subject:"\[Wien\] Error with DOS POTS"

[Wien] Error with DOS POTS

2012-09-05 Thread Peter Blaha

Did you use   expand_lapw   during installation ?

This script should make links from lapw1para_lapw to lapw1para. 

It could be that this fails in case that lapw1para is already present.

Check:

diff lapw1para lapw1para_lapw

that these files are identically !

Am 04.09.2012 21:08, schrieb Gavin Abo:
> I'm not very familiar with batch systems.  However, it seems like
> run_lapw works, because it is on the current node with wien2k.  The
> sbatch probably tries to execute run_lapw on another node where wien2k
> does not exist.
>
> There are some differences in lapw2para_lapw between wien2k 11.1 and
> 12.1.  One of the differences is that 12.1 uses /tmp whereas 11.1 uses
> the current directory.  This might lead to problems (with run_lapw -p)
> if /tmp does not exist or if it does not have read/write permissions (on
> each node).
>
> However, without a descriptive error message, one can only guess at what
> might be wrong.
>
> The difference in color between lapw2para and lapw2para_lapw is normal,
> since your terminal is distinguishing between the link and script file,
> respectively.
>
> On 9/4/2012 11:28 AM, Yunguo Li wrote:
>> I compiled the wien2k_12.1 in the previous wien2k.11.1 directory. So
>> the lapw2para and lapw2para_lapw still exist. But it's different from
>> the others because I can see from the colors of the names in terminal.
>> And it doesn't work. I have tried run_lapw in example TiC directory,
>> and it works, while I submitted with sbatch it got error.
>>
>> On Sep 4, 2012, at 6:40 PM, Gavin Abo wrote:
>>
>>> Do the lapw2para and lapw2para_lapw files exist in $WIENROOT?
>>>
>>> On 9/4/2012 9:05 AM, Yunguo Li wrote:
 Yes, the $WIENROOT is properly set in .bashrc.

 On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:

> After extracting and expanding Wien2k, are the scripts in
>
> cd $WIENROOT
>
> If $WIENROOT is not set to the location of Wien2k 12.1, then the
> path in your .bashrc may need to be changed to its location.
>
> On 9/4/2012 8:33 AM, Yunguo Li wrote:
>> Dear Gavin,
>> I have downloaded wien2k_12.1. After compilation, I found the
>> *para (like lapw2para) scripts can not be found. They can not
>> generated. Do you know the reason for my problem?
>> Thanks.
>> LI
>> On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:
>>
>>> According to the update list
>>> (http://www.wien2k.at/reg_user/updates/), there are weight-errors
>>> for spin-polarization in SRC_qtl of Wien2k 11.1. This was fixed
>>> in 12.1.  Maybe this is the cause of the error.
>>>
>>> On 8/31/2012 7:24 AM, Yunguo Li wrote:
 Dear Wien2k users and experts,

 I am using wien2k_11.1, to calculate DOS and XAS, Now I have
 finished spin polarized scf calculation. My system is GaN with
 32 atoms in a supercell.

 I have a problem when plotting DOS.
 I can calculate partial charges by command: x lapw2 -qtl -c -up,
 and edit the case.int.
 Header from GaNCu.qtlup:
   ATOM  COLUMN
   ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
   ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ?
 ?
 ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
   ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f

 Title
  -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
 1N   0.000  # NUMBER OF DOS-CASES specified below, G/L/B
 broadening (Ry)
 01   total  # atom, case=column in qtl-header, label
 para

 Then I invoke the command x tetra -up in w2web, error comes:
 forrtl: severe (64): input conversion error, unit 4, file 
 /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
 Image  PCRoutineLine
 Source
 libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  
 Unknown
 libintlc.so.5  2B7C033F1625  Unknown   Unknown  
 Unknown
 libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  
 Unknown
 libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  
 Unknown
 libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  
 Unknown
 libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  
 Unknown
 libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  
 Unknown
 tetra  00405360  MAIN__225  
 tetra.f
 tetra  00401AAC  Unknown   Unknown  
 Unknown
 libc.so.6  003AA8A1D994  Unknown   Unknown  
 Unknown
 tetra  004019B9  Unknown   Unknown  
>>

[Wien] Error with DOS POTS

2012-09-04 Thread Yunguo Li

I compiled the wien2k_12.1 in the previous wien2k.11.1 directory. So the 
lapw2para and lapw2para_lapw still exist. But it's different from the others 
because I can see from the colors of the names in terminal. And it doesn't 
work. I have tried run_lapw in example TiC directory, and it works, while I 
submitted with sbatch it got error.


On Sep 4, 2012, at 6:40 PM, Gavin Abo wrote:

Do the lapw2para and lapw2para_lapw files exist in $WIENROOT?

On 9/4/2012 9:05 AM, Yunguo Li wrote:
Yes, the $WIENROOT is properly set in .bashrc.

On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:

After extracting and expanding Wien2k, are the scripts in

cd $WIENROOT

If $WIENROOT is not set to the location of Wien2k 12.1, then the path in your 
.bashrc may need to be changed to its location.

On 9/4/2012 8:33 AM, Yunguo Li wrote:
Dear Gavin,
I have downloaded wien2k_12.1. After compilation, I found the *para (like 
lapw2para) scripts can not be found. They can not generated. Do you know the 
reason for my problem?
Thanks.
LI
On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:

According to the update list (http://www.wien2k.at/reg_user/updates/), there 
are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. This was 
fixed in 12.1.  Maybe this is the cause of the error.

On 8/31/2012 7:24 AM, Yunguo Li wrote:
Dear Wien2k users and experts,

I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin 
polarized scf calculation. My system is GaN with 32 atoms in a supercell.

I have a problem when plotting DOS.
I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the 
case.int.
Header from GaNCu.qtlup:

 ATOM  COLUMN
 ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f

?
?

ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f


Title
 -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
1N   0.000# NUMBER OF DOS-CASES specified below, G/L/B 
broadening (Ry)
01   total# atom, case=column in qtl-header, label
para

Then I invoke the command x tetra -up in w2web, error comes:

forrtl: severe (64): input conversion error, unit 4, file 
/home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
Image  PCRoutineLineSource
libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  Unknown
libintlc.so.5  2B7C033F1625  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  Unknown
tetra  00405360  MAIN__225  tetra.f
tetra  00401AAC  Unknown   Unknown  Unknown
libc.so.6  003AA8A1D994  Unknown   Unknown  Unknown
tetra  004019B9  Unknown   Unknown  Unknown
0.009u 0.009s 0:00.86 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed


Then I tried invoking command x tetra -up -c from terminal, and the same error 
appears too.
I am a new user of wien2k, and I can not find the reason. Could anyone find the 
reason through the error information?
best regards,
L



___
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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 at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


___
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[Wien] Error with DOS POTS

2012-09-04 Thread Yunguo Li

Yes, the $WIENROOT is properly set in .bashrc.

On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:

After extracting and expanding Wien2k, are the scripts in

cd $WIENROOT

If $WIENROOT is not set to the location of Wien2k 12.1, then the path in your 
.bashrc may need to be changed to its location.

On 9/4/2012 8:33 AM, Yunguo Li wrote:
Dear Gavin,
I have downloaded wien2k_12.1. After compilation, I found the *para (like 
lapw2para) scripts can not be found. They can not generated. Do you know the 
reason for my problem?
Thanks.
LI
On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:

According to the update list (http://www.wien2k.at/reg_user/updates/), there 
are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. This was 
fixed in 12.1.  Maybe this is the cause of the error.

On 8/31/2012 7:24 AM, Yunguo Li wrote:
Dear Wien2k users and experts,

I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin 
polarized scf calculation. My system is GaN with 32 atoms in a supercell.

I have a problem when plotting DOS.
I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the 
case.int.
Header from GaNCu.qtlup:

 ATOM  COLUMN
 ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f

?
?

ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f


Title
 -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
1N   0.000# NUMBER OF DOS-CASES specified below, G/L/B 
broadening (Ry)
01   total# atom, case=column in qtl-header, label
para

Then I invoke the command x tetra -up in w2web, error comes:

forrtl: severe (64): input conversion error, unit 4, file 
/home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
Image  PCRoutineLineSource
libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  Unknown
libintlc.so.5  2B7C033F1625  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  Unknown
tetra  00405360  MAIN__225  tetra.f
tetra  00401AAC  Unknown   Unknown  Unknown
libc.so.6  003AA8A1D994  Unknown   Unknown  Unknown
tetra  004019B9  Unknown   Unknown  Unknown
0.009u 0.009s 0:00.86 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed


Then I tried invoking command x tetra -up -c from terminal, and the same error 
appears too.
I am a new user of wien2k, and I can not find the reason. Could anyone find the 
reason through the error information?
best regards,
L



___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Error with DOS POTS

2012-09-04 Thread Yunguo Li

Dear Gavin,
I have downloaded wien2k_12.1. After compilation, I found the *para (like 
lapw2para) scripts can not be found. They can not generated. Do you know the 
reason for my problem?
Thanks.
LI
On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:

According to the update list (http://www.wien2k.at/reg_user/updates/), there 
are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. This was 
fixed in 12.1.  Maybe this is the cause of the error.

On 8/31/2012 7:24 AM, Yunguo Li wrote:
Dear Wien2k users and experts,

I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin 
polarized scf calculation. My system is GaN with 32 atoms in a supercell.

I have a problem when plotting DOS.
I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the 
case.int.
Header from GaNCu.qtlup:

 ATOM  COLUMN
 ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f

?
?

ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f


Title
 -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
1N   0.000# NUMBER OF DOS-CASES specified below, G/L/B 
broadening (Ry)
01   total# atom, case=column in qtl-header, label
para

Then I invoke the command x tetra -up in w2web, error comes:

forrtl: severe (64): input conversion error, unit 4, file 
/home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
Image  PCRoutineLineSource
libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  Unknown
libintlc.so.5  2B7C033F1625  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  Unknown
tetra  00405360  MAIN__225  tetra.f
tetra  00401AAC  Unknown   Unknown  Unknown
libc.so.6  003AA8A1D994  Unknown   Unknown  Unknown
tetra  004019B9  Unknown   Unknown  Unknown
0.009u 0.009s 0:00.86 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed


Then I tried invoking command x tetra -up -c from terminal, and the same error 
appears too.
I am a new user of wien2k, and I can not find the reason. Could anyone find the 
reason through the error information?
best regards,
L
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[Wien] Error with DOS POTS

2012-09-04 Thread Gavin Abo

I'm not very familiar with batch systems.  However, it seems like 
run_lapw works, because it is on the current node with wien2k.  The 
sbatch probably tries to execute run_lapw on another node where wien2k 
does not exist.

There are some differences in lapw2para_lapw between wien2k 11.1 and 
12.1.  One of the differences is that 12.1 uses /tmp whereas 11.1 uses 
the current directory.  This might lead to problems (with run_lapw -p) 
if /tmp does not exist or if it does not have read/write permissions (on 
each node).

However, without a descriptive error message, one can only guess at what 
might be wrong.

The difference in color between lapw2para and lapw2para_lapw is normal, 
since your terminal is distinguishing between the link and script file, 
respectively.

On 9/4/2012 11:28 AM, Yunguo Li wrote:
> I compiled the wien2k_12.1 in the previous wien2k.11.1 directory. So 
> the lapw2para and lapw2para_lapw still exist. But it's different from 
> the others because I can see from the colors of the names in terminal. 
> And it doesn't work. I have tried run_lapw in example TiC directory, 
> and it works, while I submitted with sbatch it got error.
>
> On Sep 4, 2012, at 6:40 PM, Gavin Abo wrote:
>
>> Do the lapw2para and lapw2para_lapw files exist in $WIENROOT?
>>
>> On 9/4/2012 9:05 AM, Yunguo Li wrote:
>>> Yes, the $WIENROOT is properly set in .bashrc.
>>>
>>> On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:
>>>
 After extracting and expanding Wien2k, are the scripts in

 cd $WIENROOT

 If $WIENROOT is not set to the location of Wien2k 12.1, then the 
 path in your .bashrc may need to be changed to its location.

 On 9/4/2012 8:33 AM, Yunguo Li wrote:
> Dear Gavin,
> I have downloaded wien2k_12.1. After compilation, I found the 
> *para (like lapw2para) scripts can not be found. They can not 
> generated. Do you know the reason for my problem?
> Thanks.
> LI
> On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:
>
>> According to the update list 
>> (http://www.wien2k.at/reg_user/updates/), there are weight-errors 
>> for spin-polarization in SRC_qtl of Wien2k 11.1. This was fixed 
>> in 12.1.  Maybe this is the cause of the error.
>>
>> On 8/31/2012 7:24 AM, Yunguo Li wrote:
>>> Dear Wien2k users and experts,
>>>
>>> I am using wien2k_11.1, to calculate DOS and XAS, Now I have 
>>> finished spin polarized scf calculation. My system is GaN with 
>>> 32 atoms in a supercell.
>>>
>>> I have a problem when plotting DOS.
>>> I can calculate partial charges by command: x lapw2 -qtl -c -up, 
>>> and edit the case.int.
>>> Header from GaNCu.qtlup:
>>>   ATOM  COLUMN
>>>   ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>>>   ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>>> ...
>>> ...
>>> ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>>>   ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>>>
>>> Title
>>>  -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
>>> 1N   0.000  # NUMBER OF DOS-CASES specified below, G/L/B 
>>> broadening (Ry)
>>> 01   total  # atom, case=column in qtl-header, label
>>> para
>>>
>>> Then I invoke the command x tetra -up in w2web, error comes:
>>> forrtl: severe (64): input conversion error, unit 4, file 
>>> /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
>>> Image  PCRoutineLine
>>> Source
>>> libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  
>>> Unknown
>>> libintlc.so.5  2B7C033F1625  Unknown   Unknown  
>>> Unknown
>>> libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  
>>> Unknown
>>> libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  
>>> Unknown
>>> libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  
>>> Unknown
>>> libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  
>>> Unknown
>>> libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  
>>> Unknown
>>> tetra  00405360  MAIN__225  
>>> tetra.f
>>> tetra  00401AAC  Unknown   Unknown  
>>> Unknown
>>> libc.so.6  003AA8A1D994  Unknown   Unknown  
>>> Unknown
>>> tetra  004019B9  Unknown   Unknown  
>>> Unknown
>>> 0.009u 0.009s 0:00.86 0.0%  0+0k 0+0io 0pf+0w
>>> error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed
>>> Then I tried invoking command x tetra -up -c from terminal, and 
>>> the same error appears too.
>>> I am a new user of wien2k, and I can not find the reason. Could 
>>> anyone find the reason through the error information?
>>> best

[Wien] Error with DOS POTS

2012-09-04 Thread Gavin Abo

Do the lapw2para and lapw2para_lapw files exist in $WIENROOT?

On 9/4/2012 9:05 AM, Yunguo Li wrote:
> Yes, the $WIENROOT is properly set in .bashrc.
>
> On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:
>
>> After extracting and expanding Wien2k, are the scripts in
>>
>> cd $WIENROOT
>>
>> If $WIENROOT is not set to the location of Wien2k 12.1, then the path 
>> in your .bashrc may need to be changed to its location.
>>
>> On 9/4/2012 8:33 AM, Yunguo Li wrote:
>>> Dear Gavin,
>>> I have downloaded wien2k_12.1. After compilation, I found the *para 
>>> (like lapw2para) scripts can not be found. They can not generated. 
>>> Do you know the reason for my problem?
>>> Thanks.
>>> LI
>>> On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:
>>>
 According to the update list 
 (http://www.wien2k.at/reg_user/updates/), there are weight-errors 
 for spin-polarization in SRC_qtl of Wien2k 11.1. This was fixed in 
 12.1.  Maybe this is the cause of the error.

 On 8/31/2012 7:24 AM, Yunguo Li wrote:
> Dear Wien2k users and experts,
>
> I am using wien2k_11.1, to calculate DOS and XAS, Now I have 
> finished spin polarized scf calculation. My system is GaN with 32 
> atoms in a supercell.
>
> I have a problem when plotting DOS.
> I can calculate partial charges by command: x lapw2 -qtl -c -up, 
> and edit the case.int.
> Header from GaNCu.qtlup:
>   ATOM  COLUMN
>   ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>   ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
> ...
> ...
> ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>   ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>
> Title
>  -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
> 1N   0.000# NUMBER OF DOS-CASES specified below, 
> G/L/B broadening (Ry)
> 01   total# atom, case=column in qtl-header, label
> para
>
> Then I invoke the command x tetra -up in w2web, error comes:
> forrtl: severe (64): input conversion error, unit 4, file 
> /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
> Image  PCRoutineLineSource
> libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  
> Unknown
> libintlc.so.5  2B7C033F1625  Unknown   Unknown  
> Unknown
> libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  
> Unknown
> libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  
> Unknown
> libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  
> Unknown
> libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  
> Unknown
> libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  
> Unknown
> tetra  00405360  MAIN__225  
> tetra.f
> tetra  00401AAC  Unknown   Unknown  
> Unknown
> libc.so.6  003AA8A1D994  Unknown   Unknown  
> Unknown
> tetra  004019B9  Unknown   Unknown  
> Unknown
> 0.009u 0.009s 0:00.86 0.0%0+0k 0+0io 0pf+0w
> error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed
> Then I tried invoking command x tetra -up -c from terminal, and 
> the same error appears too.
> I am a new user of wien2k, and I can not find the reason. Could 
> anyone find the reason through the error information?
> best regards,
> L
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at > zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Error with DOS POTS

2012-09-04 Thread Gavin Abo

After extracting and expanding Wien2k, are the scripts in

cd $WIENROOT

If $WIENROOT is not set to the location of Wien2k 12.1, then the path in 
your .bashrc may need to be changed to its location.

On 9/4/2012 8:33 AM, Yunguo Li wrote:
> Dear Gavin,
> I have downloaded wien2k_12.1. After compilation, I found the *para 
> (like lapw2para) scripts can not be found. They can not generated. Do 
> you know the reason for my problem?
> Thanks.
> LI
> On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:
>
>> According to the update list 
>> (http://www.wien2k.at/reg_user/updates/), there are weight-errors for 
>> spin-polarization in SRC_qtl of Wien2k 11.1. This was fixed in 12.1.  
>> Maybe this is the cause of the error.
>>
>> On 8/31/2012 7:24 AM, Yunguo Li wrote:
>>> Dear Wien2k users and experts,
>>>
>>> I am using wien2k_11.1, to calculate DOS and XAS, Now I have 
>>> finished spin polarized scf calculation. My system is GaN with 32 
>>> atoms in a supercell.
>>>
>>> I have a problem when plotting DOS.
>>> I can calculate partial charges by command: x lapw2 -qtl -c -up, and 
>>> edit the case.int.
>>> Header from GaNCu.qtlup:
>>>   ATOM  COLUMN
>>>   ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>>>   ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>>> ...
>>> ...
>>> ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>>>   ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>>>
>>> Title
>>>  -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
>>> 1N   0.000# NUMBER OF DOS-CASES specified below, 
>>> G/L/B broadening (Ry)
>>> 01   total# atom, case=column in qtl-header, label
>>> para
>>>
>>> Then I invoke the command x tetra -up in w2web, error comes:
>>> forrtl: severe (64): input conversion error, unit 4, file 
>>> /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
>>> Image  PCRoutineLineSource
>>> libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  Unknown
>>> libintlc.so.5  2B7C033F1625  Unknown   Unknown  Unknown
>>> libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  Unknown
>>> libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  Unknown
>>> libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  Unknown
>>> libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  Unknown
>>> libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  Unknown
>>> tetra  00405360  MAIN__225  tetra.f
>>> tetra  00401AAC  Unknown   Unknown  Unknown
>>> libc.so.6  003AA8A1D994  Unknown   Unknown  Unknown
>>> tetra  004019B9  Unknown   Unknown  Unknown
>>> 0.009u 0.009s 0:00.86 0.0%  0+0k 0+0io 0pf+0w
>>> error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed
>>> Then I tried invoking command x tetra -up -c from terminal, and the 
>>> same error appears too.
>>> I am a new user of wien2k, and I can not find the reason. Could 
>>> anyone find the reason through the error information?
>>> best regards,
>>> L
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Error with DOS POTS

2012-09-01 Thread Peter Blaha

You have to look into GaNCu.qtlup (which was generated by the lapw2 step)
or into the GaNCu.output2up file (very large).

Eventually, for large energies there are QTL-Bs and thus some partial charges 
in this
file are printed with "*" or you find "Nan".

Check if in this file some non-numerical numbers appear. If this is for states 
at very large energies
(high band index) in the unoccupied part of the spectrum (i.e. higher than you 
are interested in
your XAS !!), then remove these bands from the qtlup file.

If they appear in an energy region you are interested in, you have to find  out 
which state/atom
causes the problem and eventually adjust the energy parameters or add a 
corresponding lo at these
high energies.


Am 31.08.2012 15:24, schrieb Yunguo Li:
> Dear Wien2k users and experts,
>
> I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin 
> polarized scf calculation. My system is GaN with 32 atoms in a supercell.
>
> I have a problem when plotting DOS.
> I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the 
> case.int.
> Header from GaNCu.qtlup:
>
>   ATOM  COLUMN
>   ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>   ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>
> ?
> ?
>
> ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>   ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>
>
> Title
>   -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
>  1N   0.000# NUMBER OF DOS-CASES specified below, G/L/B 
> broadening (Ry)
>  01   total# atom, case=column in qtl-header, label
>
>
> Then I invoke the command x tetra -up in w2web, error comes:
>
> forrtl: severe (64): input conversion error, unit 4, file 
> /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
> Image  PCRoutineLineSource
> libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  Unknown
> libintlc.so.5  2B7C033F1625  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  Unknown
> tetra  00405360  MAIN__225  tetra.f
> tetra  00401AAC  Unknown   Unknown  Unknown
> libc.so.6  003AA8A1D994  Unknown   Unknown  Unknown
> tetra  004019B9  Unknown   Unknown  Unknown
> 0.009u 0.009s 0:00.86 0.0%0+0k 0+0io 0pf+0w
> error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed
>
> Then I tried invoking command x tetra -up -c from terminal, and the same 
> error appears too.
> I am a new user of wien2k, and I can not find the reason. Could anyone find 
> the reason through the error information?
> best regards,
> Li
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] Error with DOS POTS

2012-08-31 Thread Yunguo Li

Dear Wien2k users and experts,

I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin 
polarized scf calculation. My system is GaN with 32 atoms in a supercell.

I have a problem when plotting DOS.
I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the 
case.int.
Header from GaNCu.qtlup:

 ATOM  COLUMN
 ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f

?
?

ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
 ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f


Title
 -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
1N   0.000# NUMBER OF DOS-CASES specified below, G/L/B 
broadening (Ry)
01   total# atom, case=column in qtl-header, label


Then I invoke the command x tetra -up in w2web, error comes:

forrtl: severe (64): input conversion error, unit 4, file 
/home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
Image  PCRoutineLineSource
libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  Unknown
libintlc.so.5  2B7C033F1625  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  Unknown
libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  Unknown
tetra  00405360  MAIN__225  tetra.f
tetra  00401AAC  Unknown   Unknown  Unknown
libc.so.6  003AA8A1D994  Unknown   Unknown  Unknown
tetra  004019B9  Unknown   Unknown  Unknown
0.009u 0.009s 0:00.86 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed


Then I tried invoking command x tetra -up -c from terminal, and the same error 
appears too.
I am a new user of wien2k, and I can not find the reason. Could anyone find the 
reason through the error information?
best regards,
Li
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[Wien] Error with DOS POTS

2012-08-31 Thread Gavin Abo

According to the update list (http://www.wien2k.at/reg_user/updates/), 
there are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. 
This was fixed in 12.1.  Maybe this is the cause of the error.

On 8/31/2012 7:24 AM, Yunguo Li wrote:
> Dear Wien2k users and experts,
>
> I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished 
> spin polarized scf calculation. My system is GaN with 32 atoms in a 
> supercell.
>
> I have a problem when plotting DOS.
> I can calculate partial charges by command: x lapw2 -qtl -c -up, and 
> edit the case.int.
> Header from GaNCu.qtlup:
>   ATOM  COLUMN
>   ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>   ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
> ...
> ...
> ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>   ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>
> Title
>  -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
> 1N   0.000# NUMBER OF DOS-CASES specified below, G/L/B 
> broadening (Ry)
> 01   total# atom, case=column in qtl-header, label
>
>
> Then I invoke the command x tetra -up in w2web, error comes:
> forrtl: severe (64): input conversion error, unit 4, file 
> /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
> Image  PCRoutineLineSource
> libintlc.so.5  2B7C033F2B1D  Unknown   Unknown  Unknown
> libintlc.so.5  2B7C033F1625  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02CE9BEC  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02C57B2F  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02C57291  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02C94C81  Unknown   Unknown  Unknown
> libifcoremt.so.5   2B7C02C91E01  Unknown   Unknown  Unknown
> tetra  00405360  MAIN__225  tetra.f
> tetra  00401AAC  Unknown   Unknown  Unknown
> libc.so.6  003AA8A1D994  Unknown   Unknown  Unknown
> tetra  004019B9  Unknown   Unknown  Unknown
> 0.009u 0.009s 0:00.86 0.0%0+0k 0+0io 0pf+0w
> error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed
> Then I tried invoking command x tetra -up -c from terminal, and the 
> same error appears too.
> I am a new user of wien2k, and I can not find the reason. Could anyone 
> find the reason through the error information?
> best regards,
> Li
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

[Wien] Error with DOS POTS

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