subject:"\[Wien\] Error in DOS calculation"

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

2018-07-31 Thread prasad jayasena

 Dear William
Thank you. I got it.Prasad

On Tuesday, July 31, 2018, 12:27:57 p.m. CST, William Lafargue-dit-Hauret 
 wrote:  
 
  
case.vector* files are located into the SCRATCH directory. If you would like to 
redefine it for a specific job, you can add the option "-scratch 
directory_name" to the run_lapw command (Section 5.1.4 UG).
 
Best,
 
William
 
 
 Le 31/07/2018 à 20:16, prasad jayasena a écrit :
  
   Dear William 

 
 
Thank you. The calculation is running now. Hope it will finish smoothly
 

 
 
Is there a way to set this vector files to generate in the proper place instead 
of in the working directory? (Or to set DOS to get the files from working 
directory?)
 Thank you again for the prompt reply 
  Prasad
   
  On Tuesday, July 31, 2018, 12:01:33 p.m. CST, William Lafargue-dit-Hauret 
 wrote:  
  
 
Dear Prasad,
 
case.vectorup/dn must be present in the scratch directory, not in the working 
directory.
 
Best,
 
William
 
 
 Le 31/07/2018 à 19:55, prasad jayasena a écrit :
  
   Dear developers and users 
  I am using wien2k 17.1 version. I recently completed scf calculation without 
any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI). 
  
  Now I tried calculation of DOS. But when I try   x lapw2 -p -up -qtl   I am 
getting the following error. 
running in single mode
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/scratch/UB-8.5-5000-SCF.vectorup


 However, in the working directory, there are two none-empty case. vectorup and 
case.vectordn files. I cannot solve this  error. The other thing is, if I did 
parallel mode scf calculation I believe it needs to create several 
vectorup/dn_x files. But here it is a single file. 
  
  Can someone please let me know what is wrong here. 
  Thank you 
  Prasad
 
  
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 -- 
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--
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Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
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Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hau...@univ-rennes1.fr   
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 -- 
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PhD Student
--
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hau...@univ-rennes1.fr 
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Re: [Wien] Error in DOS calculation with WIEN2k 17.1

2018-07-31 Thread William Lafargue-dit-Hauret

case.vector* files are located into the SCRATCH directory. If you would 
like to redefine it for a specific job, you can add the option "-scratch 
directory_name" to the run_lapw command (Section 5.1.4 UG).


Best,

William


Le 31/07/2018 à 20:16, prasad jayasena a écrit :

Dear William


Thank you. The calculation is running now. Hope it will finish smoothly


Is there a way to set this vector files to generate in the proper 
place instead of in the working directory? (Or to set DOS to get the 
files from working directory?)


Thank you again for the prompt reply

Prasad

On Tuesday, July 31, 2018, 12:01:33 p.m. CST, William 
Lafargue-dit-Hauret  wrote:



Dear Prasad,

case.vectorup/dn must be present in the scratch directory, not in the 
working directory.


Best,

William


Le 31/07/2018 à 19:55, prasad jayasena a écrit :

Dear developers and users

I am using wien2k 17.1 version. I recently completed scf calculation 
without any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI).


Now I tried calculation of DOS. But when I try *x lapw2 -p -up -qtl 
*I am getting the following error.


running in single mode
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/scratch/UB-8.5-5000-SCF.vectorup


However, in the working directory, there are two none-empty case. 
vectorup and case.vectordn files. I cannot solve this error. The 
other thing is, if I did parallel mode scf calculation I believe it 
needs to create several vectorup/dn_x files. But here it is a single 
file.


Can someone please let me know what is wrong here.

Thank you

Prasad


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--
William LAFARGUE-DIT-HAURET
PhD Student
--
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email:william.lafargue-dit-hau...@univ-rennes1.fr 


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--
William LAFARGUE-DIT-HAURET
PhD Student
--
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hau...@univ-rennes1.fr

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Re: [Wien] Error in DOS calculation with WIEN2k 17.1

2018-07-31 Thread prasad jayasena

 Dear William



Thank you. The calculation is running now. Hope it will finish smoothly




Is there a way to set this vector files to generate in the proper place instead 
of in the working directory? (Or to set DOS to get the files from working 
directory?)
Thank you again for the prompt reply
Prasad

On Tuesday, July 31, 2018, 12:01:33 p.m. CST, William Lafargue-dit-Hauret 
 wrote:  
 
  
Dear Prasad,
 
case.vectorup/dn must be present in the scratch directory, not in the working 
directory.
 
Best,
 
William
 
 
 Le 31/07/2018 à 19:55, prasad jayasena a écrit :
  
  Dear developers and users 
  I am using wien2k 17.1 version. I recently completed scf calculation without 
any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI). 
  
  Now I tried calculation of DOS. But when I try   x lapw2 -p -up -qtl   I am 
getting the following error. 
   running in single mode
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/scratch/UB-8.5-5000-SCF.vectorup


 However, in the working directory, there are two none-empty case. vectorup and 
case.vectordn files. I cannot solve this error. The other thing is, if I did 
parallel mode scf calculation I believe it needs to create several 
vectorup/dn_x files. But here it is a single file. 
  
  Can someone please let me know what is wrong here. 
  Thank you 
  Prasad

  
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 -- 
William LAFARGUE-DIT-HAURET
PhD Student
--
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hau...@univ-rennes1.fr 
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Re: [Wien] Error in DOS calculation with WIEN2k 17.1

2018-07-31 Thread William Lafargue-dit-Hauret


Dear Prasad,

case.vectorup/dn must be present in the scratch directory, not in the 
working directory.


Best,

William


Le 31/07/2018 à 19:55, prasad jayasena a écrit :

Dear developers and users

I am using wien2k 17.1 version. I recently completed scf calculation 
without any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI).


Now I tried calculation of DOS. But when I try *x lapw2 -p -up -qtl *I 
am getting the following error.


running in single mode
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/scratch/UB-8.5-5000-SCF.vectorup


However, in the working directory, there are two none-empty case. 
vectorup and case.vectordn files. I cannot solve this error. The other 
thing is, if I did parallel mode scf calculation I believe it needs to 
create several vectorup/dn_x files. But here it is a single file.


Can someone please let me know what is wrong here.

Thank you

Prasad


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--
William LAFARGUE-DIT-HAURET
PhD Student
--
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hau...@univ-rennes1.fr

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[Wien] Error in DOS calculation with WIEN2k 17.1

2018-07-31 Thread prasad jayasena

Dear developers and users
I am using wien2k 17.1 version. I recently completed scf calculation without 
any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI). 

Now I tried calculation of DOS. But when I try   x lapw2 -p -up -qtl   I am 
getting the following error.
running in single mode
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/scratch/UB-8.5-5000-SCF.vectorup


However, in the working directory, there are two none-empty case. vectorup and 
case.vectordn files. I cannot solve this error. The other thing is, if I did 
parallel mode scf calculation I believe it needs to create several 
vectorup/dn_x files. But here it is a single file. 

Can someone please let me know what is wrong here.
Thank you
Prasad
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[Wien] Error in DOS calculation

2012-01-02 Thread shamik chakrabarti

Dear wien2k users,

  We have completed SCF of a system successfully. But after achieving
convergence when we go for DOS calculation, the following error occurs
(after the command X lapw2 -qtl -c -up):

forrtl: severe (24): end-of-file during read, unit 29, file
/home/shamik/Desktop/filename/filename.energydn
Image  PCRoutineLine
Source
lapw2c 006CB65A  Unknown   Unknown  Unknown
lapw2c 006CA1D5  Unknown   Unknown  Unknown
lapw2c 0067A0C6  Unknown   Unknown  Unknown
lapw2c 00636BF6  Unknown   Unknown  Unknown
lapw2c 00636369  Unknown   Unknown  Unknown
lapw2c 006598B9  Unknown   Unknown  Unknown
lapw2c 004C1147  fermi_ 67  fermi_tmp_.F
lapw2c 0059A6F6  MAIN__278  lapw2_tmp_.F
lapw2c 00403CCC  Unknown   Unknown  Unknown
libc.so.6  003C3C01EE5D  Unknown   Unknown  Unknown
lapw2c 00403BC9  Unknown   Unknown  Unknown
1.147u 0.412s 0:01.56 99.3% 0+0k 0+20216io 0pf+0w
error: command   /home/shamik/Desktop/Wien2K_30-12-08/WIEN2k/lapw2c
uplapw2.def   failed

We are unable to understand what could be the reason for this. Any response
in this regard will be very helpful for us. Thanks in advance.

with regards,

-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] Error in DOS calculation

2012-01-02 Thread Peter Blaha

You need to calculatelapw1 -dnfirst

Am 02.01.2012 10:34, schrieb shamik chakrabarti:
 Dear wien2k users,

We have completed SCF of a system successfully. But after achieving 
 convergence when we go for DOS calculation, the following error occurs (after 
 the command X lapw2 -qtl
 -c -up):

 forrtl: severe (24): end-of-file during read, unit 29, file 
 /home/shamik/Desktop/filename/filename.energydn
 Image  PCRoutineLineSource
 lapw2c 006CB65A  Unknown   Unknown  Unknown
 lapw2c 006CA1D5  Unknown   Unknown  Unknown
 lapw2c 0067A0C6  Unknown   Unknown  Unknown
 lapw2c 00636BF6  Unknown   Unknown  Unknown
 lapw2c 00636369  Unknown   Unknown  Unknown
 lapw2c 006598B9  Unknown   Unknown  Unknown
 lapw2c 004C1147  fermi_ 67  
 fermi_tmp_.F
 lapw2c 0059A6F6  MAIN__278  
 lapw2_tmp_.F
 lapw2c 00403CCC  Unknown   Unknown  Unknown
 libc.so.6  003C3C01EE5D  Unknown   Unknown  Unknown
 lapw2c 00403BC9  Unknown   Unknown  Unknown
 1.147u 0.412s 0:01.56 99.3%   0+0k 0+20216io 0pf+0w
 error: command   /home/shamik/Desktop/Wien2K_30-12-08/WIEN2k/lapw2c 
 uplapw2.def   failed

 We are unable to understand what could be the reason for this. Any response 
 in this regard will be very helpful for us. Thanks in advance.

 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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[Wien] error during DOS calculation

2011-06-06 Thread Peter Blaha

No idea how this can happen (except that you run out of disk space or have a
sevire problem with NFS or your harddisk).

 From the line number in read_vec.F I can see that you are not using the
latest WIEN2k version. Maybe upgrading helps ?



Am 05.06.2011 16:05, schrieb shamik chakrabarti:
 Dear Dr. Peter Blaha Sir,

   As you have told we have tried the part of the calculations:
x lapw1 -c -up
x lapw1 -c -dn
 .there is no error, then
x lapw2 -c -qtl -up
x lapw2 -c -qtl -dn
 ..again there is no error. Then we went to DOS calculationthere the 
 1st step is x lapw2 -c -qtl -up  we have face no errors...but we have done 
 the same thing for the spin
 down case x lapw2 -c -qtl -dn there was an error!!!.the error is as 
 follows::

 Commandline: x lapw2 -dn -qtl -c

 Program input is: 

 /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so 
 http://10.2.1.017/lib/em64t/libiomp5.so: no version information available 
 (required by
 /usr/local/Wien2K/lapw2c)

 forrtl: severe (39): error during read, unit 10, file 
 /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn

 ImagePCRoutineLineSource

 lapw2c005121EDUnknownUnknownUnknown

 lapw2c00510CF5UnknownUnknownUnknown

 lapw2c004BCC89UnknownUnknownUnknown

 lapw2c0047970DUnknownUnknownUnknown

 lapw2c00478F5AUnknownUnknownUnknown

 lapw2c0049330AUnknownUnknownUnknown

 lapw2c0046B1DFread_vec_153read_vec_tmp_.F

 lapw2c0044A324l2main_508l2main_tmp_.F

 lapw2c0045CF4EMAIN__543lapw2_tmp_.F

 lapw2c0040359CUnknownUnknownUnknown

 libc.so.6003343E1EA4DUnknownUnknownUnknown

 lapw2c00403499UnknownUnknownUnknown

 9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w

 error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed


 Sir these we have obtained by following your advice. Looking forward to you.


 with best regards,

 Shamik Chakrabarti



 On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha pblaha at theochem.tuwien.ac.at 
 mailto:pblaha at theochem.tuwien.ac.at wrote:

 Did you try to repeat part of the calculations ?

 x lapw1 -up
 x lapw1 -dn

 x lapw2 -up -qtl
 x lapw2 -dn -qtl

 Am 05.06.2011 06:56, schrieb shamik chakrabarti:

 Dear wien2k users,
 We have written about this problem 
 before. We are still facing the error. Any help in this regard will be very 
 helpful for us.

   We have run one spin polarize calculation 
 on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got 
 the following error message::

 /usr/local/Wien2K/lapw2c: 
 /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so 
 http://10.2.1.017/lib/em64t/libiomp5.so 
 http://10.2.1.15/lib/em64t/libiomp5.so: no version
 information available (required by

 /usr/local/Wien2K/lapw2c)
 forrtl: severe (67): input statement requires too much data, unit 10, 
 file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
 Image  PCRoutineLine
 Source
 lapw2c 005121ED  Unknown   Unknown  
 Unknown
 lapw2c 00510CF5  Unknown   Unknown  
 Unknown
 lapw2c 004BCC89  Unknown   Unknown  
 Unknown
 lapw2c 0047970D  Unknown   Unknown  
 Unknown
 lapw2c 00478F5A  Unknown   Unknown  
 Unknown
 lapw2c 00494377  Unknown   Unknown  
 Unknown
 lapw2c 0049205A  Unknown   Unknown  
 Unknown
 lapw2c 0046B112  read_vec_ 152  
 read_vec_tmp_.F
 lapw2c 0044A324  l2main_   508  
 l2main_tmp_.F
 lapw2c 0045CF4E  MAIN__543  
 lapw2_tmp_.F
 lapw2c 0040359C  Unknown   Unknown  
 Unknown
 libc.so.6  003343E1EA4D  Unknown   Unknown  
 Unknown
 lapw2c 00403499  Unknown   Unknown  
 Unknown
 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
 error: command   /usr/local/Wien2K/lapw2c uplapw2.def   failed

 Only in this calculation this error is appearing. We have also 
 calculated FeMnVAl and in that case no errors appeared during DOS 
 calculation. Any response in this regard
 will be very helpful for us. Thank you in advance.

 with regards,

 --
 Shamik Chakrabarti
 Research Scholar
 Dept. of Physics  Meteorology
 Material Processing  Solid State

[Wien] error during DOS calculation

2011-06-06 Thread shamik chakrabarti

Dear Dr. Peter Blaha Sir,

   Thank you for your reply. We will check the hard disk and
also try to reinstall wien2k of the latest version.

with best regards,
Shamik Chakrabarti

On Mon, Jun 6, 2011 at 11:35 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 No idea how this can happen (except that you run out of disk space or have
 a
 sevire problem with NFS or your harddisk).

 From the line number in read_vec.F I can see that you are not using the
 latest WIEN2k version. Maybe upgrading helps ?



 Am 05.06.2011 16:05, schrieb shamik chakrabarti:

 Dear Dr. Peter Blaha Sir,

  As you have told we have tried the part of the calculations:
   x lapw1 -c -up
   x lapw1 -c -dn
 .there is no error, then
   x lapw2 -c -qtl -up
   x lapw2 -c -qtl -dn
 ..again there is no error. Then we went to DOS calculationthere
 the 1st step is x lapw2 -c -qtl -up  we have face no errors...but we have
 done the same thing for the spin
 down case x lapw2 -c -qtl -dn there was an error!!!.the error is as
 follows::

Commandline: x lapw2 -dn -qtl -c

 Program input is: 

 /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so
 http://10.2.1.017/lib/em64t/libiomp5.so: no version information
 available (required by

 /usr/local/Wien2K/lapw2c)

 forrtl: severe (39): error during read, unit 10, file
 /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn

 ImagePCRoutineLineSource

 lapw2c005121EDUnknownUnknownUnknown

 lapw2c00510CF5UnknownUnknownUnknown

 lapw2c004BCC89UnknownUnknownUnknown

 lapw2c0047970DUnknownUnknownUnknown

 lapw2c00478F5AUnknownUnknownUnknown

 lapw2c0049330AUnknownUnknownUnknown

 lapw2c0046B1DFread_vec_153read_vec_tmp_.F

 lapw2c0044A324l2main_508l2main_tmp_.F

 lapw2c0045CF4EMAIN__543lapw2_tmp_.F

 lapw2c0040359CUnknownUnknownUnknown

 libc.so.6003343E1EA4DUnknownUnknownUnknown

 lapw2c00403499UnknownUnknownUnknown

 9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w

 error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed


 Sir these we have obtained by following your advice. Looking forward to
 you.


 with best regards,

 Shamik Chakrabarti



 On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha 
 pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at
 wrote:

Did you try to repeat part of the calculations ?

x lapw1 -up
x lapw1 -dn

x lapw2 -up -qtl
x lapw2 -dn -qtl

Am 05.06.2011 06:56, schrieb shamik chakrabarti:

Dear wien2k users,
We have written about this problem
 before. We are still facing the error. Any help in this regard will be very
 helpful for us.

  We have run one spin polarize calculation
 on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got
 the following error message::

/usr/local/Wien2K/lapw2c: /opt/intel/mkl/
 10.2.1.017/lib/em64t/libiomp5.so http://10.2.1.017/lib/em64t/libiomp5.so
 http://10.2.1.15/lib/em64t/libiomp5.so: no version

information available (required by

/usr/local/Wien2K/lapw2c)
forrtl: severe (67): input statement requires too much data, unit
 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
Image  PCRoutineLine
  Source
lapw2c 005121ED  Unknown   Unknown
  Unknown
lapw2c 00510CF5  Unknown   Unknown
  Unknown
lapw2c 004BCC89  Unknown   Unknown
  Unknown
lapw2c 0047970D  Unknown   Unknown
  Unknown
lapw2c 00478F5A  Unknown   Unknown
  Unknown
lapw2c 00494377  Unknown   Unknown
  Unknown
lapw2c 0049205A  Unknown   Unknown
  Unknown
lapw2c 0046B112  read_vec_ 152
  read_vec_tmp_.F
lapw2c 0044A324  l2main_   508
  l2main_tmp_.F
lapw2c 0045CF4E  MAIN__543
  lapw2_tmp_.F
lapw2c 0040359C  Unknown   Unknown
  Unknown
libc.so.6  003343E1EA4D  Unknown   Unknown
  Unknown
lapw2c 00403499  Unknown   Unknown
  Unknown
0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
error: command   /usr/local/Wien2K/lapw2c uplapw2.def   failed

Only in this calculation this error is appearing. We have also
 calculated FeMnVAl and in that case no errors appeared during DOS
 calculation. Any response in this regard
will be

[Wien] error during DOS calculation

2011-06-06 Thread Gerhard Fecher

Maybe I did not see it or you did not give for what type of structure you did 
the calculation.
In case you calculated for a Heusler type quaternary, I checked my calculations 
(I have some hundreds for rather all existing
and many never existing Heusler compounds) and found this (FeCrVAl) and other 
similar ones
that never gave troubles independent of the used Version of Wien2k (at least if 
I did not do something stupid either intended or by chance).

Sometimes strange things about follow up errors appear that one can never get 
rid off  for whatever reason  (due to input errors or typos, even after they 
are corrected) .
It sems that sometimes faulty files survive and cause that the same error 
appears always. I could never figure out why. 
In this cases I save the struct file (if I am very sure that it is really ok) 
and delete the session and the complete directory and run
everything again from scratch. 
In some cases it seems also to appear if some new students of mine
start with calculations and try to do everything in one folder (different 
systems and optimization, and...)

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;shamik chakrabarti 
[shamikphy at gmail.com]
Gesendet: Montag, 6. Juni 2011 10:51
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] error during DOS calculation

Dear Dr. Peter Blaha Sir,

   Thank you for your reply. We will check the hard disk and also 
try to reinstall wien2k of the latest version.

with best regards,
Shamik Chakrabarti

On Mon, Jun 6, 2011 at 11:35 AM, Peter Blaha pblaha at 
theochem.tuwien.ac.atmailto:pblaha at theochem.tuwien.ac.at wrote:
No idea how this can happen (except that you run out of disk space or have a
sevire problem with NFS or your harddisk).

[Wien] error during DOS calculation

2011-06-05 Thread shamik chakrabarti

Dear wien2k users,

We have written about this problem before. We are
still facing the error. Any help in this regard will be very helpful for us.

We have run one spin polarize calculation on
FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the
following error message::

/usr/local/Wien2K/lapw2c:
/opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.sohttp://10.2.1.15/lib/em64t/libiomp5.so:
no version information available (required by /usr/local/Wien2K/lapw2c)
forrtl: severe (67): input statement requires too much data, unit 10, file
/home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
Image PCRoutineLine
Source
lapw2c 005121ED Unknown Unknown Unknown
lapw2c 00510CF5 Unknown Unknown Unknown
lapw2c 004BCC89 Unknown Unknown Unknown
lapw2c 0047970D Unknown Unknown Unknown
lapw2c 00478F5A Unknown Unknown Unknown
lapw2c 00494377 Unknown Unknown Unknown
lapw2c 0049205A Unknown Unknown Unknown
lapw2c 0046B112 read_vec_ 152
read_vec_tmp_.F
lapw2c 0044A324 l2main_ 508
l2main_tmp_.F
lapw2c 0045CF4E MAIN__543
lapw2_tmp_.F
lapw2c 0040359C Unknown Unknown Unknown
libc.so.6 003343E1EA4D Unknown Unknown Unknown
lapw2c 00403499 Unknown Unknown Unknown
0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
error: command /usr/local/Wien2K/lapw2c uplapw2.def failed

Only in this calculation this error is appearing. We have also calculated
FeMnVAl and in that case no errors appeared during DOS calculation. Any
response in this regard will be very helpful for us. Thank you in advance.

with regards,

--
Shamik Chakrabarti
Research Scholar
Dept. of Physics Meteorology
Material Processing Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] error during DOS calculation

2011-06-05 Thread Peter Blaha

Did you try to repeat part of the calculations ?

x lapw1 -up
x lapw1 -dn

x lapw2 -up -qtl
x lapw2 -dn -qtl

Am 05.06.2011 06:56, schrieb shamik chakrabarti:
 Dear wien2k users,
 We have written about this problem before. We are 
 still facing the error. Any help in this regard will be very helpful for us.

   We have run one spin polarize calculation on 
 FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the 
 following error message::

 /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so 
 http://10.2.1.15/lib/em64t/libiomp5.so: no version information available 
 (required by
 /usr/local/Wien2K/lapw2c)
 forrtl: severe (67): input statement requires too much data, unit 10, file 
 /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
 Image  PCRoutineLineSource
 lapw2c 005121ED  Unknown   Unknown  Unknown
 lapw2c 00510CF5  Unknown   Unknown  Unknown
 lapw2c 004BCC89  Unknown   Unknown  Unknown
 lapw2c 0047970D  Unknown   Unknown  Unknown
 lapw2c 00478F5A  Unknown   Unknown  Unknown
 lapw2c 00494377  Unknown   Unknown  Unknown
 lapw2c 0049205A  Unknown   Unknown  Unknown
 lapw2c 0046B112  read_vec_ 152  
 read_vec_tmp_.F
 lapw2c 0044A324  l2main_   508  
 l2main_tmp_.F
 lapw2c 0045CF4E  MAIN__543  
 lapw2_tmp_.F
 lapw2c 0040359C  Unknown   Unknown  Unknown
 libc.so.6  003343E1EA4D  Unknown   Unknown  Unknown
 lapw2c 00403499  Unknown   Unknown  Unknown
 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
 error: command   /usr/local/Wien2K/lapw2c uplapw2.def   failed

 Only in this calculation this error is appearing. We have also calculated 
 FeMnVAl and in that case no errors appeared during DOS calculation. Any 
 response in this regard
 will be very helpful for us. Thank you in advance.

 with regards,

 --
 Shamik Chakrabarti
 Research Scholar
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA



 ___
 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 during DOS calculation

2011-06-05 Thread shamik chakrabarti

Dear Dr. Peter Blaha Sir,

 As you have told we have tried the part of the calculations:
  x lapw1 -c -up
  x lapw1 -c -dn
.there is no error, then
  x lapw2 -c -qtl -up
  x lapw2 -c -qtl -dn
..again there is no error. Then we went to DOS calculationthere the
1st step is x lapw2 -c -qtl -up  we have face no errors...but we have done
the same thing for the spin down case x lapw2 -c -qtl -dn there was an
error!!!.the error is as follows::

   Commandline: x lapw2 -dn -qtl -c

Program input is: 

/usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so:
no version information available (required by /usr/local/Wien2K/lapw2c)

forrtl: severe (39): error during read, unit 10, file
/home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn

Image  PCRoutineLine
Source


lapw2c 005121ED  Unknown   Unknown  Unknown

lapw2c 00510CF5  Unknown   Unknown  Unknown

lapw2c 004BCC89  Unknown   Unknown  Unknown

lapw2c 0047970D  Unknown   Unknown  Unknown

lapw2c 00478F5A  Unknown   Unknown  Unknown

lapw2c 0049330A  Unknown   Unknown  Unknown

lapw2c 0046B1DF  read_vec_ 153
read_vec_tmp_.F

lapw2c 0044A324  l2main_   508
l2main_tmp_.F

lapw2c 0045CF4E  MAIN__543
lapw2_tmp_.F

lapw2c 0040359C  Unknown   Unknown  Unknown

libc.so.6  003343E1EA4D  Unknown   Unknown  Unknown

lapw2c 00403499  Unknown   Unknown  Unknown

9.000u 1.032s 0:03.35 299.4%  0+0k 0+11752io 0pf+0w

error: command   /usr/local/Wien2K/lapw2c dnlapw2.def   failed


Sir these we have obtained by following your advice. Looking forward to you.


with best regards,

Shamik Chakrabarti


On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 Did you try to repeat part of the calculations ?

 x lapw1 -up
 x lapw1 -dn

 x lapw2 -up -qtl
 x lapw2 -dn -qtl

 Am 05.06.2011 06:56, schrieb shamik chakrabarti:

 Dear wien2k users,
We have written about this problem before. We
 are still facing the error. Any help in this regard will be very helpful for
 us.

  We have run one spin polarize calculation on
 FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the
 following error message::

 /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so
 http://10.2.1.15/lib/em64t/libiomp5.so: no version information available
 (required by

 /usr/local/Wien2K/lapw2c)
 forrtl: severe (67): input statement requires too much data, unit 10, file
 /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
 Image  PCRoutineLineSource
 lapw2c 005121ED  Unknown   Unknown
  Unknown
 lapw2c 00510CF5  Unknown   Unknown
  Unknown
 lapw2c 004BCC89  Unknown   Unknown
  Unknown
 lapw2c 0047970D  Unknown   Unknown
  Unknown
 lapw2c 00478F5A  Unknown   Unknown
  Unknown
 lapw2c 00494377  Unknown   Unknown
  Unknown
 lapw2c 0049205A  Unknown   Unknown
  Unknown
 lapw2c 0046B112  read_vec_ 152
  read_vec_tmp_.F
 lapw2c 0044A324  l2main_   508
  l2main_tmp_.F
 lapw2c 0045CF4E  MAIN__543
  lapw2_tmp_.F
 lapw2c 0040359C  Unknown   Unknown
  Unknown
 libc.so.6  003343E1EA4D  Unknown   Unknown
  Unknown
 lapw2c 00403499  Unknown   Unknown
  Unknown
 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
 error: command   /usr/local/Wien2K/lapw2c uplapw2.def   failed

 Only in this calculation this error is appearing. We have also calculated
 FeMnVAl and in that case no errors appeared during DOS calculation. Any
 response in this regard
 will be very helpful for us. Thank you in advance.

 with regards,

 --
 Shamik Chakrabarti
 Research Scholar
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA



 ___
 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

[Wien] error during DOS calculation

2011-05-29 Thread shamik chakrabarti

Dear wien2k users,

 We have run one spin polarize calculation on
FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the
following error message::

/usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so:
no version information available (required by /usr/local/Wien2K/lapw2c)
forrtl: severe (67): input statement requires too much data, unit 10, file
/home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
Image  PCRoutineLine
Source
lapw2c 005121ED  Unknown   Unknown  Unknown
lapw2c 00510CF5  Unknown   Unknown  Unknown
lapw2c 004BCC89  Unknown   Unknown  Unknown
lapw2c 0047970D  Unknown   Unknown  Unknown
lapw2c 00478F5A  Unknown   Unknown  Unknown
lapw2c 00494377  Unknown   Unknown  Unknown
lapw2c 0049205A  Unknown   Unknown  Unknown
lapw2c 0046B112  read_vec_ 152
read_vec_tmp_.F
lapw2c 0044A324  l2main_   508
l2main_tmp_.F
lapw2c 0045CF4E  MAIN__543
lapw2_tmp_.F
lapw2c 0040359C  Unknown   Unknown  Unknown
libc.so.6  003343E1EA4D  Unknown   Unknown  Unknown
lapw2c 00403499  Unknown   Unknown  Unknown
0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
error: command   /usr/local/Wien2K/lapw2c uplapw2.def   failed

Only in this calculation this error is appearing. We have also calculated
FeMnVAl and in that case no errors appeared during DOS calculation. Any
response in this regard will be very helpful for us. Thank you in advance.

with regards,

-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Error in DOS calculation with WIEN2k 17.1

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

[Wien] Error in DOS calculation with WIEN2k 17.1

[Wien] Error in DOS calculation

[Wien] Error in DOS calculation

[Wien] error during DOS calculation

[Wien] error during DOS calculation

[Wien] error during DOS calculation

[Wien] error during DOS calculation

[Wien] error during DOS calculation

[Wien] error during DOS calculation

[Wien] error during DOS calculation

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