[Wien] Error while running run_phonon

[Ghosh SUDDHASATTWA]

Dear Dr.Blaha, 

Can you please suggest any thing to the following problem on running phonon
in Wien2k. With regard to my previous mail, I sorted out all the problems.
The received the following error initially 

forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN

2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum

Image              PC                Routine            Line        Source

 

lapw0              00000000005159B2  Unknown               Unknown  Unknown

lapw0              0000000000514944  Unknown               Unknown  Unknown

lapw0              00000000004CBE96  Unknown               Unknown  Unknown

lapw0              0000000000495FEF  Unknown               Unknown  Unknown

lapw0              00000000004958CC  Unknown               Unknown  Unknown

lapw0              00000000004AFECE  Unknown               Unknown  Unknown

lapw0              00000000004AD519  Unknown               Unknown  Unknown

lapw0              0000000000432661  MAIN__                    428  lapw0.F

lapw0              0000000000403782  Unknown               Unknown  Unknown

libc.so.6          000000347EC1D8A4  Unknown               Unknown  Unknown

lapw0              00000000004036A9  Unknown               Unknown  Unknown

 

>   stop error

 

Then I revisited my initialization. I had done the following 

Init_lapw with run_lapw- cc 0.0001 -ec 0.00001 -in1ef -i 200 -p 

Then I had done initso_lapw with run_lapw -cc 0.0001 -ec 0.000001 -so -i 200
-p 

 

Then I assume that my spin orbit initialization might have created this
problem. So I created a new directory and did the same initialization again
but only with init_lapw 

With 

Run_lapw -cc 0.00001 -ec 0.00001 -in1ef -i 200 -p

I initialized phonon 

Now my phonon job file looks like 

#!/bin/csh -f

#

set file=AB3_PHONON

#

foreach i ( \

         1  \

         2  \

         3  \

         4  \

         5  \

         6  \

         7  \

         8  \

         9  \

         10 \

         11 \

         12 \

         13 \

         14 \

         15 \

         16 \

         17 \

         18 \

 )

 cd case_$i

 echo running case_$i

#

# select other options if necessary

  run_lapw -I -i 200 -in1ef -cc 0.0001 -p -fc 0.1

#

# select other save-name if necessary

  save_lapw case_${i}_lda_rkm_k

  cd ..

end

 

I checked the case_1.dayfile and it gives 

[sghosh at nx0 case_1]$ cat case_1.dayfile

 

 

Calculating case_1 in /group5/cg/sghosh/WIEN2k/lapw/phonon/AB3_PHONON/case_1

on nx65.igcar.gov.in with PID 22002no case_1.clmsum(_old) file found, which
is n

ecessary for lapw0 !

 

>   stop error

[sghosh at nx0 case_1]$

 

 

Can you please suggest what the problem is? 

Thank you 

 

Suddhasattwa 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Tuesday, January 04, 2011 2:12 PM
To: 'A Mailing list for WIEN2k users'
Subject: [Wien] Error while running run_phonon

 

Dear Dr.Blaha, 

I changed the run_phonon job file as per your suggestions which is shown
below 

#!/bin/csh -f

#

set file=UZr2_phonon

#

foreach i ( 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 )

 cd case_$i

 echo running case_$i

#

# select other options if necessary

run_lapw -I -i 40 -cc 0.0001 -fc 0.1 -p

#

# select other save-name if necessary

  save_lapw case_${i}_gga_rkm8.00_12000k

  cd ..

end

 

However, this is the output which I got 

>   stop error

Fallback to compatibility mode with "old" save_lapw

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s

aved under case_17_gga_rkm8.00_12000k

running case_18

forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN

2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum

Image              PC                Routine            Line        Source

 

lapw0              00000000005159B2  Unknown               Unknown  Unknown

lapw0              0000000000514944  Unknown               Unknown  Unknown

lapw0              00000000004CBE96  Unknown               Unknown  Unknown

lapw0              0000000000495FEF  Unknown               Unknown  Unknown

lapw0              00000000004958CC  Unknown               Unknown  Unknown

lapw0              00000000004AFECE  Unknown               Unknown  Unknown

lapw0              00000000004AD519  Unknown               Unknown  Unknown

lapw0              0000000000432661  MAIN__                    428  lapw0.F

lapw0              0000000000403782  Unknown               Unknown  Unknown

libc.so.6          000000347EC1D8A4  Unknown               Unknown  Unknown

lapw0              00000000004036A9  Unknown               Unknown  Unknown

 

>   stop error

Fallback to compatibility mode with "old" save_lapw

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s

aved under case_18_gga_rkm8.00_12000k

 

 

It possibly suggests a typo error (I am not sure, just guessing) 

Can you please help in this regard

Suddhasattwa 

 

 

SUDDHASATTWA GHOSH 

Scientific Officer (D)

Pyrochemical Process Studies Section 

Fuel Chemistry Division 

Chemistry Group 

Indira Gandhi Centre for Atomic Research 

Kalpakkam 

Tamilnadu 

603102 

India 

 

Phone: 91-44-27480500 (Ext:24283)

Fax: 91-44-27480065

 

 

  _____  

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