt 6)
  0.20 Gammas for Drude terms
 
  and I have the same problem when executing x kram.
 
  I have tried 2 columns in case.inop and case.injoint, and listing 2
  plasma frequencies in case.inkram this way:
 
  ___case.inkram___
  0.1 Gamma: broadening of interband spectrum
  0.0 energy shift (scissors operator)
  1 add intraband contributions? yes/no: 1/0
  5.8146 5.8146 plasma frequencies (from joint, opt 6)
  0.20 Gammas for Drude terms
 
  and I have the same problem when executing x kram.
 
  Any further advice?
  Best,
  Amy
 
 
 
 
  Jailton Almeida wrote:
   Dear Amy,
  
   For crystals having cubic symmetry one only needs to calculate the
   optical properties along one direction. So, I see no reason to
   have two components in case.inop file. If you do so, you should have
   2 plasma frequencies in the case.inkram file. This is the reason the
   program
   crashes.
  
   Best regards,
   Jailton
  
Date: Fri, 12 Sep 2008 15:03:54 -0400
From: alazicki at ciw.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] How to specify intraband contributions in
   case.injoint, case.inkram
   
Dear Wien users
   
I am attempting to calculate intraband contributions to optical
properties of bcc sodium metal (using the OPTIC/JOINT/KRAM 
 programs for
the first time - under WIEN2k_08.2 (Release 21/4/2008)) and ran 
 into a
problem. Everything runs fine when I calculate the interband
contributions (SWITCH 4 in line 4 of case.injoint) but when I use
   SWITCH
6 for intraband contributions the KRAM program crashes 
 immediately. I
have searched the archives, read the userguide and FAQs, found 
 at least
one person with what appears to be the identical problem
   
   
 (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-April/009089.html)
which was unresolved in the list. I am sure it must be something 
 simple
I am missing but I'm a bit of a beginner and can?t see what.
   
   
The process I followed is as follows:
   
1) executed run_lapw
   
2) set 20 kpts (4720 irreducible)
   
3) edited case.in2 to read:
   
FERMI (TOT,FOR,QTL,EFG,FERMI)
-9.0 9.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 101.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 4 0 4 4 6 0 6 4
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
   
4) executed run_lapw -s lapw1 -e lcore
   
5) edited case.inop to read:
   
20 1 number of k-points, first k-point
-9.0 3.0 Emin, Emax for matrix elements
2 number of choices (columns in *outmat) - 0: MME into case.mme
1 Re xx
3 Re zz
OFF ON/OFF writes MME to unit 4
   
[Emin, Emax from case.in1]
   
6) executed x optic
   
7) edited case.injoint to read:
   
   
1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0. 0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV : output units eV / ryd / cm-1
6 : SWITCH
2 : NUMBER OF COLUMNS
0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)
   
[upper band index from bottom of case.output2]
   
8) executed x joint
   
9) edited case.inkram to read:
   
0.1 Gamma: broadening of interband spectrum
0.0

[Wien] How to specify intraband contributions in case.injoint, case.inkram

2008-09-12 Thread Amy Lazicki

Dear Wien users

I am attempting to calculate intraband contributions to optical 
properties of bcc sodium metal (using the OPTIC/JOINT/KRAM programs for 
the first time - under WIEN2k_08.2 (Release 21/4/2008)) and ran into a 
problem. Everything runs fine when I calculate the interband 
contributions (SWITCH 4 in line 4 of case.injoint) but when I use SWITCH 
6 for intraband contributions the KRAM program crashes immediately. I 
have searched the archives, read the userguide and FAQs, found at least 
one person with what appears to be the identical problem 
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-April/009089.html) 
which was unresolved in the list. I am sure it must be something simple 
I am missing but I'm a bit of a beginner and can?t see what.


The process I followed is as follows:

1) executed run_lapw

2) set 20 kpts (4720 irreducible)

3) edited case.in2 to read:

FERMI (TOT,FOR,QTL,EFG,FERMI)
-9.0 9.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 101.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 4 0 4 4 6 0 6 4
12.00 GMAX
NOFILE FILE/NOFILE write recprlist

4) executed run_lapw -s lapw1 -e lcore

5) edited case.inop to read:

20 1 number of k-points, first k-point
-9.0 3.0 Emin, Emax for matrix elements
2 number of choices (columns in *outmat) - 0: MME into case.mme
1 Re xx
3 Re zz
OFF ON/OFF writes MME to unit 4

[Emin, Emax from case.in1]

6) executed x optic

7) edited case.injoint to read:


1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0. 0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV : output units eV / ryd / cm-1
6 : SWITCH
2 : NUMBER OF COLUMNS
0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

[upper band index from bottom of case.output2]

8) executed x joint

9) edited case.inkram to read:

0.1 Gamma: broadening of interband spectrum
0.0 energy shift (scissors operator)
1 add intraband contributions? yes/no: 1/0
5.8146 plasma frequencies (from joint, opt 6)
0.20 Gammas for Drude terms

[plasma frequency from case.outputjoint]

10) executed x kram, it immediately crashes with this error:

forrtl: severe (64): input conversion error, unit 10, file 
/home/alazicki/Nabcc_0GPa/Nabcc_0GPa.joint
Image PC Routine Line Source
kram 00449FBF Unknown Unknown Unknown
kram 0044849E Unknown Unknown Unknown
kram 0042D0FC Unknown Unknown Unknown
kram 00408C12 Unknown Unknown Unknown
kram 00408873 Unknown Unknown Unknown
kram 00417457 Unknown Unknown Unknown
kram 00402BDD MAIN__ 82 kram.f
kram 004026AA Unknown Unknown Unknown
libc.so.6 00359151C4BB Unknown Unknown Unknown
kram 004025EA Unknown Unknown Unknown
0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/alazicki/WIEN2k/kram kram.def failed


The output files from optic and joint appear fine except case.intra is 
empty (?).


Other problems:

The case.sumrules file is always empty for me (when using switch 4 in 
case.injoint and successfully running KRAM). Under what conditions 
should we get something written there?

Is it just me or does it take about 5 minutes to perform a search of the 
archives? It would be nice if we could get a better search engine somehow.

Thank you very much for any advice!

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[Wien] How to specify intraband contributions in case.injoint, case.inkram

2008-09-12 Thread Jailton Almeida


Dear Amy,
 
For crystals having cubic symmetry one only needs to calculate the
optical properties along one direction. So, I see no reason to 
have two components in case.inop file. If you do so, you should have
2 plasma frequencies in the case.inkram file. This is the reason the program
crashes.
 
Best regards,
Jailton
 Date: Fri, 12 Sep 2008 15:03:54 -0400 From: alazicki at ciw.edu To: wien at 
 zeus.theochem.tuwien.ac.at Subject: [Wien] How to specify intraband 
 contributions in case.injoint, case.inkram  Dear Wien users  I am 
 attempting to calculate intraband contributions to optical  properties of 
 bcc sodium metal (using the OPTIC/JOINT/KRAM programs for  the first time - 
 under WIEN2k_08.2 (Release 21/4/2008)) and ran into a  problem. Everything 
 runs fine when I calculate the interband  contributions (SWITCH 4 in line 4 
 of case.injoint) but when I use SWITCH  6 for intraband contributions the 
 KRAM program crashes immediately. I  have searched the archives, read the 
 userguide and FAQs, found at least  one person with what appears to be the 
 identical problem  
 (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-April/009089.html)  
 which was unresolved in the list. I am sure it must be something simple  I 
 am missing but I'm a bit of a beginner and can?t see what.   The process I 
 followed is as follows:  1) executed run_lapw  2) set 20 kpts (4720 
 irreducible)  3) edited case.in2 to read:  FERMI (TOT,FOR,QTL,EFG,FERMI) 
 -9.0 9.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 TETRA 101.000 
 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 12.00 GMAX NOFILE 
 FILE/NOFILE write recprlist  4) executed run_lapw -s lapw1 -e lcore  5) 
 edited case.inop to read:  20 1 number of k-points, first k-point -9.0 
 3.0 Emin, Emax for matrix elements 2 number of choices (columns in *outmat) 
 - 0: MME into case.mme 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4  
 [Emin, Emax from case.in1]  6) executed x optic  7) edited case.injoint 
 to read:   1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 
 0. 0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : output units 
 eV / ryd / cm-1 6 : SWITCH 2 : NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING 
 (FOR DRUDE MODEL - switch 6,7 - ONLY)  [upper band index from bottom of 
 case.output2]  8) executed x joint  9) edited case.inkram to read:  0.1 
 Gamma: broadening of interband spectrum 0.0 energy shift (scissors 
 operator) 1 add intraband contributions? yes/no: 1/0 5.8146 plasma 
 frequencies (from joint, opt 6) 0.20 Gammas for Drude terms  [plasma 
 frequency from case.outputjoint]  10) executed x kram, it immediately 
 crashes with this error:  forrtl: severe (64): input conversion error, unit 
 10, file  /home/alazicki/Nabcc_0GPa/Nabcc_0GPa.joint Image PC Routine Line 
 Source kram 00449FBF Unknown Unknown Unknown kram 0044849E 
 Unknown Unknown Unknown kram 0042D0FC Unknown Unknown Unknown kram 
 00408C12 Unknown Unknown Unknown kram 00408873 Unknown 
 Unknown Unknown kram 00417457 Unknown Unknown Unknown kram 
 00402BDD MAIN__ 82 kram.f kram 004026AA Unknown Unknown 
 Unknown libc.so.6 00359151C4BB Unknown Unknown Unknown kram 
 004025EA Unknown Unknown Unknown 0.000u 0.001s 0:00.00 0.0% 0+0k 
 0+0io 0pf+0w error: command /home/alazicki/WIEN2k/kram kram.def failed   
 The output files from optic and joint appear fine except case.intra is  
 empty (?).   Other problems:  The case.sumrules file is always empty for 
 me (when using switch 4 in  case.injoint and successfully running KRAM). 
 Under what conditions  should we get something written there?  Is it just 
 me or does it take about 5 minutes to perform a search of the  archives? It 
 would be nice if we could get a better search engine somehow.  Thank you 
 very much for any advice! 
_
Receba GR?TIS as mensagens do Messenger no seu celular quando voc? estiver 
offline. Conhe?a  o MSN Mobile!
http://mobile.live.com/signup/signup2.aspx?lc=pt-br
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[Wien] How to specify intraband contributions in case.injoint, case.inkram

2008-09-12 Thread Amy Lazicki

Thanks very much for your help!

I have tried changing the number of columns in case.inop and 
case.injoint to 1:

___case.inop___
20 1   number of k-points, first k-point
-9.0 3.0  Emin, Emax for matrix elements
1 number of choices (columns in *outmat) - 0: MME into case.mme
1 Re xx
3 Re zz
OFF   ON/OFF   writes MME to unit 4

[I have also tried deleting line 5]

___case.injoint___
1  41 41: LOWER,UPPER and (optional) UPPER-VAL 
BANDINDEX
   0.0.00100   3. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 6: SWITCH
 1: NUMBER OF COLUMNS
   0.1  0.1  0.1  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

[I have also tried leaving the number of columns here equal to 2 on line 5]

___case.inkram___
  0.1Gamma: broadening of interband spectrum
  0.0energy shift (scissors operator)
  1  add intraband contributions? yes/no: 1/0
 5.8146  plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms

and I have the same problem when executing x kram. 

I have tried 2 columns in case.inop and case.injoint, and listing 2 
plasma frequencies in case.inkram this way:

___case.inkram___
  0.1Gamma: broadening of interband spectrum
  0.0energy shift (scissors operator)
  1  add intraband contributions? yes/no: 1/0
 5.8146 5.8146  plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms

and I have the same problem when executing x kram.

Any further advice?
Best,
Amy




Jailton Almeida wrote:
 Dear Amy,
  
 For crystals having cubic symmetry one only needs to calculate the
 optical properties along one direction. So, I see no reason to
 have two components in case.inop file. If you do so, you should have
 2 plasma frequencies in the case.inkram file. This is the reason the 
 program
 crashes.
  
 Best regards,
 Jailton

  Date: Fri, 12 Sep 2008 15:03:54 -0400
  From: alazicki at ciw.edu
  To: wien at zeus.theochem.tuwien.ac.at
  Subject: [Wien] How to specify intraband contributions in 
 case.injoint, case.inkram
 
  Dear Wien users
 
  I am attempting to calculate intraband contributions to optical
  properties of bcc sodium metal (using the OPTIC/JOINT/KRAM programs for
  the first time - under WIEN2k_08.2 (Release 21/4/2008)) and ran into a
  problem. Everything runs fine when I calculate the interband
  contributions (SWITCH 4 in line 4 of case.injoint) but when I use 
 SWITCH
  6 for intraband contributions the KRAM program crashes immediately. I
  have searched the archives, read the userguide and FAQs, found at least
  one person with what appears to be the identical problem
  
 (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-April/009089.html)
  which was unresolved in the list. I am sure it must be something simple
  I am missing but I'm a bit of a beginner and can?t see what.
 
 
  The process I followed is as follows:
 
  1) executed run_lapw
 
  2) set 20 kpts (4720 irreducible)
 
  3) edited case.in2 to read:
 
  FERMI (TOT,FOR,QTL,EFG,FERMI)
  -9.0 9.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
  TETRA 101.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
  0 0 4 0 4 4 6 0 6 4
  12.00 GMAX
  NOFILE FILE/NOFILE write recprlist
 
  4) executed run_lapw -s lapw1 -e lcore
 
  5) edited case.inop to read:
 
  20 1 number of k-points, first k-point
  -9.0 3.0 Emin, Emax for matrix elements
  2 number of choices (columns in *outmat) - 0: MME into case.mme
  1 Re xx
  3 Re zz
  OFF ON/OFF writes MME to unit 4
 
  [Emin, Emax from case.in1]
 
  6) executed x optic
 
  7) edited case.injoint to read:
 
 
  1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
  0. 0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd
  eV : output units eV / ryd / cm-1
  6 : SWITCH
  2 : NUMBER OF COLUMNS
  0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -
  ONLY)
 
  [upper band index from bottom of case.output2]
 
  8) executed x joint
 
  9) edited case.inkram to read:
 
  0.1 Gamma: broadening of interband spectrum
  0.0 energy shift (scissors operator)
  1 add intraband contributions? yes/no: 1/0
  5.8146 plasma frequencies (from joint, opt 6)
  0.20 Gammas for Drude terms
 
  [plasma frequency from case.outputjoint]
 
  10) executed x kram, it immediately crashes with this error:
 
  forrtl: severe (64): input conversion error, unit 10, file
  /home/alazicki/Nabcc_0GPa/Nabcc_0GPa.joint
  Image PC Routine Line Source
  kram 00449FBF Unknown Unknown Unknown
  kram 0044849E Unknown Unknown Unknown
  kram 0042D0FC Unknown Unknown Unknown
  kram 00408C12 Unknown Unknown Unknown
  kram 00408873 Unknown Unknown Unknown
  kram 00417457 Unknown Unknown Unknown
  kram 00402BDD MAIN__ 82 kram.f
  kram 004026AA Unknown Unknown Unknown
  libc.so.6 00359151C4BB Unknown Unknown Unknown
  kram

[Wien] How to specify intraband contributions in case.injoint, case.inkram

2008-09-12 Thread Jailton Almeida


you must run x joint with option 6 and get the plasma frequency then
you run x joint again with option 4. After that, you run x kram with
the plasma frequency and intraband contribution to get the optical properties.
best,
Jailton
 Date: Fri, 12 Sep 2008 15:34:50 -0400 From: alazicki at ciw.edu To: wien at 
 zeus.theochem.tuwien.ac.at Subject: Re: [Wien] How to specify intraband 
 contributions in case.injoint, case.inkram  Thanks very much for your 
 help!  I have tried changing the number of columns in case.inop and  
 case.injoint to 1:  ___case.inop___ 20 1 number of k-points, first 
 k-point -9.0 3.0 Emin, Emax for matrix elements 1 number of choices 
 (columns in *outmat) - 0: MME into case.mme 1 Re xx 3 Re zz OFF ON/OFF 
 writes MME to unit 4  [I have also tried deleting line 5]  
 ___case.injoint___ 1 41 41 : LOWER,UPPER and (optional) UPPER-VAL  
 BANDINDEX 0. 0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : 
 output units eV / ryd / cm-1 6 : SWITCH 1 : NUMBER OF COLUMNS 0.1 0.1 0.1 
 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY)  [I have also tried 
 leaving the number of columns here equal to 2 on line 5]  
 ___case.inkram___ 0.1 Gamma: broadening of interband spectrum 0.0 energy 
 shift (scissors operator) 1 add intraband contributions? yes/no: 1/0 5.8146 
 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms  and I 
 have the same problem when executing x kram.   I have tried 2 columns in 
 case.inop and case.injoint, and listing 2  plasma frequencies in case.inkram 
 this way:  ___case.inkram___ 0.1 Gamma: broadening of interband spectrum 
 0.0 energy shift (scissors operator) 1 add intraband contributions? yes/no: 
 1/0 5.8146 5.8146 plasma frequencies (from joint, opt 6) 0.20 Gammas for 
 Drude terms  and I have the same problem when executing x kram.  Any 
 further advice? Best, Amy Jailton Almeida wrote:  Dear Amy,   
  For crystals having cubic symmetry one only needs to calculate the  
 optical properties along one direction. So, I see no reason to  have two 
 components in case.inop file. If you do so, you should have  2 plasma 
 frequencies in the case.inkram file. This is the reason the   program  
 crashes.Best regards,  JailtonDate: Fri, 12 Sep 2008 
 15:03:54 -0400   From: alazicki at ciw.edu   To: wien at 
 zeus.theochem.tuwien.ac.at   Subject: [Wien] How to specify intraband 
 contributions in   case.injoint, case.inkram Dear Wien users  
I am attempting to calculate intraband contributions to optical   
 properties of bcc sodium metal (using the OPTIC/JOINT/KRAM programs for   
 the first time - under WIEN2k_08.2 (Release 21/4/2008)) and ran into a   
 problem. Everything runs fine when I calculate the interband   
 contributions (SWITCH 4 in line 4 of case.injoint) but when I use   SWITCH 
   6 for intraband contributions the KRAM program crashes immediately. I  
  have searched the archives, read the userguide and FAQs, found at least  
  one person with what appears to be the identical problem 
 (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-April/009089.html)  
  which was unresolved in the list. I am sure it must be something simple  
  I am missing but I'm a bit of a beginner and can?t see what.   
 The process I followed is as follows: 1) executed run_lapw
  2) set 20 kpts (4720 irreducible) 3) edited case.in2 to 
 read: FERMI (TOT,FOR,QTL,EFG,FERMI)   -9.0 9.0 0.50 0.05 EMIN, 
 NE, ESEPERMIN, ESEPER0   TETRA 101.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)  
  0 0 4 0 4 4 6 0 6 4   12.00 GMAX   NOFILE FILE/NOFILE write 
 recprlist 4) executed run_lapw -s lapw1 -e lcore 5) 
 edited case.inop to read: 20 1 number of k-points, first 
 k-point   -9.0 3.0 Emin, Emax for matrix elements   2 number of choices 
 (columns in *outmat) - 0: MME into case.mme   1 Re xx   3 Re zz   
 OFF ON/OFF writes MME to unit 4 [Emin, Emax from case.in1]
  6) executed x optic 7) edited case.injoint to read:  
  1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX   0. 
 0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd   eV : output units eV 
 / ryd / cm-1   6 : SWITCH   2 : NUMBER OF COLUMNS   0.1 0.1 0.3 : 
 BROADENING (FOR DRUDE MODEL - switch 6,7 -   ONLY) [upper band 
 index from bottom of case.output2] 8) executed x joint 9) 
 edited case.inkram to read: 0.1 Gamma: broadening of interband 
 spectrum   0.0 energy shift (scissors operator)   1 add intraband 
 contributions? yes/no: 1/0   5.8146 plasma frequencies (from joint, opt 
 6)   0.20 Gammas for Drude terms [plasma frequency from 
 case.outputjoint] 10) executed x kram, it immediately crashes with 
 this error: forrtl: severe (64): input conversion error, unit 10, 
 file   /home/alazicki/Nabcc_0GPa/Nabcc_0GPa.joint   Image PC Routine 
 Line Source   kram 00449FBF Unknown Unknown Unknown   kram 
 0044849E Unknown Unknown Unknown   kram 0042D0FC Unknown

[Wien] How to specify intraband contributions in case.injoint, case.inkram

[Wien] How to specify intraband contributions in case.injoint, case.inkram

[Wien] How to specify intraband contributions in case.injoint, case.inkram

[Wien] How to specify intraband contributions in case.injoint, case.inkram

[Wien] How to specify intraband contributions in case.injoint, case.inkram

[Wien] How to specify intraband contributions in case.injoint, case.inkram

[Wien] How to specify intraband contributions in case.injoint, case.inkram

[Wien] How to specify intraband contributions in case.injoint, case.inkram

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