Re: [Wien] Error in SCF calculation

[upasana Rani]

Yes Sir, I am using 19.1 version.
Thank you very much !

On Fri, Aug 28, 2020 at 1:21 PM Laurence Marks 
wrote:

> It is not an error, it is an informational (info) message that you can
> safely ignore. It appears that your calculation is working fine. The latest
> version (19.2) won't show this message, you appear to be using an older
> version.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Thu, Aug 27, 2020, 23:38 upasana Rani 
> wrote:
>
>> I have just installed WIEN2K and trying to do  SCF  calculation for TiC.
>>
>> in cycle 15ETEST: .000123255000   CTEST: -.0002173
>> ec cc and fc_conv 0 1 1
>>  MIXER END
>>  CORE  END
>>  LAPW2 END
>> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>>  LAPW1 END
>>  LAPW0 END
>> hup: Command not found.
>> in cycle 14ETEST: .9637   CTEST: .0039575
>> ec cc and fc_conv 1 0 1
>>  MIXER END
>>  CORE  END
>>  LAPW2 END
>> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>>  LAPW1 END
>>  LAPW0 END
>> hup: Command not found.
>> in cycle 13ETEST: .1619   CTEST: .0082294
>> ec cc and fc_conv 1 0 1
>>  MIXER END
>>  CORE  END
>>  LAPW2 END
>> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>>  LAPW1 END
>>  LAPW0 END
>> hup: Command not found.
>> ---
>>
>> The error continues in all cycles.
>>
>> TiC.struct file is as follows---
>> ---
>>
>> TiC
>> F   LATTICE,NONEQUIV.ATOMS:  2
>> MODE OF CALC=RELA unit=ang
>>   8.178738  8.178738  8.178738 90.00 90.00 90.00
>> ATOM   1: X=0. Y=0. Z=0.
>>   MULT= 1  ISPLIT= 2
>> Ti NPT=  781  R0=0.5000 RMT=2.1900   Z: 22.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>> ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
>>   MULT= 1  ISPLIT= 2
>> C  NPT=  781  R0=0.0001 RMT=1.7900   Z:  6.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>>   48  NUMBER OF SYMMETRY OPERATIONS
>>  1 0 0 0.
>>  0-1 0 0.
>>  0 0-1 0.
>>1
>>  1 0 0 0.
>>  0 0-1 0.
>>  0-1 0 0.
>>2
>> -1 0 0 0.
>>  0-1 0 0.
>>  0 0-1 0.
>>3
>> -1 0 0 0.
>>  0 0-1 0.
>>  0-1 0 0.
>>4
>>  0 1 0 0.
>> -1 0 0 0.
>>  0 0-1 0.
>>5
>>  0 0 1 0.
>> -1 0 0 0.
>>  0-1 0 0.
>>6
>>  0 1 0 0.
>>  1 0 0 0.
>>  0 0-1 0.
>>7
>>  0 0 1 0.
>>  1 0 0 0.
>>  0-1 0 0.
>>8
>>  0 1 0 0.
>>  0 0-1 0.
>> -1 0 0 0.
>>9
>>  0 0 1 0.
>>  0-1 0 0.
>> -1 0 0 0.
>>   10
>>  0 1 0 0.
>>  0 0-1 0.
>>  1 0 0 0.
>>   11
>>  0 0 1 0.
>>  0-1 0 0.
>>  1 0 0 0.
>>   12
>>  0-1 0 0.
>> -1 0 0 0.
>>  0 0-1 0.
>>   13
>>  0-1 0 0.
>>  1 0 0 0.
>>  0 0-1 0.
>>   14
>>  0 0-1 0.
>> -1 0 0 0.
>>  0-1 0 0.
>>   15
>>  0 0-1 0.
>>  1 0 0 0.
>>  0-1 0 0.
>>   16
>>  1 0 0 0.
>>  0 1 0 0.
>>  0 0-1 0.
>>   17
>> -1 0 0 0.
>>  0 1 0 0.
>>  0 0-1 0.
>>   18
>>  1 0 0 0.
>>  0 0 1 0.
>>  0-1 0 0.
>>   19
>> -1 0 0 0.
>>  0 0 1 0.
>>  0-1 0 0.
>>   20
>>  0-1 0 0.
>>  0 0-1 0.
>> -1 0 0 0.
>>   21
>>  0 0-1 0.
>>  0-1 0 0.
>> -1 0 0 0.
>>   22
>>  0-1 0 0.
>>  0 0-1 0.
>>  1 0 0 0.
>>   23
>>  0 0-1 0.
>>  0-1 0 0.
>>  1 0 0 0.
>>   24
>>  0 0 1 0.
>>  0 1 0 0.
>> -1 0 0 0.
>>   25
>>  0 1 0 0.
>>  0 0 1 0.
>> -1 0 0 0.
>>   26
>>  0 0 1 0.
>>  0 1 0 0.
>>  1 0 0 0.
>>   27
>>  0 1 0 0.
>>  0 0 1 0.
>>  1 0 0 0.
>>   28
>>  1 0 0 0.
>>  0 0-1 0.
>>  0 1 0 0.
>>   29
>> -1 0 0 0.
>>  0 0-1 0.
>>  0 1 0 0.
>>   30
>>  1 0 0 0.
>>  0-1 0 0.
>>  0 0 1 0.
>>   31
>> -1 0 0 0.
>>  0-1 0 0.
>>  0 0 1 0.
>>   32
>>  0 0 1 0.
>> -1 0 0 0.
>>  0 1 0 0.
>>   33
>>  0 0 1 0.
>>  1 0 0 0.
>>  0 1 0 0.
>>   34
>>  0 1 0 

Re: [Wien] Error in SCF calculation

[Laurence Marks]

It is not an error, it is an informational (info) message that you can
safely ignore. It appears that your calculation is working fine. The latest
version (19.2) won't show this message, you appear to be using an older
version.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Aug 27, 2020, 23:38 upasana Rani 
wrote:

> I have just installed WIEN2K and trying to do  SCF  calculation for TiC.
>
> in cycle 15ETEST: .000123255000   CTEST: -.0002173
> ec cc and fc_conv 0 1 1
>  MIXER END
>  CORE  END
>  LAPW2 END
> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>  LAPW1 END
>  LAPW0 END
> hup: Command not found.
> in cycle 14ETEST: .9637   CTEST: .0039575
> ec cc and fc_conv 1 0 1
>  MIXER END
>  CORE  END
>  LAPW2 END
> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>  LAPW1 END
>  LAPW0 END
> hup: Command not found.
> in cycle 13ETEST: .1619   CTEST: .0082294
> ec cc and fc_conv 1 0 1
>  MIXER END
>  CORE  END
>  LAPW2 END
> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>  LAPW1 END
>  LAPW0 END
> hup: Command not found.
> ---
>
> The error continues in all cycles.
>
> TiC.struct file is as follows---
> ---
>
> TiC
> F   LATTICE,NONEQUIV.ATOMS:  2
> MODE OF CALC=RELA unit=ang
>   8.178738  8.178738  8.178738 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 2
> Ti NPT=  781  R0=0.5000 RMT=2.1900   Z: 22.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT= 2
> C  NPT=  781  R0=0.0001 RMT=1.7900   Z:  6.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>   48  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>1
>  1 0 0 0.
>  0 0-1 0.
>  0-1 0 0.
>2
> -1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>3
> -1 0 0 0.
>  0 0-1 0.
>  0-1 0 0.
>4
>  0 1 0 0.
> -1 0 0 0.
>  0 0-1 0.
>5
>  0 0 1 0.
> -1 0 0 0.
>  0-1 0 0.
>6
>  0 1 0 0.
>  1 0 0 0.
>  0 0-1 0.
>7
>  0 0 1 0.
>  1 0 0 0.
>  0-1 0 0.
>8
>  0 1 0 0.
>  0 0-1 0.
> -1 0 0 0.
>9
>  0 0 1 0.
>  0-1 0 0.
> -1 0 0 0.
>   10
>  0 1 0 0.
>  0 0-1 0.
>  1 0 0 0.
>   11
>  0 0 1 0.
>  0-1 0 0.
>  1 0 0 0.
>   12
>  0-1 0 0.
> -1 0 0 0.
>  0 0-1 0.
>   13
>  0-1 0 0.
>  1 0 0 0.
>  0 0-1 0.
>   14
>  0 0-1 0.
> -1 0 0 0.
>  0-1 0 0.
>   15
>  0 0-1 0.
>  1 0 0 0.
>  0-1 0 0.
>   16
>  1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>   17
> -1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>   18
>  1 0 0 0.
>  0 0 1 0.
>  0-1 0 0.
>   19
> -1 0 0 0.
>  0 0 1 0.
>  0-1 0 0.
>   20
>  0-1 0 0.
>  0 0-1 0.
> -1 0 0 0.
>   21
>  0 0-1 0.
>  0-1 0 0.
> -1 0 0 0.
>   22
>  0-1 0 0.
>  0 0-1 0.
>  1 0 0 0.
>   23
>  0 0-1 0.
>  0-1 0 0.
>  1 0 0 0.
>   24
>  0 0 1 0.
>  0 1 0 0.
> -1 0 0 0.
>   25
>  0 1 0 0.
>  0 0 1 0.
> -1 0 0 0.
>   26
>  0 0 1 0.
>  0 1 0 0.
>  1 0 0 0.
>   27
>  0 1 0 0.
>  0 0 1 0.
>  1 0 0 0.
>   28
>  1 0 0 0.
>  0 0-1 0.
>  0 1 0 0.
>   29
> -1 0 0 0.
>  0 0-1 0.
>  0 1 0 0.
>   30
>  1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>   31
> -1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>   32
>  0 0 1 0.
> -1 0 0 0.
>  0 1 0 0.
>   33
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>   34
>  0 1 0 0.
> -1 0 0 0.
>  0 0 1 0.
>   35
>  0 1 0 0.
>  1 0 0 0.
>  0 0 1 0.
>   36
>  0 0-1 0.
>  0 1 0 0.
> -1 0 0 0.
>   37
>  0-1 0 0.
>  0 0 1 0.
> -1 0 0 0.
>   38
>  0 0-1 0.
>  0 1 0 0.
>  1 0 0 

Re: [Wien] Error in SCF calculation

[upasana Rani]

I have just installed WIEN2K and trying to do  SCF  calculation for TiC.

in cycle 15ETEST: .000123255000   CTEST: -.0002173
ec cc and fc_conv 0 1 1
 MIXER END
 CORE  END
 LAPW2 END
forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
 LAPW1 END
 LAPW0 END
hup: Command not found.
in cycle 14ETEST: .9637   CTEST: .0039575
ec cc and fc_conv 1 0 1
 MIXER END
 CORE  END
 LAPW2 END
forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
 LAPW1 END
 LAPW0 END
hup: Command not found.
in cycle 13ETEST: .1619   CTEST: .0082294
ec cc and fc_conv 1 0 1
 MIXER END
 CORE  END
 LAPW2 END
forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
 LAPW1 END
 LAPW0 END
hup: Command not found.
---

The error continues in all cycles.

TiC.struct file is as follows---
---

TiC
F   LATTICE,NONEQUIV.ATOMS:  2
MODE OF CALC=RELA unit=ang
  8.178738  8.178738  8.178738 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Ti NPT=  781  R0=0.5000 RMT=2.1900   Z: 22.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 2
C  NPT=  781  R0=0.0001 RMT=1.7900   Z:  6.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  48  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   3
-1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   4
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   5
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   6
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0 1 0.
 1 0 0 0.
 0-1 0 0.
   8
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   9
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
  10
 0 1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0 1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
  13
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
  14
 0 0-1 0.
-1 0 0 0.
 0-1 0 0.
  15
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
  16
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
  17
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
  18
 1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  19
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  20
 0-1 0 0.
 0 0-1 0.
-1 0 0 0.
  21
 0 0-1 0.
 0-1 0 0.
-1 0 0 0.
  22
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  23
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  24
 0 0 1 0.
 0 1 0 0.
-1 0 0 0.
  25
 0 1 0 0.
 0 0 1 0.
-1 0 0 0.
  26
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  27
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  28
 1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  29
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  30
 1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  31
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  32
 0 0 1 0.
-1 0 0 0.
 0 1 0 0.
  33
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  34
 0 1 0 0.
-1 0 0 0.
 0 0 1 0.
  35
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  36
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  37
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  38
 0 0-1 0.
 0 1 0 0.
 1 0 0 0.
  39
 0-1 0 0.
 0 0 1 0.
 1 0 0 0.
  40
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  41
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  42
 0 0-1 0.
 1 0 0 0.
 0 1 0 0.
  43
 0-1 0 0.
 1 0 0 0.
 0 0 1 0.
  44
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  45
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  46
-1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  47
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  --

Kindly tell the solution.

Thank you!


On Thu, Aug 27, 2020 at 5:02 PM Laurence Marks 
wrote:

> As stated in the mailing list guide
> http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/
>
> "You need to supply more info (what did you do 

Re: [Wien] Error in SCF calculation

[Laurence Marks]

As stated in the mailing list guide
http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/

"You need to supply more info (what did you do so far?, what was the
specific task?, what is in the error and output files,... maybe we need the
struct-file, the scf-file or an input-file, as an attachment."

In addition, is that a true error or just an information (info) printout?
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Aug 27, 2020, 06:19 upasana Rani 
wrote:

> Dear Users,
> Greetings!
> I am using WIEN2k_19.1. When I run scf calculation using WC potential
> functional, I found this error.
>
> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
> ---
>
> Kindly tell me the solution.
> Thanks !
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
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> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HwdgKVfDRM2Y90wXffNEJ6lVj3aA7aRdTLP6r15Gy7yliQm2_tQCeMv7Cjh-VCP68lzGhQ$
>
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SEARCH the MAILING-LIST at:  
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[Wien] Error in SCF calculation

[upasana Rani]

Dear Users,
Greetings!
I am using WIEN2k_19.1. When I run scf calculation using WC potential
functional, I found this error.

forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
---

Kindly tell me the solution.
Thanks !
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Error during scf calculation of PbI2

[Subhasis Panda]

Dear Prof. Marks,
Actually we are trying to estimate the formation energy of RbPbI3 in the
orthorhombic phase and wanted to check its chemical stability.
As RbPbI3 -> RbI + PbI2, we are trying to estimate the energy for RbI and
PbI2 respectively so that we could conclude whether the process is
endo/exothermic in nature.

On Thu, Jan 16, 2020 at 8:10 PM Laurence Marks 
wrote:

> This is not straightforward.
>
> The leakage is a bit large, and you can avoid it by either increasing the
> RMT, doing "touch .lcore" or decreasing the energy during lstart (and/or
> using a numerical value, e.g. 0.999). The second uses dstart to put the
> tails from the core into the interstitial. All three are more advanced
> methods, as are HDLOs.
>
> I expect the difference in total energy is much smaller than the intrinsic
> errors of the functional. Since, if I remember correctly, you are comparing
> different iodides I would ignore it for the moment. There are other things
> such as spin-orbit coupling (Pb & I are heavy) that could be important.
>
> N.B.: for comparisons ensure that the Pb atoms all your calculations have
> the same RMT.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Thu, Jan 16, 2020, 07:47 Subhasis Panda  wrote:
>
>> After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31),
>> it shows warning in total energy.  Then I searched case.scf file and found
>> ":NEC01: NUCLEAR AND ELECTRONIC CHARGE188.0   187.98488
>>  :WAR   :   NEC01: average large charge leakage:  5.038470138648184E-003
>> e/atom".
>> If I increase RMT values of Pb/I, the foolwing message is shown after the
>> initialization step
>> "atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
>> atom 1 has a large sphere and is a heavy element, consider setting HDLOs
>> and/or larger LVNS".
>> There is no warning in total energy for the last and upto 6th last
>> iterations. May I ignor this warning and continue the calculation?
>>
>> Kindly guide me.
>>
>>
>> On Tue, 14 Jan 2020, 15:57 Subhasis Panda, 
>> wrote:
>>
>>> Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now
>>> working fine.
>>>
>>> On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks <
>>> laurence.ma...@gmail.com> wrote:
>>>
 You positions are wrong -- just look at them! You have PbI6 with
 overlapping atoms because you have 0. for instance, and need
 0..

 _
 Professor Laurence Marks
 "Research is to see what everybody else has seen, and to think what
 nobody else has thought", Albert Szent-Gyorgi
 www.numis.northwestern.edu

 On Mon, Jan 13, 2020, 23:10 Subhasis Panda 
 wrote:

> Dear wien2k users,
> I'm trying to calculate the formation energy for RbPbI3. For that, I'm
> trying to estimate the energy of PbI2 and RbI. I've already calculated the
> energy for  RbPbI3.
>
> During the run_lapw step, the following error is encountered. Looking
> forward to your kind help.
>
> "hup: Command not found.
>
>  LAPW0 END
> SELECT - Error
> grep: lapw2*.error: No such file or directory
>
> >   stop error"
>
> I have searched the mailing list for a solution and also tried to run the 
> same by changing RMT values. Still the error persists. I'm not performing 
> any parallel calculations.
>
> Following is the struct file.
>
>
> pbi2-3
> H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
> MODE OF CALC=RELA unit=ang
>   8.613375  8.613375 13.201632 90.00 90.00120.00
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> Pb NPT=  781  R0=0.0500 RMT=2.5000   Z: 82.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0. Y=0.6667 Z=0.2675
>   MULT= 6  ISPLIT= 8
>   -2: X=0.6667 Y=0. Z=0.7325
>   -2: X=0. Y=0. Z=0.2675
>   -2: X=0.6667 Y=0.3334 Z=0.7325
>   -2: X=0.3334 Y=0.6667 Z=0.2675
>   -2: X=0. Y=0. Z=0.7325
> I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.000
> LOCAL ROT MATRIX:0.000 0.500 0.8660254
>  0.000-0.8660254 0.500
>  1.000 0.000 0.000
>   12  NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.
> -1 1 0 0.
>  0 0-1 0.
>1
> -1 1 0 0.
> -1 0 0 0.
>  0 0 1 0.
>2
> -1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>3
> -1 1 0 0.

Re: [Wien] Error during scf calculation of PbI2

[Laurence Marks]

This is not straightforward.

The leakage is a bit large, and you can avoid it by either increasing the
RMT, doing "touch .lcore" or decreasing the energy during lstart (and/or
using a numerical value, e.g. 0.999). The second uses dstart to put the
tails from the core into the interstitial. All three are more advanced
methods, as are HDLOs.

I expect the difference in total energy is much smaller than the intrinsic
errors of the functional. Since, if I remember correctly, you are comparing
different iodides I would ignore it for the moment. There are other things
such as spin-orbit coupling (Pb & I are heavy) that could be important.

N.B.: for comparisons ensure that the Pb atoms all your calculations have
the same RMT.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Jan 16, 2020, 07:47 Subhasis Panda  wrote:

> After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31),
> it shows warning in total energy.  Then I searched case.scf file and found
> ":NEC01: NUCLEAR AND ELECTRONIC CHARGE188.0   187.98488
>  :WAR   :   NEC01: average large charge leakage:  5.038470138648184E-003
> e/atom".
> If I increase RMT values of Pb/I, the foolwing message is shown after the
> initialization step
> "atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
> atom 1 has a large sphere and is a heavy element, consider setting HDLOs
> and/or larger LVNS".
> There is no warning in total energy for the last and upto 6th last
> iterations. May I ignor this warning and continue the calculation?
>
> Kindly guide me.
>
>
> On Tue, 14 Jan 2020, 15:57 Subhasis Panda,  wrote:
>
>> Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now
>> working fine.
>>
>> On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks 
>> wrote:
>>
>>> You positions are wrong -- just look at them! You have PbI6 with
>>> overlapping atoms because you have 0. for instance, and need
>>> 0..
>>>
>>> _
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Gyorgi
>>> www.numis.northwestern.edu
>>>
>>> On Mon, Jan 13, 2020, 23:10 Subhasis Panda 
>>> wrote:
>>>
 Dear wien2k users,
 I'm trying to calculate the formation energy for RbPbI3. For that, I'm
 trying to estimate the energy of PbI2 and RbI. I've already calculated the
 energy for  RbPbI3.

 During the run_lapw step, the following error is encountered. Looking
 forward to your kind help.

 "hup: Command not found.

  LAPW0 END
 SELECT - Error
 grep: lapw2*.error: No such file or directory

 >   stop error"

 I have searched the mailing list for a solution and also tried to run the 
 same by changing RMT values. Still the error persists. I'm not performing 
 any parallel calculations.

 Following is the struct file.


 pbi2-3
 H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
 MODE OF CALC=RELA unit=ang
   8.613375  8.613375 13.201632 90.00 90.00120.00
 ATOM  -1: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT= 4
 Pb NPT=  781  R0=0.0500 RMT=2.5000   Z: 82.000
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM  -2: X=0. Y=0.6667 Z=0.2675
   MULT= 6  ISPLIT= 8
   -2: X=0.6667 Y=0. Z=0.7325
   -2: X=0. Y=0. Z=0.2675
   -2: X=0.6667 Y=0.3334 Z=0.7325
   -2: X=0.3334 Y=0.6667 Z=0.2675
   -2: X=0. Y=0. Z=0.7325
 I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.000
 LOCAL ROT MATRIX:0.000 0.500 0.8660254
  0.000-0.8660254 0.500
  1.000 0.000 0.000
   12  NUMBER OF SYMMETRY OPERATIONS
 -1 0 0 0.
 -1 1 0 0.
  0 0-1 0.
1
 -1 1 0 0.
 -1 0 0 0.
  0 0 1 0.
2
 -1 0 0 0.
  0-1 0 0.
  0 0-1 0.
3
 -1 1 0 0.
  0 1 0 0.
  0 0 1 0.
4
  0-1 0 0.
 -1 0 0 0.
  0 0 1 0.
5
  0 1 0 0.
 -1 1 0 0.
  0 0-1 0.
6
  0-1 0 0.
  1-1 0 0.
  0 0 1 0.
7
  0 1 0 0.
  1 0 0 0.
  0 0-1 0.
8
  1-1 0 0.
  0-1 0 0.
  0 0-1 0.
9
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.

Re: [Wien] Error during scf calculation of PbI2

[Subhasis Panda]

After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31),
it shows warning in total energy.  Then I searched case.scf file and found
":NEC01: NUCLEAR AND ELECTRONIC CHARGE188.0   187.98488
 :WAR   :   NEC01: average large charge leakage:  5.038470138648184E-003
e/atom".
If I increase RMT values of Pb/I, the foolwing message is shown after the
initialization step
"atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
atom 1 has a large sphere and is a heavy element, consider setting HDLOs
and/or larger LVNS".
There is no warning in total energy for the last and upto 6th last
iterations. May I ignor this warning and continue the calculation?

Kindly guide me.


On Tue, 14 Jan 2020, 15:57 Subhasis Panda,  wrote:

> Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now
> working fine.
>
> On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks 
> wrote:
>
>> You positions are wrong -- just look at them! You have PbI6 with
>> overlapping atoms because you have 0. for instance, and need
>> 0..
>>
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu
>>
>> On Mon, Jan 13, 2020, 23:10 Subhasis Panda 
>> wrote:
>>
>>> Dear wien2k users,
>>> I'm trying to calculate the formation energy for RbPbI3. For that, I'm
>>> trying to estimate the energy of PbI2 and RbI. I've already calculated the
>>> energy for  RbPbI3.
>>>
>>> During the run_lapw step, the following error is encountered. Looking
>>> forward to your kind help.
>>>
>>> "hup: Command not found.
>>>
>>>  LAPW0 END
>>> SELECT - Error
>>> grep: lapw2*.error: No such file or directory
>>>
>>> >   stop error"
>>>
>>> I have searched the mailing list for a solution and also tried to run the 
>>> same by changing RMT values. Still the error persists. I'm not performing 
>>> any parallel calculations.
>>>
>>> Following is the struct file.
>>>
>>>
>>> pbi2-3
>>> H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
>>> MODE OF CALC=RELA unit=ang
>>>   8.613375  8.613375 13.201632 90.00 90.00120.00
>>> ATOM  -1: X=0. Y=0. Z=0.
>>>   MULT= 1  ISPLIT= 4
>>> Pb NPT=  781  R0=0.0500 RMT=2.5000   Z: 82.000
>>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>>  0.000 1.000 0.000
>>>  0.000 0.000 1.000
>>> ATOM  -2: X=0. Y=0.6667 Z=0.2675
>>>   MULT= 6  ISPLIT= 8
>>>   -2: X=0.6667 Y=0. Z=0.7325
>>>   -2: X=0. Y=0. Z=0.2675
>>>   -2: X=0.6667 Y=0.3334 Z=0.7325
>>>   -2: X=0.3334 Y=0.6667 Z=0.2675
>>>   -2: X=0. Y=0. Z=0.7325
>>> I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.000
>>> LOCAL ROT MATRIX:0.000 0.500 0.8660254
>>>  0.000-0.8660254 0.500
>>>  1.000 0.000 0.000
>>>   12  NUMBER OF SYMMETRY OPERATIONS
>>> -1 0 0 0.
>>> -1 1 0 0.
>>>  0 0-1 0.
>>>1
>>> -1 1 0 0.
>>> -1 0 0 0.
>>>  0 0 1 0.
>>>2
>>> -1 0 0 0.
>>>  0-1 0 0.
>>>  0 0-1 0.
>>>3
>>> -1 1 0 0.
>>>  0 1 0 0.
>>>  0 0 1 0.
>>>4
>>>  0-1 0 0.
>>> -1 0 0 0.
>>>  0 0 1 0.
>>>5
>>>  0 1 0 0.
>>> -1 1 0 0.
>>>  0 0-1 0.
>>>6
>>>  0-1 0 0.
>>>  1-1 0 0.
>>>  0 0 1 0.
>>>7
>>>  0 1 0 0.
>>>  1 0 0 0.
>>>  0 0-1 0.
>>>8
>>>  1-1 0 0.
>>>  0-1 0 0.
>>>  0 0-1 0.
>>>9
>>>  1 0 0 0.
>>>  0 1 0 0.
>>>  0 0 1 0.
>>>   10
>>>  1-1 0 0.
>>>  1 0 0 0.
>>>  0 0-1 0.
>>>   11
>>>  1 0 0 0.
>>>  1-1 0 0.
>>>  0 0 1 0.
>>>   12
>>>
>>>
>>> --
>>>
>>>
>>>
>>> Best regards,
>>> 
>>> Subhasis Panda
>>> Assistant Professor
>>> Department of Physics
>>> National Institute of Technology Silchar
>>> Assam, India  - 788010.
>>>
>>> -
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>>
>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=F_DYy0vIEA6uIF-GJQw1ZgZk1Pfz0hahddlPsIpgP_Y=
>>> SEARCH the MAILING-LIST at:
>>> 

Re: [Wien] Error during scf calculation of PbI2

[Subhasis Panda]

Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now
working fine.

On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks 
wrote:

> You positions are wrong -- just look at them! You have PbI6 with
> overlapping atoms because you have 0. for instance, and need
> 0..
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Mon, Jan 13, 2020, 23:10 Subhasis Panda  wrote:
>
>> Dear wien2k users,
>> I'm trying to calculate the formation energy for RbPbI3. For that, I'm
>> trying to estimate the energy of PbI2 and RbI. I've already calculated the
>> energy for  RbPbI3.
>>
>> During the run_lapw step, the following error is encountered. Looking
>> forward to your kind help.
>>
>> "hup: Command not found.
>>
>>  LAPW0 END
>> SELECT - Error
>> grep: lapw2*.error: No such file or directory
>>
>> >   stop error"
>>
>> I have searched the mailing list for a solution and also tried to run the 
>> same by changing RMT values. Still the error persists. I'm not performing 
>> any parallel calculations.
>>
>> Following is the struct file.
>>
>>
>> pbi2-3
>> H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
>> MODE OF CALC=RELA unit=ang
>>   8.613375  8.613375 13.201632 90.00 90.00120.00
>> ATOM  -1: X=0. Y=0. Z=0.
>>   MULT= 1  ISPLIT= 4
>> Pb NPT=  781  R0=0.0500 RMT=2.5000   Z: 82.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>> ATOM  -2: X=0. Y=0.6667 Z=0.2675
>>   MULT= 6  ISPLIT= 8
>>   -2: X=0.6667 Y=0. Z=0.7325
>>   -2: X=0. Y=0. Z=0.2675
>>   -2: X=0.6667 Y=0.3334 Z=0.7325
>>   -2: X=0.3334 Y=0.6667 Z=0.2675
>>   -2: X=0. Y=0. Z=0.7325
>> I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.000
>> LOCAL ROT MATRIX:0.000 0.500 0.8660254
>>  0.000-0.8660254 0.500
>>  1.000 0.000 0.000
>>   12  NUMBER OF SYMMETRY OPERATIONS
>> -1 0 0 0.
>> -1 1 0 0.
>>  0 0-1 0.
>>1
>> -1 1 0 0.
>> -1 0 0 0.
>>  0 0 1 0.
>>2
>> -1 0 0 0.
>>  0-1 0 0.
>>  0 0-1 0.
>>3
>> -1 1 0 0.
>>  0 1 0 0.
>>  0 0 1 0.
>>4
>>  0-1 0 0.
>> -1 0 0 0.
>>  0 0 1 0.
>>5
>>  0 1 0 0.
>> -1 1 0 0.
>>  0 0-1 0.
>>6
>>  0-1 0 0.
>>  1-1 0 0.
>>  0 0 1 0.
>>7
>>  0 1 0 0.
>>  1 0 0 0.
>>  0 0-1 0.
>>8
>>  1-1 0 0.
>>  0-1 0 0.
>>  0 0-1 0.
>>9
>>  1 0 0 0.
>>  0 1 0 0.
>>  0 0 1 0.
>>   10
>>  1-1 0 0.
>>  1 0 0 0.
>>  0 0-1 0.
>>   11
>>  1 0 0 0.
>>  1-1 0 0.
>>  0 0 1 0.
>>   12
>>
>>
>> --
>>
>>
>>
>> Best regards,
>> 
>> Subhasis Panda
>> Assistant Professor
>> Department of Physics
>> National Institute of Technology Silchar
>> Assam, India  - 788010.
>>
>> -
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=F_DYy0vIEA6uIF-GJQw1ZgZk1Pfz0hahddlPsIpgP_Y=
>> SEARCH the MAILING-LIST at:
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=sNrFGmjVtgt4lDtr4mSYt1P3Lzgpi-j1F77vroMY5Ck=
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 



Best regards,

Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

-
___
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SEARCH the MAILING-LIST at:  

Re: [Wien] Error during scf calculation of PbI2

[Laurence Marks]

You positions are wrong -- just look at them! You have PbI6 with
overlapping atoms because you have 0. for instance, and need
0..

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Jan 13, 2020, 23:10 Subhasis Panda  wrote:

> Dear wien2k users,
> I'm trying to calculate the formation energy for RbPbI3. For that, I'm
> trying to estimate the energy of PbI2 and RbI. I've already calculated the
> energy for  RbPbI3.
>
> During the run_lapw step, the following error is encountered. Looking
> forward to your kind help.
>
> "hup: Command not found.
>
>  LAPW0 END
> SELECT - Error
> grep: lapw2*.error: No such file or directory
>
> >   stop error"
>
> I have searched the mailing list for a solution and also tried to run the 
> same by changing RMT values. Still the error persists. I'm not performing any 
> parallel calculations.
>
> Following is the struct file.
>
>
> pbi2-3
> H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
> MODE OF CALC=RELA unit=ang
>   8.613375  8.613375 13.201632 90.00 90.00120.00
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> Pb NPT=  781  R0=0.0500 RMT=2.5000   Z: 82.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0. Y=0.6667 Z=0.2675
>   MULT= 6  ISPLIT= 8
>   -2: X=0.6667 Y=0. Z=0.7325
>   -2: X=0. Y=0. Z=0.2675
>   -2: X=0.6667 Y=0.3334 Z=0.7325
>   -2: X=0.3334 Y=0.6667 Z=0.2675
>   -2: X=0. Y=0. Z=0.7325
> I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.000
> LOCAL ROT MATRIX:0.000 0.500 0.8660254
>  0.000-0.8660254 0.500
>  1.000 0.000 0.000
>   12  NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.
> -1 1 0 0.
>  0 0-1 0.
>1
> -1 1 0 0.
> -1 0 0 0.
>  0 0 1 0.
>2
> -1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>3
> -1 1 0 0.
>  0 1 0 0.
>  0 0 1 0.
>4
>  0-1 0 0.
> -1 0 0 0.
>  0 0 1 0.
>5
>  0 1 0 0.
> -1 1 0 0.
>  0 0-1 0.
>6
>  0-1 0 0.
>  1-1 0 0.
>  0 0 1 0.
>7
>  0 1 0 0.
>  1 0 0 0.
>  0 0-1 0.
>8
>  1-1 0 0.
>  0-1 0 0.
>  0 0-1 0.
>9
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>   10
>  1-1 0 0.
>  1 0 0 0.
>  0 0-1 0.
>   11
>  1 0 0 0.
>  1-1 0 0.
>  0 0 1 0.
>   12
>
>
> --
>
>
>
> Best regards,
> 
> Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=F_DYy0vIEA6uIF-GJQw1ZgZk1Pfz0hahddlPsIpgP_Y=
> SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=sNrFGmjVtgt4lDtr4mSYt1P3Lzgpi-j1F77vroMY5Ck=
>
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Re: [Wien] Error during scf calculation of PbI2

[Gavin Abo]

Yes, the SELECT error can be due to a bad struct file:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html

You are correct to post the struct file as the problem is likely do to it.

I see 0.6667 in your struct file below instead of perhaps 
0.6667, did you check if you have the 2/3 and 1/3 problem with your 
struct file:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14955.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10094.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06287.html


On 1/13/2020 10:13 PM, Subhasis Panda wrote:

Dear wien2k users,
I'm trying to calculate the formation energy for RbPbI3. For that, I'm 
trying to estimate the energy of PbI2 and RbI. I've already calculated 
the energy for RbPbI3.


During the run_lapw step, the following error is encountered. Looking 
forward to your kind help.


"hup: Command not found.
  LAPW0 END
SELECT - Error
grep: lapw2*.error: No such file or directory

>   stop error"
I have searched the mailing list for a solution and also tried to run the same 
by changing RMT values. Still the error persists. I'm not performing any 
parallel calculations.
Following is the struct file.


pbi2-3
H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
MODE OF CALC=RELA unit=ang
   8.613375  8.613375 13.201632 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
           MULT= 1          ISPLIT= 4
Pb         NPT=  781  R0=0.0500 RMT=    2.5000   Z: 82.000
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.2675
           MULT= 6          ISPLIT= 8
       -2: X=0.6667 Y=0. Z=0.7325
       -2: X=0. Y=0. Z=0.2675
       -2: X=0.6667 Y=0.3334 Z=0.7325
       -2: X=0.3334 Y=0.6667 Z=0.2675
       -2: X=0. Y=0. Z=0.7325
I          NPT=  781  R0=0.1000 RMT=    2.5000   Z: 53.000
LOCAL ROT MATRIX:    0.000 0.500 0.8660254
                      0.000-0.8660254 0.500
                      1.000 0.000 0.000
   12      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
  0 0-1 0.
        1
-1 1 0 0.
-1 0 0 0.
  0 0 1 0.
        2
-1 0 0 0.
  0-1 0 0.
  0 0-1 0.
        3
-1 1 0 0.
  0 1 0 0.
  0 0 1 0.
        4
  0-1 0 0.
-1 0 0 0.
  0 0 1 0.
        5
  0 1 0 0.
-1 1 0 0.
  0 0-1 0.
        6
  0-1 0 0.
  1-1 0 0.
  0 0 1 0.
        7
  0 1 0 0.
  1 0 0 0.
  0 0-1 0.
        8
  1-1 0 0.
  0-1 0 0.
  0 0-1 0.
        9
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.
       10
  1-1 0 0.
  1 0 0 0.
  0 0-1 0.
       11
  1 0 0 0.
  1-1 0 0.
  0 0 1 0.
       12

--



Best regards,

Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

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[Wien] Error during scf calculation of PbI2

[Subhasis Panda]

Dear wien2k users,
I'm trying to calculate the formation energy for RbPbI3. For that, I'm
trying to estimate the energy of PbI2 and RbI. I've already calculated the
energy for  RbPbI3.

During the run_lapw step, the following error is encountered. Looking
forward to your kind help.

"hup: Command not found.

 LAPW0 END
SELECT - Error
grep: lapw2*.error: No such file or directory

>   stop error"

I have searched the mailing list for a solution and also tried to run
the same by changing RMT values. Still the error persists. I'm not
performing any parallel calculations.

Following is the struct file.


pbi2-3
H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
MODE OF CALC=RELA unit=ang
  8.613375  8.613375 13.201632 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
Pb NPT=  781  R0=0.0500 RMT=2.5000   Z: 82.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.2675
  MULT= 6  ISPLIT= 8
  -2: X=0.6667 Y=0. Z=0.7325
  -2: X=0. Y=0. Z=0.2675
  -2: X=0.6667 Y=0.3334 Z=0.7325
  -2: X=0.3334 Y=0.6667 Z=0.2675
  -2: X=0. Y=0. Z=0.7325
I  NPT=  781  R0=0.1000 RMT=2.5000   Z: 53.000
LOCAL ROT MATRIX:0.000 0.500 0.8660254
 0.000-0.8660254 0.500
 1.000 0.000 0.000
  12  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 1 0 0.
-1 0 0 0.
 0 0 1 0.
   2
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   3
-1 1 0 0.
 0 1 0 0.
 0 0 1 0.
   4
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
   5
 0 1 0 0.
-1 1 0 0.
 0 0-1 0.
   6
 0-1 0 0.
 1-1 0 0.
 0 0 1 0.
   7
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   8
 1-1 0 0.
 0-1 0 0.
 0 0-1 0.
   9
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  10
 1-1 0 0.
 1 0 0 0.
 0 0-1 0.
  11
 1 0 0 0.
 1-1 0 0.
 0 0 1 0.
  12


-- 



Best regards,

Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

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Re: [Wien] error in SCF calculation

[Laurence Marks]

Please do the following from a terminal
cd $WIENROOT
cd SRC_mixer
make clean
rm mixer
cd ../
tar -czvf SRC_mixer.tgz SRC_mixer

Then send to my private email the file SRC_mixer.tgz

In addition, the file seq-err.txt that you sent, is that for the HPC or on
another node. What OS are they using (e.g. linux, mac etc)?

Also please login to the HPC and in a terminal type
ulimit

Then send the result.


On Fri, Sep 23, 2016 at 12:50 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

>
> -- Forwarded message --
> From: Paresh Chandra Rout <pareshchan...@iiserb.ac.in>
> Date: Fri, Sep 23, 2016 at 11:02 PM
> Subject: Re: [Wien] error in SCF calculation
> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>
>
> In the *seq-err.txt *file one line number 30 get printed with some
> warning message . I have attached the files kindly find the same.
>
> On Fri, Sep 23, 2016 at 10:41 PM, Laurence Marks <l-ma...@northwestern.edu
> > wrote:
>
>> Please send the case.scfm.
>>
>> That it did not exist does not say anything, as with buffered_io the file
>> is only written when the output that would be written to that file has
>> exceeded the buffer size for io that is being used.
>>
>> Did a line number for the fault get printed?
>>
>> I suspect that this is a mkl/lapack issue where the mkl fault handler is
>> over-riding the ifort one, or there is an issue with the libraries being
>> used.
>>
>> On Fri, Sep 23, 2016 at 12:05 PM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Hello Sir,
>>>
>>> I tried with -C option it did not give any further information . The
>>> problem still persist but it gave me case.scfm file now.
>>>
>>>
>>> Kind Regards,
>>> Paresh
>>>
>>> On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks <
>>> l-ma...@northwestern.edu> wrote:
>>>
>>>> Two things:
>>>>
>>>> a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct)
>>>>
>>>> b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they
>>>> may be too large for the mailing list).
>>>>
>>>> c) In SRC_mixer, do
>>>> cp mixer.F mixer.F_hold
>>>> then edit mixer.F and put an "!" at the beginning of the line with
>>>> W2kinit, i.e. change it to
>>>>
>>>> ! CALL W2kinit
>>>>
>>>> Then just recompile mixer and run again. There may be more information
>>>> in the output.
>>>>
>>>>
>>>> On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout <
>>>> pareshchan...@iiserb.ac.in> wrote:
>>>>
>>>>> Thank you very much for the reply.
>>>>>
>>>>> I tried "cat *.error " and got Error in MIXER.
>>>>>
>>>>> I had already checked by recompiling it as I found the same
>>>>> information give by you in mail archive. But that did not work. Here I 
>>>>> have
>>>>> mentioned the path through which I have compiled my w2k code.
>>>>>
>>>>> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>>>>> -traceback -assume buffered_io
>>>>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>>>>> -traceback -assume buffered_io
>>>>> current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-in
>>>>> tel-double-mpi/include
>>>>> current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-in
>>>>> tel-double-mpi/lib
>>>>> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
>>>>> current:DPARALLEL:'-DParallel'
>>>>> current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
>>>>> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
>>>>> -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread
>>>>> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
>>>>> $(R_LIBS)
>>>>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>>>>> current:MKL_TARGET_ARCH:intel64
>>>>>
>>>>>
>>>>> It is not about the system that I have mentioned. Same problem I am
>>>>> facing with other system also .
>>>>> I accept all the necessary changes while running init_lapw instead of
>>>>> ignoring them.
>>>>> As I was 

Re: [Wien] error in SCF calculation

[Laurence Marks]

Please send the case.scfm.

That it did not exist does not say anything, as with buffered_io the file
is only written when the output that would be written to that file has
exceeded the buffer size for io that is being used.

Did a line number for the fault get printed?

I suspect that this is a mkl/lapack issue where the mkl fault handler is
over-riding the ifort one, or there is an issue with the libraries being
used.

On Fri, Sep 23, 2016 at 12:05 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Hello Sir,
>
> I tried with -C option it did not give any further information . The
> problem still persist but it gave me case.scfm file now.
>
>
> Kind Regards,
> Paresh
>
> On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks 
> wrote:
>
>> Two things:
>>
>> a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct)
>>
>> b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they
>> may be too large for the mailing list).
>>
>> c) In SRC_mixer, do
>> cp mixer.F mixer.F_hold
>> then edit mixer.F and put an "!" at the beginning of the line with
>> W2kinit, i.e. change it to
>>
>> ! CALL W2kinit
>>
>> Then just recompile mixer and run again. There may be more information in
>> the output.
>>
>>
>> On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Thank you very much for the reply.
>>>
>>> I tried "cat *.error " and got Error in MIXER.
>>>
>>> I had already checked by recompiling it as I found the same information
>>> give by you in mail archive. But that did not work. Here I have mentioned
>>> the path through which I have compiled my w2k code.
>>>
>>> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>>> -assume buffered_io
>>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>>> -traceback -assume buffered_io
>>> current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-in
>>> tel-double-mpi/include
>>> current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-in
>>> tel-double-mpi/lib
>>> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
>>> current:DPARALLEL:'-DParallel'
>>> current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
>>> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
>>> -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread
>>> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)
>>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>>> current:MKL_TARGET_ARCH:intel64
>>>
>>>
>>> It is not about the system that I have mentioned. Same problem I am
>>> facing with other system also .
>>> I accept all the necessary changes while running init_lapw instead of
>>> ignoring them.
>>> As I was facing the error frequently on a new system, then I went back
>>> to a system where the calculations were successfully done before, but there
>>> also I am facing the same error. This is very strange to me.
>>>
>>> Kind Regards
>>> Paresh
>>>
>>>
>>>
>>>
>>> On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks <
>>> laurence.ma...@gmail.com> wrote:
>>>
 Unfortunately it is not possible to work this out using what you sent.
 Please do

 1) cat *.error
 If any of the files except mixer.error contain information, that means
 that the error occurred there. You will have to analyze what went wrong.

 2) Recompile mixer with -traceback (for ifort) added. I recommend that
 you always use it. Then retry.

 N.B. I noticed that for BTFO you used -ec 0.001 -cc 0.1. This
 level of convergence is not meaningful. In addition, you are using a low
 symmetry structure. Did you accept all the changes during init_lapw or
 ignore them? If you ignored them then you struct file may be wrong.

 ---
 Professor Laurence Marks
 "Research is to see what everybody else has seen, and to think what
 nobody else has thought", Albert Szent-Gyorgi
 http://www.numis.northwestern.edu
 Corrosion in 4D http://MURI4D.numis.northwestern.edu
 Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
 
 Co-Editor, Acta Cryst A


 On Sep 22, 2016 07:50, "Paresh Chandra Rout" <
 pareshchan...@iiserb.ac.in> wrote:

> Dear w2k users and developers,
>
> I am facing an error as follows
>
> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>
> >   stop error
>
> I did not encounter this error before. All my calculation was running
> fine
> with this version of wien2k . I tried to run single point calculation
> on three
> different system, but in all cases I am getting the same error as

Re: [Wien] error in SCF calculation

[Paresh Chandra Rout]

Hello Sir,

I tried with -C option it did not give any further information . The
problem still persist but it gave me case.scfm file now.


Kind Regards,
Paresh

On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks 
wrote:

> Two things:
>
> a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct)
>
> b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they may
> be too large for the mailing list).
>
> c) In SRC_mixer, do
> cp mixer.F mixer.F_hold
> then edit mixer.F and put an "!" at the beginning of the line with
> W2kinit, i.e. change it to
>
> ! CALL W2kinit
>
> Then just recompile mixer and run again. There may be more information in
> the output.
>
>
> On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Thank you very much for the reply.
>>
>> I tried "cat *.error " and got Error in MIXER.
>>
>> I had already checked by recompiling it as I found the same information
>> give by you in mail archive. But that did not work. Here I have mentioned
>> the path through which I have compiled my w2k code.
>>
>> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -assume buffered_io
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -assume buffered_io
>> current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-in
>> tel-double-mpi/include
>> current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-in
>> tel-double-mpi/lib
>> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
>> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
>> -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread
>> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)
>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>> current:MKL_TARGET_ARCH:intel64
>>
>>
>> It is not about the system that I have mentioned. Same problem I am
>> facing with other system also .
>> I accept all the necessary changes while running init_lapw instead of
>> ignoring them.
>> As I was facing the error frequently on a new system, then I went back to
>> a system where the calculations were successfully done before, but there
>> also I am facing the same error. This is very strange to me.
>>
>> Kind Regards
>> Paresh
>>
>>
>>
>>
>> On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks > > wrote:
>>
>>> Unfortunately it is not possible to work this out using what you sent.
>>> Please do
>>>
>>> 1) cat *.error
>>> If any of the files except mixer.error contain information, that means
>>> that the error occurred there. You will have to analyze what went wrong.
>>>
>>> 2) Recompile mixer with -traceback (for ifort) added. I recommend that
>>> you always use it. Then retry.
>>>
>>> N.B. I noticed that for BTFO you used -ec 0.001 -cc 0.1. This
>>> level of convergence is not meaningful. In addition, you are using a low
>>> symmetry structure. Did you accept all the changes during init_lapw or
>>> ignore them? If you ignored them then you struct file may be wrong.
>>>
>>> ---
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Gyorgi
>>> http://www.numis.northwestern.edu
>>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>>> 
>>> Co-Editor, Acta Cryst A
>>>
>>>
>>> On Sep 22, 2016 07:50, "Paresh Chandra Rout" 
>>> wrote:
>>>
 Dear w2k users and developers,

 I am facing an error as follows

 error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed

 >   stop error

 I did not encounter this error before. All my calculation was running
 fine
 with this version of wien2k . I tried to run single point calculation
 on three
 different system, but in all cases I am getting the same error as above
 just after the scf cycle-3. I have attached my  case.dayfile for different
 system. Any help to resolve this issue would be highly appreciated .

 Kind Regards,
 Paresh Chandra Rout
 Research Scholar
 Indian institute of Science Education and Research Bhopal


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

Re: [Wien] error in SCF calculation

[Peter Blaha]

Please put   -C   into the compile options and recompile mixer.

It should give you the subroutines and line numbers where the 
segmentation fault occurs.


If it does not create any case.scfm, the problem should be very early.

Am 23.09.2016 um 17:07 schrieb Paresh Chandra Rout:

It also says "Segmentation fault (core dumped)"  just before the error
and Yes I commented out the W2kinit call. But it did not generate
case.scfm files. Shall I send the lapack path that I have provided in my
.bashrc files ? Or If any other information you need I can provide to
detect the problem.


Kind Regards,
Paresh


On Fri, Sep 23, 2016 at 8:27 PM, Laurence Marks
> wrote:

Does the error have any other information, or is it exactly the
same. Did you comment out the W2kinit call as I asked?

I suspect that there is something wrong with the lapack calls on
your HPC system, but I don't have enough information to say -- I am
guessing.

On Fri, Sep 23, 2016 at 9:44 AM, Paresh Chandra Rout
> wrote:

Hello Sir,

I recompiled through new SRC.mixer as per your suggestion but
getting the same error.  I also noticed one thing in that It
does not generate case.scfm file during the calculation. Could
that be a problem ?  The error occurs  only in wien2k which has
installed in the HPC . But, when I tried the same system on
single workstation, it works fine without any problem.

On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks
> wrote:

That will work. Afterwards change the compile options back
but don't Recompile.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to
think what nobody else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu

Corrosion in 4D http://MURI4D.numis.northwestern.edu

Partner of the CFW 100% gender equity project,
www.cfw.org/100-percent


Co-Editor, Acta Cryst A



On Sep 23, 2016 05:36, "Paresh Chandra Rout"
> wrote:

Hello Sir,

Would you please tell me how to compile *only mixe*r
with the compilation options removing -assume
buffered_io . Shall
I remove it from compilation options while doing
./siteconfig_lapw and then  only compile mixer ?

Kind Regards
Paresh

On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout
> wrote:

Thank you very much. I will go through your
suggestions and let you know .

On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks
> wrote:

I used your BFO file (some comments later) with
the same anti-ferromagnetic starting point. I
can get essentially the same :DIS values as you
have, but I do not get an error. Suggestions:

1) Download SRC_mixer from the main Wien2k web
page. There might be a bug that has already been
fixed.
2) Edit mixer.F as I suggested and comment out
the W2kinit call.
3) Change (just for mixer) the compilation
options and remove the -assume buffered_io as
this will give more information about the
location in case.scfm and case.outputm.
4) Remove all the files except BFO.struct (or
the other) and initialize, accepting all changes
to the structure.

**
Other comments.

a) You clearly did not accept all the
suggestions during init_lapw for BFO, as it will
find that you have a rhombohedral group and use
that. For special cases 

Re: [Wien] error in SCF calculation

[Paresh Chandra Rout]

It also says "Segmentation fault (core dumped)"  just before the error and
Yes I commented out the W2kinit call. But it did not generate case.scfm
files. Shall I send the lapack path that I have provided in my .bashrc
files ? Or If any other information you need I can provide to detect the
problem.


Kind Regards,
Paresh


On Fri, Sep 23, 2016 at 8:27 PM, Laurence Marks 
wrote:

> Does the error have any other information, or is it exactly the same. Did
> you comment out the W2kinit call as I asked?
>
> I suspect that there is something wrong with the lapack calls on your HPC
> system, but I don't have enough information to say -- I am guessing.
>
> On Fri, Sep 23, 2016 at 9:44 AM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Hello Sir,
>>
>> I recompiled through new SRC.mixer as per your suggestion but getting the
>> same error.  I also noticed one thing in that It does not generate
>> case.scfm file during the calculation. Could that be a problem ?  The error
>> occurs  only in wien2k which has installed in the HPC . But, when I tried
>> the same system on single workstation, it works fine without any problem.
>>
>> On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks > > wrote:
>>
>>> That will work. Afterwards change the compile options back but don't
>>> Recompile.
>>>
>>> ---
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Gyorgi
>>> http://www.numis.northwestern.edu
>>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>>> 
>>> Co-Editor, Acta Cryst A
>>>
>>>
>>> On Sep 23, 2016 05:36, "Paresh Chandra Rout" 
>>> wrote:
>>>
 Hello Sir,

 Would you please tell me how to compile *only mixe*r with
 the compilation options removing -assume buffered_io . Shall
 I remove it from compilation options while doing ./siteconfig_lapw and
 then  only compile mixer ?

 Kind Regards
 Paresh

 On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout <
 pareshchan...@iiserb.ac.in> wrote:

> Thank you very much. I will go through your suggestions and let you
> know .
>
> On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks <
> l-ma...@northwestern.edu> wrote:
>
>> I used your BFO file (some comments later) with the same
>> anti-ferromagnetic starting point. I can get essentially the same :DIS
>> values as you have, but I do not get an error. Suggestions:
>>
>> 1) Download SRC_mixer from the main Wien2k web page. There might be a
>> bug that has already been fixed.
>> 2) Edit mixer.F as I suggested and comment out the W2kinit call.
>> 3) Change (just for mixer) the compilation options and remove the
>> -assume buffered_io as this will give more information about the location
>> in case.scfm and case.outputm.
>> 4) Remove all the files except BFO.struct (or the other) and
>> initialize, accepting all changes to the structure.
>>
>> **
>> Other comments.
>>
>> a) You clearly did not accept all the suggestions during init_lapw
>> for BFO, as it will find that you have a rhombohedral group and use that.
>> For special cases where you have deliberately created a superstructure
>> (e.g. for phonons) you want to remain in a low-symmetry group but in
>> general you should use all the available symmetry.
>>
>> b) I do not know how you are creating your structures, but you need
>> to be careful about the atomic positions unless you are deliberately
>> perturbing them. It appears that CaRuO3_SP came from Xcrygen, perhaps 
>> your
>> version is not that accurate. You have positions such as "Z=0.2497"
>> which almost certainly should be 0.25, and axes of 90.01 which I 
>> assume
>> should be 90.0. When I correct these sgroup converts it to Pnma which is
>> the known structure.
>>
>>
>>
>> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Hello Sir,
>>> Here I have attached my case.struct files.
>>>
>>> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
>>> pareshchan...@iiserb.ac.in> wrote:
>>>
 Yes . It was reproducible when I started runsp_lapw after rm
 *.broy* . But to check for the actual error I had started from the
 beginning again. Here, I faced the problem. These calculation were done
 successfully before. Suddenly, I start facing the problem. I also

Re: [Wien] error in SCF calculation

[Laurence Marks]

Does the error have any other information, or is it exactly the same. Did
you comment out the W2kinit call as I asked?

I suspect that there is something wrong with the lapack calls on your HPC
system, but I don't have enough information to say -- I am guessing.

On Fri, Sep 23, 2016 at 9:44 AM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Hello Sir,
>
> I recompiled through new SRC.mixer as per your suggestion but getting the
> same error.  I also noticed one thing in that It does not generate
> case.scfm file during the calculation. Could that be a problem ?  The error
> occurs  only in wien2k which has installed in the HPC . But, when I tried
> the same system on single workstation, it works fine without any problem.
>
> On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks 
> wrote:
>
>> That will work. Afterwards change the compile options back but don't
>> Recompile.
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>> 
>> Co-Editor, Acta Cryst A
>>
>>
>> On Sep 23, 2016 05:36, "Paresh Chandra Rout" 
>> wrote:
>>
>>> Hello Sir,
>>>
>>> Would you please tell me how to compile *only mixe*r with
>>> the compilation options removing -assume buffered_io . Shall
>>> I remove it from compilation options while doing ./siteconfig_lapw and
>>> then  only compile mixer ?
>>>
>>> Kind Regards
>>> Paresh
>>>
>>> On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout <
>>> pareshchan...@iiserb.ac.in> wrote:
>>>
 Thank you very much. I will go through your suggestions and let you
 know .

 On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks <
 l-ma...@northwestern.edu> wrote:

> I used your BFO file (some comments later) with the same
> anti-ferromagnetic starting point. I can get essentially the same :DIS
> values as you have, but I do not get an error. Suggestions:
>
> 1) Download SRC_mixer from the main Wien2k web page. There might be a
> bug that has already been fixed.
> 2) Edit mixer.F as I suggested and comment out the W2kinit call.
> 3) Change (just for mixer) the compilation options and remove the
> -assume buffered_io as this will give more information about the location
> in case.scfm and case.outputm.
> 4) Remove all the files except BFO.struct (or the other) and
> initialize, accepting all changes to the structure.
>
> **
> Other comments.
>
> a) You clearly did not accept all the suggestions during init_lapw for
> BFO, as it will find that you have a rhombohedral group and use that. For
> special cases where you have deliberately created a superstructure (e.g.
> for phonons) you want to remain in a low-symmetry group but in general you
> should use all the available symmetry.
>
> b) I do not know how you are creating your structures, but you need to
> be careful about the atomic positions unless you are deliberately
> perturbing them. It appears that CaRuO3_SP came from Xcrygen, perhaps your
> version is not that accurate. You have positions such as "Z=0.2497"
> which almost certainly should be 0.25, and axes of 90.01 which I 
> assume
> should be 90.0. When I correct these sgroup converts it to Pnma which is
> the known structure.
>
>
>
> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Hello Sir,
>> Here I have attached my case.struct files.
>>
>> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Yes . It was reproducible when I started runsp_lapw after rm
>>> *.broy* . But to check for the actual error I had started from the
>>> beginning again. Here, I faced the problem. These calculation were done
>>> successfully before. Suddenly, I start facing the problem. I also
>>> checked  case.clmvalup/dn but there is no NANs.  Also, I checked the
>>> K-parallelisation in a single node  (If I understand it properly ) but
>>> facing the same error.
>>>
>>> K-point parallelisation
>>>  .machines file
>>> #
>>> granularity:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1

Re: [Wien] error in SCF calculation

[Paresh Chandra Rout]

Hello Sir,

I recompiled through new SRC.mixer as per your suggestion but getting the
same error.  I also noticed one thing in that It does not generate
case.scfm file during the calculation. Could that be a problem ?  The error
occurs  only in wien2k which has installed in the HPC . But, when I tried
the same system on single workstation, it works fine without any problem.

On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks 
wrote:

> That will work. Afterwards change the compile options back but don't
> Recompile.
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Sep 23, 2016 05:36, "Paresh Chandra Rout" 
> wrote:
>
>> Hello Sir,
>>
>> Would you please tell me how to compile *only mixe*r with
>> the compilation options removing -assume buffered_io . Shall
>> I remove it from compilation options while doing ./siteconfig_lapw and
>> then  only compile mixer ?
>>
>> Kind Regards
>> Paresh
>>
>> On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Thank you very much. I will go through your suggestions and let you know
>>> .
>>>
>>> On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks <
>>> l-ma...@northwestern.edu> wrote:
>>>
 I used your BFO file (some comments later) with the same
 anti-ferromagnetic starting point. I can get essentially the same :DIS
 values as you have, but I do not get an error. Suggestions:

 1) Download SRC_mixer from the main Wien2k web page. There might be a
 bug that has already been fixed.
 2) Edit mixer.F as I suggested and comment out the W2kinit call.
 3) Change (just for mixer) the compilation options and remove the
 -assume buffered_io as this will give more information about the location
 in case.scfm and case.outputm.
 4) Remove all the files except BFO.struct (or the other) and
 initialize, accepting all changes to the structure.

 **
 Other comments.

 a) You clearly did not accept all the suggestions during init_lapw for
 BFO, as it will find that you have a rhombohedral group and use that. For
 special cases where you have deliberately created a superstructure (e.g.
 for phonons) you want to remain in a low-symmetry group but in general you
 should use all the available symmetry.

 b) I do not know how you are creating your structures, but you need to
 be careful about the atomic positions unless you are deliberately
 perturbing them. It appears that CaRuO3_SP came from Xcrygen, perhaps your
 version is not that accurate. You have positions such as "Z=0.2497"
 which almost certainly should be 0.25, and axes of 90.01 which I assume
 should be 90.0. When I correct these sgroup converts it to Pnma which is
 the known structure.



 On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
 pareshchan...@iiserb.ac.in> wrote:

> Hello Sir,
> Here I have attached my case.struct files.
>
> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Yes . It was reproducible when I started runsp_lapw after rm
>> *.broy* . But to check for the actual error I had started from the
>> beginning again. Here, I faced the problem. These calculation were done
>> successfully before. Suddenly, I start facing the problem. I also
>> checked  case.clmvalup/dn but there is no NANs.  Also, I checked the
>> K-parallelisation in a single node  (If I understand it properly ) but
>> facing the same error.
>>
>> K-point parallelisation
>>  .machines file
>> #
>> granularity:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> extrafine:1
>>
>> Is this ok for k-point parallelisation.
>>
>> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <
>> pbl...@theochem.tuwien.ac.at> wrote:
>>
>>> It happened in cycle 2 or 3 for the 2 examples !
>>>
>>> Is this reproducible when you start another runsp_lapw after
>>>
>>> rm *.broy*
>>>
>>> -
>>>
>>> Is it reproducible when using only k-parallel setup, but no mpi ??
>>>
>>> 
>>>
>>> Examine case.clmvalup/dn if you see any   NANs in this file.
>>>
>>>
>>>
>>>
>>> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:
>>>
 Dear w2k users and developers,

 I am facing an 

Re: [Wien] error in SCF calculation

[Laurence Marks]

That will work. Afterwards change the compile options back but don't
Recompile.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Sep 23, 2016 05:36, "Paresh Chandra Rout" 
wrote:

> Hello Sir,
>
> Would you please tell me how to compile *only mixe*r with the compilation
> options removing -assume buffered_io . Shall
> I remove it from compilation options while doing ./siteconfig_lapw and
> then  only compile mixer ?
>
> Kind Regards
> Paresh
>
> On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Thank you very much. I will go through your suggestions and let you know .
>>
>> On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks > > wrote:
>>
>>> I used your BFO file (some comments later) with the same
>>> anti-ferromagnetic starting point. I can get essentially the same :DIS
>>> values as you have, but I do not get an error. Suggestions:
>>>
>>> 1) Download SRC_mixer from the main Wien2k web page. There might be a
>>> bug that has already been fixed.
>>> 2) Edit mixer.F as I suggested and comment out the W2kinit call.
>>> 3) Change (just for mixer) the compilation options and remove the
>>> -assume buffered_io as this will give more information about the location
>>> in case.scfm and case.outputm.
>>> 4) Remove all the files except BFO.struct (or the other) and initialize,
>>> accepting all changes to the structure.
>>>
>>> **
>>> Other comments.
>>>
>>> a) You clearly did not accept all the suggestions during init_lapw for
>>> BFO, as it will find that you have a rhombohedral group and use that. For
>>> special cases where you have deliberately created a superstructure (e.g.
>>> for phonons) you want to remain in a low-symmetry group but in general you
>>> should use all the available symmetry.
>>>
>>> b) I do not know how you are creating your structures, but you need to
>>> be careful about the atomic positions unless you are deliberately
>>> perturbing them. It appears that CaRuO3_SP came from Xcrygen, perhaps your
>>> version is not that accurate. You have positions such as "Z=0.2497"
>>> which almost certainly should be 0.25, and axes of 90.01 which I assume
>>> should be 90.0. When I correct these sgroup converts it to Pnma which is
>>> the known structure.
>>>
>>>
>>>
>>> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
>>> pareshchan...@iiserb.ac.in> wrote:
>>>
 Hello Sir,
 Here I have attached my case.struct files.

 On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
 pareshchan...@iiserb.ac.in> wrote:

> Yes . It was reproducible when I started runsp_lapw after rm *.broy* .
> But to check for the actual error I had started from the beginning again.
> Here, I faced the problem. These calculation were done successfully 
> before.
> Suddenly, I start facing the problem. I also checked  case.clmvalup/dn but
> there is no NANs.  Also, I checked the K-parallelisation in a single node
>  (If I understand it properly ) but facing the same error.
>
> K-point parallelisation
>  .machines file
> #
> granularity:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> extrafine:1
>
> Is this ok for k-point parallelisation.
>
> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <
> pbl...@theochem.tuwien.ac.at> wrote:
>
>> It happened in cycle 2 or 3 for the 2 examples !
>>
>> Is this reproducible when you start another runsp_lapw after
>>
>> rm *.broy*
>>
>> -
>>
>> Is it reproducible when using only k-parallel setup, but no mpi ??
>>
>> 
>>
>> Examine case.clmvalup/dn if you see any   NANs in this file.
>>
>>
>>
>>
>> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:
>>
>>> Dear w2k users and developers,
>>>
>>> I am facing an error as follows
>>>
>>> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>>>
>>>   stop error

>>>
>>> I did not encounter this error before. All my calculation was
>>> running fine
>>> with this version of wien2k . I tried to run single point
>>> calculation on
>>> three
>>> different system, but in all cases I am getting the same error as
>>> above
>>> just after the scf cycle-3. I have attached my  case.dayfile for
>>> different system. Any help to resolve this issue would be highly
>>> appreciated .
>>>
>>> Kind 

Re: [Wien] error in SCF calculation

[Paresh Chandra Rout]

Hello Sir,

Would you please tell me how to compile *only mixe*r with the compilation
options removing -assume buffered_io . Shall
I remove it from compilation options while doing ./siteconfig_lapw and then
 only compile mixer ?

Kind Regards
Paresh

On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Thank you very much. I will go through your suggestions and let you know .
>
> On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks 
> wrote:
>
>> I used your BFO file (some comments later) with the same
>> anti-ferromagnetic starting point. I can get essentially the same :DIS
>> values as you have, but I do not get an error. Suggestions:
>>
>> 1) Download SRC_mixer from the main Wien2k web page. There might be a bug
>> that has already been fixed.
>> 2) Edit mixer.F as I suggested and comment out the W2kinit call.
>> 3) Change (just for mixer) the compilation options and remove the -assume
>> buffered_io as this will give more information about the location in
>> case.scfm and case.outputm.
>> 4) Remove all the files except BFO.struct (or the other) and initialize,
>> accepting all changes to the structure.
>>
>> **
>> Other comments.
>>
>> a) You clearly did not accept all the suggestions during init_lapw for
>> BFO, as it will find that you have a rhombohedral group and use that. For
>> special cases where you have deliberately created a superstructure (e.g.
>> for phonons) you want to remain in a low-symmetry group but in general you
>> should use all the available symmetry.
>>
>> b) I do not know how you are creating your structures, but you need to be
>> careful about the atomic positions unless you are deliberately perturbing
>> them. It appears that CaRuO3_SP came from Xcrygen, perhaps your version is
>> not that accurate. You have positions such as "Z=0.2497" which almost
>> certainly should be 0.25, and axes of 90.01 which I assume should be
>> 90.0. When I correct these sgroup converts it to Pnma which is the known
>> structure.
>>
>>
>>
>> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Hello Sir,
>>> Here I have attached my case.struct files.
>>>
>>> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
>>> pareshchan...@iiserb.ac.in> wrote:
>>>
 Yes . It was reproducible when I started runsp_lapw after rm *.broy* .
 But to check for the actual error I had started from the beginning again.
 Here, I faced the problem. These calculation were done successfully before.
 Suddenly, I start facing the problem. I also checked  case.clmvalup/dn but
 there is no NANs.  Also, I checked the K-parallelisation in a single node
  (If I understand it properly ) but facing the same error.

 K-point parallelisation
  .machines file
 #
 granularity:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 1:n66:1
 extrafine:1

 Is this ok for k-point parallelisation.

 On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <
 pbl...@theochem.tuwien.ac.at> wrote:

> It happened in cycle 2 or 3 for the 2 examples !
>
> Is this reproducible when you start another runsp_lapw after
>
> rm *.broy*
>
> -
>
> Is it reproducible when using only k-parallel setup, but no mpi ??
>
> 
>
> Examine case.clmvalup/dn if you see any   NANs in this file.
>
>
>
>
> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:
>
>> Dear w2k users and developers,
>>
>> I am facing an error as follows
>>
>> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>>
>>   stop error
>>>
>>
>> I did not encounter this error before. All my calculation was running
>> fine
>> with this version of wien2k . I tried to run single point calculation
>> on
>> three
>> different system, but in all cases I am getting the same error as
>> above
>> just after the scf cycle-3. I have attached my  case.dayfile for
>> different system. Any help to resolve this issue would be highly
>> appreciated .
>>
>> Kind Regards,
>> Paresh Chandra Rout
>> Research Scholar
>> Indian institute of Science Education and Research Bhopal
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the 

Re: [Wien] error in SCF calculation

[Paresh Chandra Rout]

Thank you very much. I will go through your suggestions and let you know .

On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks 
wrote:

> I used your BFO file (some comments later) with the same
> anti-ferromagnetic starting point. I can get essentially the same :DIS
> values as you have, but I do not get an error. Suggestions:
>
> 1) Download SRC_mixer from the main Wien2k web page. There might be a bug
> that has already been fixed.
> 2) Edit mixer.F as I suggested and comment out the W2kinit call.
> 3) Change (just for mixer) the compilation options and remove the -assume
> buffered_io as this will give more information about the location in
> case.scfm and case.outputm.
> 4) Remove all the files except BFO.struct (or the other) and initialize,
> accepting all changes to the structure.
>
> **
> Other comments.
>
> a) You clearly did not accept all the suggestions during init_lapw for
> BFO, as it will find that you have a rhombohedral group and use that. For
> special cases where you have deliberately created a superstructure (e.g.
> for phonons) you want to remain in a low-symmetry group but in general you
> should use all the available symmetry.
>
> b) I do not know how you are creating your structures, but you need to be
> careful about the atomic positions unless you are deliberately perturbing
> them. It appears that CaRuO3_SP came from Xcrygen, perhaps your version is
> not that accurate. You have positions such as "Z=0.2497" which almost
> certainly should be 0.25, and axes of 90.01 which I assume should be
> 90.0. When I correct these sgroup converts it to Pnma which is the known
> structure.
>
>
>
> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Hello Sir,
>> Here I have attached my case.struct files.
>>
>> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Yes . It was reproducible when I started runsp_lapw after rm *.broy* .
>>> But to check for the actual error I had started from the beginning again.
>>> Here, I faced the problem. These calculation were done successfully before.
>>> Suddenly, I start facing the problem. I also checked  case.clmvalup/dn but
>>> there is no NANs.  Also, I checked the K-parallelisation in a single node
>>>  (If I understand it properly ) but facing the same error.
>>>
>>> K-point parallelisation
>>>  .machines file
>>> #
>>> granularity:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> 1:n66:1
>>> extrafine:1
>>>
>>> Is this ok for k-point parallelisation.
>>>
>>> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <
>>> pbl...@theochem.tuwien.ac.at> wrote:
>>>
 It happened in cycle 2 or 3 for the 2 examples !

 Is this reproducible when you start another runsp_lapw after

 rm *.broy*

 -

 Is it reproducible when using only k-parallel setup, but no mpi ??

 

 Examine case.clmvalup/dn if you see any   NANs in this file.




 On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:

> Dear w2k users and developers,
>
> I am facing an error as follows
>
> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>
>   stop error
>>
>
> I did not encounter this error before. All my calculation was running
> fine
> with this version of wien2k . I tried to run single point calculation
> on
> three
> different system, but in all cases I am getting the same error as above
> just after the scf cycle-3. I have attached my  case.dayfile for
> different system. Any help to resolve this issue would be highly
> appreciated .
>
> Kind Regards,
> Paresh Chandra Rout
> Research Scholar
> Indian institute of Science Education and Research Bhopal
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
> 
>
>
 --

   P.Blaha

Re: [Wien] error in SCF calculation

[Laurence Marks]

I used your BFO file (some comments later) with the same anti-ferromagnetic
starting point. I can get essentially the same :DIS values as you have, but
I do not get an error. Suggestions:

1) Download SRC_mixer from the main Wien2k web page. There might be a bug
that has already been fixed.
2) Edit mixer.F as I suggested and comment out the W2kinit call.
3) Change (just for mixer) the compilation options and remove the -assume
buffered_io as this will give more information about the location in
case.scfm and case.outputm.
4) Remove all the files except BFO.struct (or the other) and initialize,
accepting all changes to the structure.

**
Other comments.

a) You clearly did not accept all the suggestions during init_lapw for BFO,
as it will find that you have a rhombohedral group and use that. For
special cases where you have deliberately created a superstructure (e.g.
for phonons) you want to remain in a low-symmetry group but in general you
should use all the available symmetry.

b) I do not know how you are creating your structures, but you need to be
careful about the atomic positions unless you are deliberately perturbing
them. It appears that CaRuO3_SP came from Xcrygen, perhaps your version is
not that accurate. You have positions such as "Z=0.2497" which almost
certainly should be 0.25, and axes of 90.01 which I assume should be
90.0. When I correct these sgroup converts it to Pnma which is the known
structure.



On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Hello Sir,
> Here I have attached my case.struct files.
>
> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Yes . It was reproducible when I started runsp_lapw after rm *.broy* .
>> But to check for the actual error I had started from the beginning again.
>> Here, I faced the problem. These calculation were done successfully before.
>> Suddenly, I start facing the problem. I also checked  case.clmvalup/dn but
>> there is no NANs.  Also, I checked the K-parallelisation in a single node
>>  (If I understand it properly ) but facing the same error.
>>
>> K-point parallelisation
>>  .machines file
>> #
>> granularity:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> 1:n66:1
>> extrafine:1
>>
>> Is this ok for k-point parallelisation.
>>
>> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <
>> pbl...@theochem.tuwien.ac.at> wrote:
>>
>>> It happened in cycle 2 or 3 for the 2 examples !
>>>
>>> Is this reproducible when you start another runsp_lapw after
>>>
>>> rm *.broy*
>>>
>>> -
>>>
>>> Is it reproducible when using only k-parallel setup, but no mpi ??
>>>
>>> 
>>>
>>> Examine case.clmvalup/dn if you see any   NANs in this file.
>>>
>>>
>>>
>>>
>>> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:
>>>
 Dear w2k users and developers,

 I am facing an error as follows

 error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed

   stop error
>

 I did not encounter this error before. All my calculation was running
 fine
 with this version of wien2k . I tried to run single point calculation on
 three
 different system, but in all cases I am getting the same error as above
 just after the scf cycle-3. I have attached my  case.dayfile for
 different system. Any help to resolve this issue would be highly
 appreciated .

 Kind Regards,
 Paresh Chandra Rout
 Research Scholar
 Indian institute of Science Education and Research Bhopal



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>>> --
>>>
>>>   P.Blaha
>>> 
>>> --
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
>>> 

Re: [Wien] error in SCF calculation

[Paresh Chandra Rout]

Hello Sir,
Here I have attached my case.struct files.

On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But
> to check for the actual error I had started from the beginning again. Here,
> I faced the problem. These calculation were done successfully before.
> Suddenly, I start facing the problem. I also checked  case.clmvalup/dn but
> there is no NANs.  Also, I checked the K-parallelisation in a single node
>  (If I understand it properly ) but facing the same error.
>
> K-point parallelisation
>  .machines file
> #
> granularity:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> extrafine:1
>
> Is this ok for k-point parallelisation.
>
> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha  > wrote:
>
>> It happened in cycle 2 or 3 for the 2 examples !
>>
>> Is this reproducible when you start another runsp_lapw after
>>
>> rm *.broy*
>>
>> -
>>
>> Is it reproducible when using only k-parallel setup, but no mpi ??
>>
>> 
>>
>> Examine case.clmvalup/dn if you see any   NANs in this file.
>>
>>
>>
>>
>> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:
>>
>>> Dear w2k users and developers,
>>>
>>> I am facing an error as follows
>>>
>>> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>>>
>>>   stop error

>>>
>>> I did not encounter this error before. All my calculation was running
>>> fine
>>> with this version of wien2k . I tried to run single point calculation on
>>> three
>>> different system, but in all cases I am getting the same error as above
>>> just after the scf cycle-3. I have attached my  case.dayfile for
>>> different system. Any help to resolve this issue would be highly
>>> appreciated .
>>>
>>> Kind Regards,
>>> Paresh Chandra Rout
>>> Research Scholar
>>> Indian institute of Science Education and Research Bhopal
>>>
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>>> e...@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>> --
>>
>>   P.Blaha
>> 
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
>> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
>> 
>> --
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>
>


CaRuO3_SP.struct
Description: Binary data


BFO.struct
Description: Binary data
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Re: [Wien] error in SCF calculation

[Paresh Chandra Rout]

Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But
to check for the actual error I had started from the beginning again. Here,
I faced the problem. These calculation were done successfully before.
Suddenly, I start facing the problem. I also checked  case.clmvalup/dn but
there is no NANs.  Also, I checked the K-parallelisation in a single node
 (If I understand it properly ) but facing the same error.

K-point parallelisation
 .machines file
#
granularity:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
1:n66:1
extrafine:1

Is this ok for k-point parallelisation.

On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha 
wrote:

> It happened in cycle 2 or 3 for the 2 examples !
>
> Is this reproducible when you start another runsp_lapw after
>
> rm *.broy*
>
> -
>
> Is it reproducible when using only k-parallel setup, but no mpi ??
>
> 
>
> Examine case.clmvalup/dn if you see any   NANs in this file.
>
>
>
>
> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:
>
>> Dear w2k users and developers,
>>
>> I am facing an error as follows
>>
>> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>>
>>   stop error
>>>
>>
>> I did not encounter this error before. All my calculation was running fine
>> with this version of wien2k . I tried to run single point calculation on
>> three
>> different system, but in all cases I am getting the same error as above
>> just after the scf cycle-3. I have attached my  case.dayfile for
>> different system. Any help to resolve this issue would be highly
>> appreciated .
>>
>> Kind Regards,
>> Paresh Chandra Rout
>> Research Scholar
>> Indian institute of Science Education and Research Bhopal
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] error in SCF calculation

[Laurence Marks]

Two things:

a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct)

b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they may
be too large for the mailing list).

c) In SRC_mixer, do
cp mixer.F mixer.F_hold
then edit mixer.F and put an "!" at the beginning of the line with W2kinit,
i.e. change it to

! CALL W2kinit

Then just recompile mixer and run again. There may be more information in
the output.


On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Thank you very much for the reply.
>
> I tried "cat *.error " and got Error in MIXER.
>
> I had already checked by recompiling it as I found the same information
> give by you in mail archive. But that did not work. Here I have mentioned
> the path through which I have compiled my w2k code.
>
> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -assume buffered_io
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -assume buffered_io
> current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-
> intel-double-mpi/include
> current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-
> intel-double-mpi/lib
> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
> -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread
> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> current:MKL_TARGET_ARCH:intel64
>
>
> It is not about the system that I have mentioned. Same problem I am facing
> with other system also .
> I accept all the necessary changes while running init_lapw instead of
> ignoring them.
> As I was facing the error frequently on a new system, then I went back to
> a system where the calculations were successfully done before, but there
> also I am facing the same error. This is very strange to me.
>
> Kind Regards
> Paresh
>
>
>
>
> On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks 
> wrote:
>
>> Unfortunately it is not possible to work this out using what you sent.
>> Please do
>>
>> 1) cat *.error
>> If any of the files except mixer.error contain information, that means
>> that the error occurred there. You will have to analyze what went wrong.
>>
>> 2) Recompile mixer with -traceback (for ifort) added. I recommend that
>> you always use it. Then retry.
>>
>> N.B. I noticed that for BTFO you used -ec 0.001 -cc 0.1. This
>> level of convergence is not meaningful. In addition, you are using a low
>> symmetry structure. Did you accept all the changes during init_lapw or
>> ignore them? If you ignored them then you struct file may be wrong.
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>> 
>> Co-Editor, Acta Cryst A
>>
>>
>> On Sep 22, 2016 07:50, "Paresh Chandra Rout" 
>> wrote:
>>
>>> Dear w2k users and developers,
>>>
>>> I am facing an error as follows
>>>
>>> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>>>
>>> >   stop error
>>>
>>> I did not encounter this error before. All my calculation was running
>>> fine
>>> with this version of wien2k . I tried to run single point calculation on
>>> three
>>> different system, but in all cases I am getting the same error as above
>>> just after the scf cycle-3. I have attached my  case.dayfile for different
>>> system. Any help to resolve this issue would be highly appreciated .
>>>
>>> Kind Regards,
>>> Paresh Chandra Rout
>>> Research Scholar
>>> Indian institute of Science Education and Research Bhopal
>>>
>>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>> 

Re: [Wien] error in SCF calculation

[Laurence Marks]

Unfortunately it is not possible to work this out using what you sent.
Please do

1) cat *.error
If any of the files except mixer.error contain information, that means that
the error occurred there. You will have to analyze what went wrong.

2) Recompile mixer with -traceback (for ifort) added. I recommend that you
always use it. Then retry.

N.B. I noticed that for BTFO you used -ec 0.001 -cc 0.1. This level
of convergence is not meaningful. In addition, you are using a low symmetry
structure. Did you accept all the changes during init_lapw or ignore them?
If you ignored them then you struct file may be wrong.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Sep 22, 2016 07:50, "Paresh Chandra Rout" 
wrote:

> Dear w2k users and developers,
>
> I am facing an error as follows
>
> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>
> >   stop error
>
> I did not encounter this error before. All my calculation was running fine
> with this version of wien2k . I tried to run single point calculation on
> three
> different system, but in all cases I am getting the same error as above
> just after the scf cycle-3. I have attached my  case.dayfile for different
> system. Any help to resolve this issue would be highly appreciated .
>
> Kind Regards,
> Paresh Chandra Rout
> Research Scholar
> Indian institute of Science Education and Research Bhopal
>
>
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[Wien] error in SCF calculation

[Paresh Chandra Rout]

Dear w2k users and developers,

I am facing an error as follows

error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed

>   stop error

I did not encounter this error before. All my calculation was running fine
with this version of wien2k . I tried to run single point calculation on
three
different system, but in all cases I am getting the same error as above
just after the scf cycle-3. I have attached my  case.dayfile for different
system. Any help to resolve this issue would be highly appreciated .

Kind Regards,
Paresh Chandra Rout
Research Scholar
Indian institute of Science Education and Research Bhopal


BFO.dayfile
Description: Binary data


CaRuO3_SP.dayfile
Description: Binary data


mixer.def
Description: Binary data
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Re: [Wien] error on SCF calculation

[rachida lamouri]

Dear Pavel, 
thank you for your contribution.
I checked if lapw1 exists and there is, and for version 14.2 I have tried and I 
had the same problem.
I thought it may be due to an error in the installation, if there is a trick or 
something to change during installation.

Best regards.
Rachida.

 From: pavel.ondra...@email.cz
 To: wien@zeus.theochem.tuwien.ac.at
 Date: Wed, 20 May 2015 14:58:52 +0200
 Subject: Re: [Wien] error on SCF calculation
 
 Dear Rachida,
 
 the hup: Command not found. line is harmless, however the lapw1c:
 Command not found is not.
 It looks like the lapw1c doesn't exist. It is possible it wasn't
 compiled properly (especially since there are multiple known problems
 when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
 exists and if not then check your compile log for errors (file
 compile.msg in SRC_lapw1 subfolder).
 Also Wien2k 14.2 is the recommended version with many compilation fixes,
 so please upgrade to the latest version.
 
 Best regards
 Pavel
 
 
 On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
  hello, 
   I am running wien2k_13 with gfortran compiler.
  when i try to run SCF calculation for ZnS, i get this error msg :
   
  hup: Command not found.
  STOP  LAPW0 END
  /home/rachida/wien2k/lapw1c: Command not found.
  
 stop error
  
  If you could help me I would be very honorable.
  Pending a favorable response, please accept my respectful greetings.
  best regards.
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Re: [Wien] error on SCF calculation

[rachida lamouri]

Dear all, 
I'm sorry, i made a careless mistake; lapw1c doesn't exist.
what should I do???

Best regards,
Rachida 
 Date: Wed, 20 May 2015 17:21:47 +0200
 From: pie...@ifp.tuwien.ac.at
 To: wien@zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] error on SCF calculation
 
 Dear Rachida,
 
 Pavel asked you to check if lapw1c exists - the c at the end is 
 important!
 
 Does ZnS need the complex version?
 
 Did you have any error messages during initialization?
 
 Are you able to do SCF's on example structures (the TiC example)?
 
 Best regards,
 
 Martin Pieper
 
 ---
 Dr. Martin Pieper
 Karl-Franzens University
 Institute of Physics
 Universitätsplatz 5
 A-8010 Graz
 Austria
 Tel.: +43-(0)316-380-8564
 
 
 Am 20.05.2015 15:54, schrieb rachida lamouri:
  Dear Pavel,
  thank you for your contribution.
  I checked if lapw1 exists and there is, and for version 14.2 I have
  tried and I had the same problem.
  I thought it may be due to an error in the installation, if there is a
  trick or something to change during installation.
  
  Best regards.
  Rachida.
  
  From: pavel.ondra...@email.cz
  To: wien@zeus.theochem.tuwien.ac.at
  Date: Wed, 20 May 2015 14:58:52 +0200
  Subject: Re: [Wien] error on SCF calculation
  
  Dear Rachida,
  
  the hup: Command not found. line is harmless, however the lapw1c:
  Command not found is not.
  It looks like the lapw1c doesn't exist. It is possible it wasn't
  compiled properly (especially since there are multiple known
  problems
  when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
  exists and if not then check your compile log for errors (file
  compile.msg in SRC_lapw1 subfolder).
  Also Wien2k 14.2 is the recommended version with many compilation
  fixes,
  so please upgrade to the latest version.
  
  Best regards
  Pavel
  
  
  On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
   hello,
   I am running wien2k_13 with gfortran compiler.
   when i try to run SCF calculation for ZnS, i get this error msg :
  
   hup: Command not found.
   STOP LAPW0 END
   /home/rachida/wien2k/lapw1c: Command not found.
  
stop error
  
   If you could help me I would be very honorable.
   Pending a favorable response, please accept my respectful
  greetings.
   best regards.
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Re: [Wien] error on SCF calculation

[Gavin Abo]

As Pavel mentioned, open the SRC_lapw1/compile.msg file in a text editor 
and check for error messages (e.g., enter in a terminal: gedit 
$WIENROOT/SRC_lapw1/compile.msg).


On 5/20/2015 9:52 AM, rachida lamouri wrote:

Dear all,
I'm sorry, i made a careless mistake; lapw1c doesn't exist.
what should I do???

Best regards,
Rachida
 Date: Wed, 20 May 2015 17:21:47 +0200
 From: pie...@ifp.tuwien.ac.at
 To: wien@zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] error on SCF calculation

 Dear Rachida,

 Pavel asked you to check if lapw1c exists - the c at the end is
 important!

 Does ZnS need the complex version?

 Did you have any error messages during initialization?

 Are you able to do SCF's on example structures (the TiC example)?

 Best regards,

 Martin Pieper

 ---
 Dr. Martin Pieper
 Karl-Franzens University
 Institute of Physics
 Universitätsplatz 5
 A-8010 Graz
 Austria
 Tel.: +43-(0)316-380-8564


 Am 20.05.2015 15:54, schrieb rachida lamouri:
  Dear Pavel,
  thank you for your contribution.
  I checked if lapw1 exists and there is, and for version 14.2 I have
  tried and I had the same problem.
  I thought it may be due to an error in the installation, if there is a
  trick or something to change during installation.
 
  Best regards.
  Rachida.
 
  From: pavel.ondra...@email.cz
  To: wien@zeus.theochem.tuwien.ac.at
  Date: Wed, 20 May 2015 14:58:52 +0200
  Subject: Re: [Wien] error on SCF calculation
 
  Dear Rachida,
 
  the hup: Command not found. line is harmless, however the lapw1c:
  Command not found is not.
  It looks like the lapw1c doesn't exist. It is possible it wasn't
  compiled properly (especially since there are multiple known
  problems
  when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
  exists and if not then check your compile log for errors (file
  compile.msg in SRC_lapw1 subfolder).
  Also Wien2k 14.2 is the recommended version with many compilation
  fixes,
  so please upgrade to the latest version.
 
  Best regards
  Pavel
 
 
  On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
   hello,
   I am running wien2k_13 with gfortran compiler.
   when i try to run SCF calculation for ZnS, i get this error msg :
  
   hup: Command not found.
   STOP LAPW0 END
   /home/rachida/wien2k/lapw1c: Command not found.
  
stop error
  
   If you could help me I would be very honorable.
   Pending a favorable response, please accept my respectful
  greetings.
   best regards.
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Re: [Wien] error on SCF calculation

[rachida lamouri]

Dear Gavin,
Thank you too much and thank to you all. 
my problem is solved :)

Best regards,
Rachida
Date: Wed, 20 May 2015 11:01:31 -0600
From: gs...@crimson.ua.edu
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error on SCF calculation


  

  
  
1) Run: ./siteconfig

  2) Select: O specify compiler options, BLAS and LAPACK

  3) Try adding -ffree-line-length-none to the compiler options

  

  a) Change

  

  Compiler options: -ffree-form -O2

  

  to

  

  Compiler options: -ffree-form -O2 -ffree-line-length-none

  

  b) S Save and Quit

  

  4) Recompile

  

  a) Select: R Compile/Recompile

  b) Select: A Compile all programs

  

  5) Check SRC_lapw1/compile.msg, is the error resolved?

  

  On 5/20/2015 10:33 AM, rachida lamouri wrote:



  
  Dear all,

i'm not that good at programmation, i can't undestand what i get
in the file (SRC_lapw1/compile.msg) 

this is the file SRC_lapw1/compile.msg :






  Date: Wed, 20 May 2015 10:11:37 -0600

  From: gs...@crimson.ua.edu

  To: wien@zeus.theochem.tuwien.ac.at

  Subject: Re: [Wien] error on SCF calculation

  

  As Pavel mentioned, open the
SRC_lapw1/compile.msg file in a text editor and check for
error messages (e.g., enter in a terminal: gedit
$WIENROOT/SRC_lapw1/compile.msg).



On 5/20/2015 9:52 AM, rachida lamouri wrote:

  
  

Dear all, 

  I'm
  sorry, i made a careless
mistake; lapw1c doesn't exist.

  what should I do???



  Best regards,

  Rachida 

   Date: Wed, 20 May 2015 17:21:47 +0200

 From: pie...@ifp.tuwien.ac.at

 To: wien@zeus.theochem.tuwien.ac.at

 Subject: Re: [Wien] error on SCF calculation

 

 Dear Rachida,

 

 Pavel asked you to check if lapw1c exists - the c
at the end is 

 important!

 

 Does ZnS need the complex version?

 

 Did you have any error messages during
initialization?

 

 Are you able to do SCF's on example structures (the
TiC example)?

 

 Best regards,

 

 Martin Pieper

 

 ---

 Dr. Martin Pieper

 Karl-Franzens University

 Institute of Physics

 Universitätsplatz 5

 A-8010 Graz

 Austria

 Tel.: +43-(0)316-380-8564

 

 

 Am 20.05.2015 15:54, schrieb rachida lamouri:

  Dear Pavel,

  thank you for your contribution.

  I checked if lapw1 exists and there is, and
for version 14.2 I have

  tried and I had the same problem.

  I thought it may be due to an error in the
installation, if there is a

  trick or something to change during
installation.

  

  Best regards.

  Rachida.

  

  From: pavel.ondra...@email.cz

  To: wien@zeus.theochem.tuwien.ac.at

  Date: Wed, 20 May 2015 14:58:52 +0200

  Subject: Re: [Wien] error on SCF
calculation

  

  Dear Rachida,

  

  the hup: Command not found. line is
harmless, however the lapw1c:

  Command not found is not.

  It looks like the lapw1c doesn't exist. It
is possible it wasn't

  compiled properly (especially since there
are multiple known

  problems

  when compiling Wien2k 13 with gfortran).
Check if the lapw1c binary

  exists and if not then check your compile
log for errors (file

  compile.msg in SRC_lapw1 subfolder).

  Also Wien2k 14.2 is the recommended
version with many compilation

  fixes,

  so please upgrade to the latest version.

  

  Best regards

  Pavel

  

  

  On Wed, 2015-05-20 at 13:18 +0100, rachida
lamouri wrote:

   hello

Re: [Wien] error on SCF calculation

[pieper]

Dear Rachida,

Pavel asked you to check if lapw1c exists - the c at the end is 
important!


Does ZnS need the complex version?

Did you have any error messages during initialization?

Are you able to do SCF's on example structures (the TiC example)?

Best regards,

Martin Pieper

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 20.05.2015 15:54, schrieb rachida lamouri:

Dear Pavel,
thank you for your contribution.
I checked if lapw1 exists and there is, and for version 14.2 I have
tried and I had the same problem.
I thought it may be due to an error in the installation, if there is a
trick or something to change during installation.

Best regards.
Rachida.


From: pavel.ondra...@email.cz
To: wien@zeus.theochem.tuwien.ac.at
Date: Wed, 20 May 2015 14:58:52 +0200
Subject: Re: [Wien] error on SCF calculation

Dear Rachida,

the hup: Command not found. line is harmless, however the lapw1c:
Command not found is not.
It looks like the lapw1c doesn't exist. It is possible it wasn't
compiled properly (especially since there are multiple known

problems

when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
exists and if not then check your compile log for errors (file
compile.msg in SRC_lapw1 subfolder).
Also Wien2k 14.2 is the recommended version with many compilation

fixes,

so please upgrade to the latest version.

Best regards
Pavel


On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
 hello,
 I am running wien2k_13 with gfortran compiler.
 when i try to run SCF calculation for ZnS, i get this error msg :

 hup: Command not found.
 STOP LAPW0 END
 /home/rachida/wien2k/lapw1c: Command not found.

  stop error

 If you could help me I would be very honorable.
 Pending a favorable response, please accept my respectful

greetings.

 best regards.
 ___
 Wien mailing list
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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:

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


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