Re: [Wien] LAPW1 error

[Laurence Marks]

Which version of ifort (do ifort -version)? I know there is a bug with some
2017 and -assume buffered_io that effects the mixer. It might be connected,
or not.

Ifort can be buggy, but it is faster than gfortran with Intel CPUs. It is
good to keep more than one version so one can regress to check problems.
Also the Intel IMPI is buggy with a memory leak that was only recently
fixed.

_
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, Oct 5, 2020, 07:23 Israel Omar Perez Lopez 
wrote:

> Hi
>
> That same problem happens to me with version 19.1 and 19.2 for some basic
> structures (for instance Li Im-3m) using ifort 2018, that doesn't happen
> with gfortran for version 18 or 19. I do not know why. But when it happens,
> I use the .machines file and set the omp_global to 1 and run in parallel.
> The error no longer appears. Apparently, there is a problem with the
> OMP_NUM_THREADS variable. If during installation of Wien2k the system
> detects 2 cores, but you set it 4 or 8, those kinds of errors show up. In
> my case, I have 4 cores in a laptop. If I set it to 4 the problem shows up
> every time a SCF is executed. Then I set to 2 and works fine for most
> structures but in some fails. In those cases I create the .machines and set
> omp_global to 1 and no error is issued.
>
> Hope this helps
>
> Dr. Israel Pérez
>
> Institute of Engineering and Technology
>
> Department of Physics and Mathematics,
>
> Universidad Autónoma de Ciudad Juárez
>
> Av. del Charro 450 Nte., Col. Partido Romero,
>
> Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310
>
> Tel: +52 (656) 688 4887
>
>
> National Council of Science and Technology
>
> Insurgentes Sur No. 1582,
>
> Col. Crédito Constructor,  C.P. 03940
>
> Del. Benito Juárez, México D. F.
>
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Re: [Wien] LAPW1 error

[Israel Omar Perez Lopez]

Hi

That same problem happens to me with version 19.1 and 19.2 for some basic 
structures (for instance Li Im-3m) using ifort 2018, that doesn't happen with 
gfortran for version 18 or 19. I do not know why. But when it happens, I use 
the .machines file and set the omp_global to 1 and run in parallel. The error 
no longer appears. Apparently, there is a problem with the OMP_NUM_THREADS 
variable. If during installation of Wien2k the system detects 2 cores, but you 
set it 4 or 8, those kinds of errors show up. In my case, I have 4 cores in a 
laptop. If I set it to 4 the problem shows up every time a SCF is executed. 
Then I set to 2 and works fine for most structures but in some fails. In those 
cases I create the .machines and set omp_global to 1 and no error is issued.

Hope this helps

Dr. Israel P?rez

Institute of Engineering and Technology
Department of Physics and Mathematics,
Universidad Aut?noma de Ciudad Ju?rez
Av. del Charro 450 Nte., Col. Partido Romero,
Ciudad Ju?rez, Juarez Chihuahua. Mexico C. P. 32310
Tel: +52 (656) 688 4887

National Council of Science and Technology
Insurgentes Sur No. 1582,
Col. Cr?dito Constructor,  C.P. 03940
Del. Benito Ju?rez, M?xico D. F.

From: Wien  on behalf of Peter Blaha 

Sent: Sunday, October 4, 2020 1:38 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] LAPW1 error

How do you compile wien2k ?

ifort or gfortran ? Which version ?

Could it be that your compiler was upgraded and you must recompile ?

In any case recompile, maybe with -O1 or even -O0 -C

Am 04.10.2020 um 16:32 schrieb Riyajul Islam:
> I did search in the wien2k mailing list. The suggestions given there is
> related to case.struct and case.in1 files.
>
> On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien,  <mailto:fabien.t...@tuwien.ac.at>> wrote:
>
> If not already done, also search for problems/solutions related to
> SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.
>
>
> 
> *From:* Wien  <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
> Riyajul Islam mailto:riyaju...@gmail.com>>
> *Sent:* Sunday, October 4, 2020 4:25 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] LAPW1 error
> I have tried many times in new directories. Most probably i have to
> install scalapack/lapack and recompile wien2k again.
>
> On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien,  <mailto:fabien.t...@tuwien.ac.at>> wrote:
>
> As I said, it works for me. Using your first struct file and
> executing
> init_lapw -b -sp
> runsp_lapw -ec 0.0001 -cc 0.0001 -NI
> the calculation finishes properly.
> Is it really not working if you follow this same procedure in a
> new directory?
> If not, maybe there is a problem/bug with your installed
> Scalapack/LAPACK library?
>
>
> From: Wien  <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
> Riyajul Islam mailto:riyaju...@gmail.com>>
> Sent: Sunday, October 4, 2020 3:43 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LAPW1 error
>
>
> It crashes during the 1st iteration. Error occurs in
> non-parallel calculation also. I'm using the 19.2 version of
> wien2k. I ran other structures and it works fine.
>
>
> On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien,
> mailto:fabien.t...@tuwien.ac.at>> wrote:
>More questions:
> At which iteration is it crashing? At the first one or not?
> Is it crashing also in non-parallel calculation?
> Which WIEN2k version are you using?
>
> One remark:
> This second structure corresponds to FeNi, while the first one
> was for Fe2Ni.
>
>
> From: Wien  <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
> Riyajul Islam mailto:riyaju...@gmail.com>>
> Sent: Sunday, October 4, 2020 2:58 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LAPW1 error
>
> Calculations details
> spin-polarized
> PBE functional
> RKmax= changed from 5-9
> After initialization, I tried running the command runsp_lapw -p
> -ec 0.0001 -cc 0.0001 -NI
>
> I tried with another bct structure of FeNi ( case.struct and
> case.in1 files are attached), mentioned in the
> paper 10.1103/PhysRevB.90.014402
>
> On Sun, 4 Oct 2020 at 18:13, Tran, Fabien
> mailto:fabien.t...@tuwien.ac.at>> wrote:
>Hi,

Re: [Wien] LAPW1 error

[Peter Blaha]

How do you compile wien2k ?

ifort or gfortran ? Which version ?

Could it be that your compiler was upgraded and you must recompile ?

In any case recompile, maybe with -O1 or even -O0 -C

Am 04.10.2020 um 16:32 schrieb Riyajul Islam:
I did search in the wien2k mailing list. The suggestions given there is 
related to case.struct and case.in1 files.


On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien, <mailto:fabien.t...@tuwien.ac.at>> wrote:


If not already done, also search for problems/solutions related to
SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.



*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
*Sent:* Sunday, October 4, 2020 4:25 PM
*To:* A Mailing list for WIEN2k users
    *Subject:* Re: [Wien] LAPW1 error
I have tried many times in new directories. Most probably i have to
install scalapack/lapack and recompile wien2k again.

On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, mailto:fabien.t...@tuwien.ac.at>> wrote:

As I said, it works for me. Using your first struct file and
executing
init_lapw -b -sp
runsp_lapw -ec 0.0001 -cc 0.0001 -NI
the calculation finishes properly.
Is it really not working if you follow this same procedure in a
new directory?
If not, maybe there is a problem/bug with your installed
Scalapack/LAPACK library?


From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 3:43 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error


It crashes during the 1st iteration. Error occurs in
non-parallel calculation also. I'm using the 19.2 version of
wien2k. I ran other structures and it works fine.


On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien,
mailto:fabien.t...@tuwien.ac.at>> wrote:
   More questions:
At which iteration is it crashing? At the first one or not?
Is it crashing also in non-parallel calculation?
Which WIEN2k version are you using?

One remark:
This second structure corresponds to FeNi, while the first one
was for Fe2Ni.


From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 2:58 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error

Calculations details
spin-polarized
PBE functional
RKmax= changed from 5-9
After initialization, I tried running the command runsp_lapw -p
-ec 0.0001 -cc 0.0001 -NI

I tried with another bct structure of FeNi ( case.struct and
case.in1 files are attached), mentioned in the
paper 10.1103/PhysRevB.90.014402

On Sun, 4 Oct 2020 at 18:13, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
   Hi,

I can not reproduce this error, at least not with default
parameters and PBE functional.
You need to provide more information like the functional,
spin-polarized or non-spin-polarized,
the command that you executed, etc.
Besides, are you sure that your structure is correct? It
corresponds to Fe2Ni, which seems very odd.


From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 10:26 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] LAPW1 error

Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am
getting the error

**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
**  check ERROR FILES!
  Cholesky INFO =          262
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.

Here I have attached the case.struct and case.in1 files.

Any help would be gratefully appreciated. Many thanks in advance.

Regards

-- 
Riyajul Islam

Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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  --




Riyajul Islam
Ph.D Scholar
Nationa

Re: [Wien] LAPW1 error

[Lyudmila Dobysheva]

Riyajul Islam mailto:riyaju...@gmail.com>>
*Sent:* Sunday, October 4, 2020 4:25 PM
I have tried many times in new directories.


Better send the whole init package (without clm files), struct, all .in* 
files, klist-kgen, and so forth (gzipped).


Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] LAPW1 error

[Riyajul Islam]

I did search in the wien2k mailing list. The suggestions given there is
related to case.struct and case.in1 files.

On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien,  wrote:

> If not already done, also search for problems/solutions related to SECLR4,
> POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.
>
>
> --
> *From:* Wien  on behalf of
> Riyajul Islam 
> *Sent:* Sunday, October 4, 2020 4:25 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] LAPW1 error
>
> I have tried many times in new directories. Most probably i have to
> install scalapack/lapack and recompile wien2k again.
>
> On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, 
> wrote:
>
>> As I said, it works for me. Using your first struct file and executing
>> init_lapw -b -sp
>> runsp_lapw -ec 0.0001 -cc 0.0001 -NI
>> the calculation finishes properly.
>> Is it really not working if you follow this same procedure in a new
>> directory?
>> If not, maybe there is a problem/bug with your installed Scalapack/LAPACK
>> library?
>>
>>
>> From: Wien  on behalf of
>> Riyajul Islam 
>> Sent: Sunday, October 4, 2020 3:43 PM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] LAPW1 error
>>
>>
>> It crashes during the 1st iteration. Error occurs in non-parallel
>> calculation also. I'm using the 19.2 version of wien2k. I ran other
>> structures and it works fine.
>>
>>
>> On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, 
>> wrote:
>>   More questions:
>> At which iteration is it crashing? At the first one or not?
>> Is it crashing also in non-parallel calculation?
>> Which WIEN2k version are you using?
>>
>> One remark:
>> This second structure corresponds to FeNi, while the first one was for
>> Fe2Ni.
>>
>>
>> From: Wien  on behalf of
>> Riyajul Islam 
>> Sent: Sunday, October 4, 2020 2:58 PM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] LAPW1 error
>>
>> Calculations details
>> spin-polarized
>> PBE functional
>> RKmax= changed from 5-9
>> After initialization, I tried running the command runsp_lapw -p -ec
>> 0.0001 -cc 0.0001 -NI
>>
>> I tried with another bct structure of FeNi ( case.struct and case.in1
>> files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402
>>
>> On Sun, 4 Oct 2020 at 18:13, Tran, Fabien 
>> wrote:
>>   Hi,
>>
>> I can not reproduce this error, at least not with default parameters and
>> PBE functional.
>> You need to provide more information like the functional, spin-polarized
>> or non-spin-polarized,
>> the command that you executed, etc.
>> Besides, are you sure that your structure is correct? It corresponds to
>> Fe2Ni, which seems very odd.
>>
>>
>> From: Wien  on behalf of
>> Riyajul Islam 
>> Sent: Sunday, October 4, 2020 10:26 AM
>> To: A Mailing list for WIEN2k users
>> Subject: [Wien] LAPW1 error
>>
>> Dear WIEN2k users,
>> I am trying to run scf on FeNi fct structure. while running I am getting
>> the error
>>
>> **  Error in Parallel LAPW1
>> **  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
>> **  check ERROR FILES!
>>  Cholesky INFO =  262
>>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>>
>> Here I have attached the case.struct and case.in1 files.
>>
>> Any help would be gratefully appreciated. Many thanks in advance.
>>
>> Regards
>>
>> --
>> Riyajul Islam
>> Ph.D Scholar
>> National Institute of Technology Nagaland
>> Chumukedima, Dimapur
>> Nagaland 797103, India
>> ___
>> 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
>>
>>
>>
>>  --
>>
>>
>>
>>
>> Riyajul Islam
>> Ph.D Scholar
>> National Institute of Technology Nagaland
>>
>>
>> Chumukedima, Dimapur
>> Nagaland 797103, India
>>
>>
>> ___
>> 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
>>
>> ___
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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
>>
> ___
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Re: [Wien] LAPW1 error

[Tran, Fabien]

If not already done, also search for problems/solutions related to SECLR4, 
POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.



From: Wien  on behalf of Riyajul Islam 

Sent: Sunday, October 4, 2020 4:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error

I have tried many times in new directories. Most probably i have to install 
scalapack/lapack and recompile wien2k again.

On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, 
mailto:fabien.t...@tuwien.ac.at>> wrote:
As I said, it works for me. Using your first struct file and executing
init_lapw -b -sp
runsp_lapw -ec 0.0001 -cc 0.0001 -NI
the calculation finishes properly.
Is it really not working if you follow this same procedure in a new directory?
If not, maybe there is a problem/bug with your installed Scalapack/LAPACK 
library?


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 3:43 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error


It crashes during the 1st iteration. Error occurs in non-parallel calculation 
also. I'm using the 19.2 version of wien2k. I ran other structures and it works 
fine.


On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, 
mailto:fabien.t...@tuwien.ac.at>> wrote:
  More questions:
At which iteration is it crashing? At the first one or not?
Is it crashing also in non-parallel calculation?
Which WIEN2k version are you using?

One remark:
This second structure corresponds to FeNi, while the first one was for Fe2Ni.


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 2:58 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error

Calculations details
spin-polarized
PBE functional
RKmax= changed from 5-9
After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 
0.0001 -NI

I tried with another bct structure of FeNi ( case.struct and case.in1 files are 
attached), mentioned in the paper 10.1103/PhysRevB.90.014402

On Sun, 4 Oct 2020 at 18:13, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:
  Hi,

I can not reproduce this error, at least not with default parameters and PBE 
functional.
You need to provide more information like the functional, spin-polarized or 
non-spin-polarized,
the command that you executed, etc.
Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, 
which seems very odd.


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 10:26 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] LAPW1 error

Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am getting the 
error

**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
**  check ERROR FILES!
 Cholesky INFO =  262
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

Here I have attached the case.struct and case.in1 files.

Any help would be gratefully appreciated. Many thanks in advance.

Regards

--
Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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 --




Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland


Chumukedima, Dimapur
Nagaland 797103, India


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Re: [Wien] LAPW1 error

[Riyajul Islam]

I have tried many times in new directories. Most probably i have to install
scalapack/lapack and recompile wien2k again.

On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien,  wrote:

> As I said, it works for me. Using your first struct file and executing
> init_lapw -b -sp
> runsp_lapw -ec 0.0001 -cc 0.0001 -NI
> the calculation finishes properly.
> Is it really not working if you follow this same procedure in a new
> directory?
> If not, maybe there is a problem/bug with your installed Scalapack/LAPACK
> library?
>
>
> From: Wien  on behalf of Riyajul
> Islam 
> Sent: Sunday, October 4, 2020 3:43 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LAPW1 error
>
>
> It crashes during the 1st iteration. Error occurs in non-parallel
> calculation also. I'm using the 19.2 version of wien2k. I ran other
> structures and it works fine.
>
>
> On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, 
> wrote:
>   More questions:
> At which iteration is it crashing? At the first one or not?
> Is it crashing also in non-parallel calculation?
> Which WIEN2k version are you using?
>
> One remark:
> This second structure corresponds to FeNi, while the first one was for
> Fe2Ni.
>
>
> From: Wien  on behalf of Riyajul
> Islam 
> Sent: Sunday, October 4, 2020 2:58 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LAPW1 error
>
> Calculations details
> spin-polarized
> PBE functional
> RKmax= changed from 5-9
> After initialization, I tried running the command runsp_lapw -p -ec 0.0001
> -cc 0.0001 -NI
>
> I tried with another bct structure of FeNi ( case.struct and case.in1
> files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402
>
> On Sun, 4 Oct 2020 at 18:13, Tran, Fabien 
> wrote:
>   Hi,
>
> I can not reproduce this error, at least not with default parameters and
> PBE functional.
> You need to provide more information like the functional, spin-polarized
> or non-spin-polarized,
> the command that you executed, etc.
> Besides, are you sure that your structure is correct? It corresponds to
> Fe2Ni, which seems very odd.
>
>
> From: Wien  on behalf of Riyajul
> Islam 
> Sent: Sunday, October 4, 2020 10:26 AM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] LAPW1 error
>
> Dear WIEN2k users,
> I am trying to run scf on FeNi fct structure. while running I am getting
> the error
>
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
> **  check ERROR FILES!
>  Cholesky INFO =  262
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>
> Here I have attached the case.struct and case.in1 files.
>
> Any help would be gratefully appreciated. Many thanks in advance.
>
> Regards
>
> --
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
> Chumukedima, Dimapur
> Nagaland 797103, India
> ___
> 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
>
>
>
>  --
>
>
>
>
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
>
>
> Chumukedima, Dimapur
> Nagaland 797103, India
>
>
> ___
> 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
>
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Re: [Wien] LAPW1 error

[Tran, Fabien]

As I said, it works for me. Using your first struct file and executing
init_lapw -b -sp
runsp_lapw -ec 0.0001 -cc 0.0001 -NI
the calculation finishes properly.
Is it really not working if you follow this same procedure in a new directory?
If not, maybe there is a problem/bug with your installed Scalapack/LAPACK 
library?


From: Wien  on behalf of Riyajul Islam 

Sent: Sunday, October 4, 2020 3:43 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error
  

It crashes during the 1st iteration. Error occurs in non-parallel calculation 
also. I'm using the 19.2 version of wien2k. I ran other structures and it works 
fine.


On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien,  wrote:
  More questions:
At which iteration is it crashing? At the first one or not?
Is it crashing also in non-parallel calculation?
Which WIEN2k version are you using?

One remark:
This second structure corresponds to FeNi, while the first one was for Fe2Ni.


From: Wien  on behalf of Riyajul Islam 

Sent: Sunday, October 4, 2020 2:58 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error
  
Calculations details 
spin-polarized
PBE functional
RKmax= changed from 5-9
After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 
0.0001 -NI

I tried with another bct structure of FeNi ( case.struct and case.in1 files are 
attached), mentioned in the paper 10.1103/PhysRevB.90.014402

On Sun, 4 Oct 2020 at 18:13, Tran, Fabien  wrote:
  Hi,

I can not reproduce this error, at least not with default parameters and PBE 
functional.
You need to provide more information like the functional, spin-polarized or 
non-spin-polarized,
the command that you executed, etc. 
Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, 
which seems very odd.


From: Wien  on behalf of Riyajul Islam 

Sent: Sunday, October 4, 2020 10:26 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] LAPW1 error
  
Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am getting the 
error

**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
**  check ERROR FILES!
 Cholesky INFO =          262
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

Here I have attached the case.struct and case.in1 files.

Any help would be gratefully appreciated. Many thanks in advance.

Regards

-- 
Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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 -- 




Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland


Chumukedima, Dimapur
Nagaland 797103, India 


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Re: [Wien] LAPW1 error

[Riyajul Islam]

It crashes during the 1st iteration. Error occurs in non-parallel
calculation also. I'm using the 19.2 version of wien2k. I ran other
structures and it works fine.

On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien,  wrote:

> More questions:
> At which iteration is it crashing? At the first one or not?
> Is it crashing also in non-parallel calculation?
> Which WIEN2k version are you using?
>
> One remark:
> This second structure corresponds to FeNi, while the first one was for
> Fe2Ni.
>
>
> From: Wien  on behalf of Riyajul
> Islam 
> Sent: Sunday, October 4, 2020 2:58 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LAPW1 error
>
> Calculations details
> spin-polarized
> PBE functional
> RKmax= changed from 5-9
> After initialization, I tried running the command runsp_lapw -p -ec 0.0001
> -cc 0.0001 -NI
>
> I tried with another bct structure of FeNi ( case.struct and case.in1
> files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402
>
> On Sun, 4 Oct 2020 at 18:13, Tran, Fabien 
> wrote:
>   Hi,
>
> I can not reproduce this error, at least not with default parameters and
> PBE functional.
> You need to provide more information like the functional, spin-polarized
> or non-spin-polarized,
> the command that you executed, etc.
> Besides, are you sure that your structure is correct? It corresponds to
> Fe2Ni, which seems very odd.
>
>
> From: Wien  on behalf of Riyajul
> Islam 
> Sent: Sunday, October 4, 2020 10:26 AM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] LAPW1 error
>
> Dear WIEN2k users,
> I am trying to run scf on FeNi fct structure. while running I am getting
> the error
>
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
> **  check ERROR FILES!
>  Cholesky INFO =  262
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>
> Here I have attached the case.struct and case.in1 files.
>
> Any help would be gratefully appreciated. Many thanks in advance.
>
> Regards
>
> --
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
> Chumukedima, Dimapur
> Nagaland 797103, India
> ___
> 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
>
>
>
>  --
>
>
>
>
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
>
>
> Chumukedima, Dimapur
> Nagaland 797103, India
>
>
> ___
> 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
>
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Re: [Wien] LAPW1 error

[Tran, Fabien]

More questions:
At which iteration is it crashing? At the first one or not?
Is it crashing also in non-parallel calculation?
Which WIEN2k version are you using?

One remark:
This second structure corresponds to FeNi, while the first one was for Fe2Ni.


From: Wien  on behalf of Riyajul Islam 

Sent: Sunday, October 4, 2020 2:58 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error
  
Calculations details 
spin-polarized
PBE functional
RKmax= changed from 5-9
After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 
0.0001 -NI

I tried with another bct structure of FeNi ( case.struct and case.in1 files are 
attached), mentioned in the paper 10.1103/PhysRevB.90.014402

On Sun, 4 Oct 2020 at 18:13, Tran, Fabien  wrote:
  Hi,

I can not reproduce this error, at least not with default parameters and PBE 
functional.
You need to provide more information like the functional, spin-polarized or 
non-spin-polarized,
the command that you executed, etc. 
Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, 
which seems very odd.


From: Wien  on behalf of Riyajul Islam 

Sent: Sunday, October 4, 2020 10:26 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] LAPW1 error
  
Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am getting the 
error

**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
**  check ERROR FILES!
 Cholesky INFO =          262
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

Here I have attached the case.struct and case.in1 files.

Any help would be gratefully appreciated. Many thanks in advance.

Regards

-- 
Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
___
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 -- 




Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland


Chumukedima, Dimapur
Nagaland 797103, India 


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Re: [Wien] LAPW1 error

[Riyajul Islam]

Calculations details
spin-polarized
PBE functional
RKmax= changed from 5-9
After initialization, I tried running the command *runsp_lapw -p -ec 0.0001
-cc 0.0001 -NI*

I tried with another bct structure of FeNi ( case.struct and case.in1
files are attached), mentioned in the paper *10.1103/PhysRevB.90.014402*



On Sun, 4 Oct 2020 at 18:13, Tran, Fabien  wrote:

> Hi,
>
> I can not reproduce this error, at least not with default parameters and
> PBE functional.
> You need to provide more information like the functional, spin-polarized
> or non-spin-polarized,
> the command that you executed, etc.
> Besides, are you sure that your structure is correct? It corresponds to
> Fe2Ni, which seems very odd.
>
>
> From: Wien  on behalf of Riyajul
> Islam 
> Sent: Sunday, October 4, 2020 10:26 AM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] LAPW1 error
>
> Dear WIEN2k users,
> I am trying to run scf on FeNi fct structure. while running I am getting
> the error
>
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
> **  check ERROR FILES!
>  Cholesky INFO =  262
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>
> Here I have attached the case.struct and case.in1 files.
>
> Any help would be gratefully appreciated. Many thanks in advance.
>
> Regards
>
> --
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
> Chumukedima, Dimapur
> Nagaland 797103, India
> ___
> 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
>


-- 
Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India


bct_FeNi.struct
Description: Binary data


bct_FeNi.in1
Description: Binary data
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Re: [Wien] LAPW1 error

[Tran, Fabien]

Hi,

I can not reproduce this error, at least not with default parameters and PBE 
functional.
You need to provide more information like the functional, spin-polarized or 
non-spin-polarized,
the command that you executed, etc. 
Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, 
which seems very odd.


From: Wien  on behalf of Riyajul Islam 

Sent: Sunday, October 4, 2020 10:26 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] LAPW1 error
  
Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am getting the 
error

**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
**  check ERROR FILES!
 Cholesky INFO =          262
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

Here I have attached the case.struct and case.in1 files.

Any help would be gratefully appreciated. Many thanks in advance.

Regards

-- 
Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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[Wien] LAPW1 error

[Riyajul Islam]

Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am getting
the error

**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
**  check ERROR FILES!
 Cholesky INFO =  262
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

Here I have attached the case.struct and case.in1 files.

Any help would be gratefully appreciated. Many thanks in advance.

Regards

-- 
Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India


FeNi.in1
Description: Binary data


FeNi.struct
Description: Binary data
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Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

[Peter Blaha]

I guess it is not mentioned in the UG yet (I'll add this ...):

Unfortunately, HDLOs can only be used in a regular scf cycle without SO 
A DOS (with case.qtl from lapw2) should be ok, but x qtl or optic cannot 
be used with HDLOs).


Am 23.09.2017 um 18:39 schrieb Dürrschnabel, Michael:

Dear Mr. Tran, dear Wien2k users,


thanks for the hint. I tested it and it worked fine for the case that 
you neglect spin-orbit coupling. However, in this particular material 
system spin-orbit coupling plays an important role and should be 
switched on in your calculation. If you do so and run e.g.



     "runsp_lapw -p -so -orb -i 150 -ec 0.0001 -cc 0.01 -NI"


the scf cycle runs up to LAPWSO. Afterwards, I get in the console:


**

*
    FERMI - Error
    cp: cannot stat '.in.tmp': No such file or directory
    >  stop error

The file "uplapw2.error"- the only error file with non-zero file size- 
contains the following output:


    'FERMI' -  # of eigenvalues eq 0, check case.scf1
    **  testerror: Error in Parallel LAPW2

There is no further error output.

*

*Best regards,*

*
*

*Michael Duerrschnabel
*

*
*

*Additional info:*

*
*

*case.inso (created by initso)*

*
*

**

*
WFFIL
4  0  0 llmax,ipr,kpot
-10  1.5    Emin, Emax
     0 0 1   h,k,l (direction of magnetization)
  3   number of atoms with RLO
1 -1.58 0.0010 CONT atom-number, E-param for RLO
2 -4.56 0.0001 STOP atom-number, E-param for RLO
3 -4.56 0.0001 STOP atom-number, E-param for RLO
0 0  number of atoms without SO, atomnumbers

*


*Von:* Wien  im Auftrag von 
t...@theochem.tuwien.ac.at 

*Gesendet:* Freitag, 22. September 2017 21:34:13
*An:* A Mailing list for WIEN2k users
*Betreff:* Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
Hi,
the number of lines for the 1st atom is 7 since you added an HDLO:
"0.30    6  0" --> "0.30    7  0"

FT

On Friday 2017-09-22 18:20, MD wrote:


Date: Fri, 22 Sep 2017 18:20:37
From: MD 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Dear Wien2k users,

I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states 
using Wien2k v 17.1. LDA as exchange-correlation potential was selected. 
The system is spin-polarized and you need spin-orbit and the Hubbard U 
corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the 
Fermi level. The RMT's of Sm are quite large in this system and, thus, 
it might be of advance to use HDLO's for the Sm f states (my case.in1 
see below). However, LAPW1 stops immediately whether spin-orbit or +U 
was selected or not throwing the following error (the scf cycle was 
started via wien2web):


  'INILPW' - Invalid k-point file on unit   0 



  'LAPW1' - INILPW aborted unsuccessfully.

Did I make a mistake or is it a bug? The case.in1 file should be 
correct, according to slide 16 of 
http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. 



Please let me know if you need more information than added below.

Best regards,

Michael Duerrschnabel



Additional info:


case.in1 file:

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
  8 10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)
   0.30    6  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

  0    0.30 0. CONT 1
  0   -3.20 0.0001 STOP 1
  1    0.30 0. CONT 1
  1   -1.58 0.0010 CONT 1
  3    0.30 0.0010 CONT 1 // APW+lo for Sm f states
  3    0.30 0.0010 CONT 2 // This should account for the HDLO of the 
Sm f states

  2    0.30 0.0010 CONT 1
   0.30    4  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

  1    0.30 0. CONT 1
  1   -4.56 0.0001 STOP 1
  2    0.30 0.0010 CONT 1
  0    0.30 0. CONT 1
   0.30    4  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

  1    0.30 0. CONT 1
  1   -4.56 0.0001 STOP 1
  2    0.30 0.0010 CONT 1
  0    0.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.5   187   emin / de (emax=Ef+de) / 
nband


---

case.struct:

SmCo5 

H   LATTICE,NONEQUIV.ATOMS:  3 191_P6/mmm 

MODE OF CALC=RELA unit=ang 

   9.459973  9.459973  7.502405 90.00 90.00120.00 


ATOM  -1: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT= 4
Sm NPT=  781  R0=0.1000 RMT=    2.5000   Z: 62.000 


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=0.0

Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

[Dürrschnabel , Michael]

Dear Mr. Tran, dear Wien2k users,


thanks for the hint. I tested it and it worked fine for the case that you 
neglect spin-orbit coupling. However, in this particular material system 
spin-orbit coupling plays an important role and should be switched on in your 
calculation. If you do so and run e.g.


"runsp_lapw -p -so -orb -i 150 -ec 0.0001 -cc 0.01 -NI"


the scf cycle runs up to LAPWSO. Afterwards, I get in the console:


   FERMI - Error
   cp: cannot stat '.in.tmp': No such file or directory
   >  stop error

The file "uplapw2.error"- the only error file with non-zero file size- contains 
the following output:

   'FERMI' -  # of eigenvalues eq 0, check case.scf1
   **  testerror: Error in Parallel LAPW2

There is no further error output.


Best regards,


Michael Duerrschnabel


Additional info:


case.inso (created by initso)


WFFIL
4  0  0 llmax,ipr,kpot
-10  1.5Emin, Emax
0 0 1   h,k,l (direction of magnetization)
 3   number of atoms with RLO
1 -1.58 0.0010 CONT atom-number, E-param for RLO
2 -4.56 0.0001 STOP atom-number, E-param for RLO
3 -4.56 0.0001 STOP atom-number, E-param for RLO
0 0  number of atoms without SO, atomnumbers



Von: Wien  im Auftrag von 
t...@theochem.tuwien.ac.at 
Gesendet: Freitag, 22. September 2017 21:34:13
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Hi,
the number of lines for the 1st atom is 7 since you added an HDLO:
"0.306  0" --> "0.307  0"

FT

On Friday 2017-09-22 18:20, MD wrote:

>Date: Fri, 22 Sep 2017 18:20:37
>From: MD 
>Reply-To: A Mailing list for WIEN2k users 
>To: wien@zeus.theochem.tuwien.ac.at
>Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
>
> Dear Wien2k users,
>
> I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states
> using Wien2k v 17.1. LDA as exchange-correlation potential was selected.
> The system is spin-polarized and you need spin-orbit and the Hubbard U
> corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the
> Fermi level. The RMT's of Sm are quite large in this system and, thus,
> it might be of advance to use HDLO's for the Sm f states (my case.in1
> see below). However, LAPW1 stops immediately whether spin-orbit or +U
> was selected or not throwing the following error (the scf cycle was
> started via wien2web):
>
>  'INILPW' - Invalid k-point file on unit   0
>
>
>  'LAPW1' - INILPW aborted unsuccessfully.
>
> Did I make a mistake or is it a bug? The case.in1 file should be
> correct, according to slide 16 of
> http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf.
> Please let me know if you need more information than added below.
>
> Best regards,
>
> Michael Duerrschnabel
>
>
>
> Additional info:
>
>
> case.in1 file:
>
> WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
>  8 10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN
> WF,V-NMT,lib,gridshape,hm/lm)
>   0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  00.30 0. CONT 1
>  0   -3.20 0.0001 STOP 1
>  10.30 0. CONT 1
>  1   -1.58 0.0010 CONT 1
>  30.30 0.0010 CONT 1 // APW+lo for Sm f states
>  30.30 0.0010 CONT 2 // This should account for the HDLO of the
> Sm f states
>  20.30 0.0010 CONT 1
>   0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  10.30 0. CONT 1
>  1   -4.56 0.0001 STOP 1
>  20.30 0.0010 CONT 1
>  00.30 0. CONT 1
>   0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  10.30 0. CONT 1
>  1   -4.56 0.0001 STOP 1
>  20.30 0.0010 CONT 1
>  00.30 0. CONT 1
> K-VECTORS FROM UNIT:4   -9.0   1.5   187   emin / de (emax=Ef+de) /
> nband
>
> ---
>
> case.struct:
>
> SmCo5
>
> H   LATTICE,NONEQUIV.ATOMS:  3 191_P6/mmm
>
> MODE OF CALC=RELA unit=ang
>
>   9.459973  9.459973  7.502405 90.00 90.00120.00
>
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> Sm NPT=  781  R0=0.1000 RMT=2.5000   Z: 62.000
>
> 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.
>   MULT= 2  ISPLIT= 4
> 

Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

[tran]

Hi,
the number of lines for the 1st atom is 7 since you added an HDLO:
"0.306  0" --> "0.307  0"

FT

On Friday 2017-09-22 18:20, MD wrote:


Date: Fri, 22 Sep 2017 18:20:37
From: MD 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Dear Wien2k users,

I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states 
using Wien2k v 17.1. LDA as exchange-correlation potential was selected. 
The system is spin-polarized and you need spin-orbit and the Hubbard U 
corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the 
Fermi level. The RMT's of Sm are quite large in this system and, thus, 
it might be of advance to use HDLO's for the Sm f states (my case.in1 
see below). However, LAPW1 stops immediately whether spin-orbit or +U 
was selected or not throwing the following error (the scf cycle was 
started via wien2web):


 'INILPW' - Invalid k-point file on unit   0 



 'LAPW1' - INILPW aborted unsuccessfully.

Did I make a mistake or is it a bug? The case.in1 file should be 
correct, according to slide 16 of 
http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. 
Please let me know if you need more information than added below.


Best regards,

Michael Duerrschnabel



Additional info:


case.in1 file:

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
 8 10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)
  0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 00.30 0. CONT 1
 0   -3.20 0.0001 STOP 1
 10.30 0. CONT 1
 1   -1.58 0.0010 CONT 1
 30.30 0.0010 CONT 1 // APW+lo for Sm f states
 30.30 0.0010 CONT 2 // This should account for the HDLO of the 
Sm f states

 20.30 0.0010 CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 10.30 0. CONT 1
 1   -4.56 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 10.30 0. CONT 1
 1   -4.56 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.5   187   emin / de (emax=Ef+de) / 
nband


---

case.struct:

SmCo5 

H   LATTICE,NONEQUIV.ATOMS:  3 191_P6/mmm 

MODE OF CALC=RELA unit=ang 

  9.459973  9.459973  7.502405 90.00 90.00120.00 


ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
Sm NPT=  781  R0=0.1000 RMT=2.5000   Z: 62.000 


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.
  MULT= 2  ISPLIT= 4
  -2: X=0.6667 Y=0. Z=0.
Co NPT=  781  R0=0.5000 RMT=2.1900   Z: 27.000 


LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.5000 Y=0. Z=0.5000
  MULT= 3  ISPLIT= 8
  -3: X=0.5000 Y=0.5000 Z=0.5000
  -3: X=0. Y=0.5000 Z=0.5000
Co NPT=  781  R0=0.5000 RMT=2.1900   Z: 27.000 


LOCAL ROT MATRIX:0.8660254 0.500 0.000
-0.500 0.8660254 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
-1 1 0 0.
 0 0 1 0.
   2
-1 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
-1 1 0 0.
-1 0 0 0.
 0 0 1 0.
   4
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   5
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   6
-1 1 0 0.
 0 1 0 0.
 0 0-1 0.
   7
-1 1 0 0.
 0 1 0 0.
 0 0 1 0.
   8
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   9
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  10
 0 1 0 0.
-1 1 0 0.
 0 0-1 0.
  11
 0 1 0 0.
-1 1 0 0.
 0 0 1 0.
  12
 0-1 0 0.
 1-1 0 0.
 0 0-1 0.
  13
 0-1 0 0.
 1-1 0 0.
 0 0 1 0.
  14
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
  15
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  16
 1-1 0 0.
 0-1 0 0.
 0 0-1 0.
  17
 1-1 0 0.
 0-1 0 0.
 0 0 1 0.
  18
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
  19
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.

[Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

[MD]

Dear Wien2k users,

I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states 
using Wien2k v 17.1. LDA as exchange-correlation potential was selected. 
The system is spin-polarized and you need spin-orbit and the Hubbard U 
corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the 
Fermi level. The RMT's of Sm are quite large in this system and, thus, 
it might be of advance to use HDLO's for the Sm f states (my case.in1 
see below). However, LAPW1 stops immediately whether spin-orbit or +U 
was selected or not throwing the following error (the scf cycle was 
started via wien2web):


 'INILPW' - Invalid k-point file on unit   0 



 'LAPW1' - INILPW aborted unsuccessfully.

Did I make a mistake or is it a bug? The case.in1 file should be 
correct, according to slide 16 of 
http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. 
Please let me know if you need more information than added below.


Best regards,

Michael Duerrschnabel



Additional info:


case.in1 file:

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
 8 10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)
  0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 00.30 0. CONT 1
 0   -3.20 0.0001 STOP 1
 10.30 0. CONT 1
 1   -1.58 0.0010 CONT 1
 30.30 0.0010 CONT 1 // APW+lo for Sm f states
 30.30 0.0010 CONT 2 // This should account for the HDLO of the 
Sm f states

 20.30 0.0010 CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 10.30 0. CONT 1
 1   -4.56 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 10.30 0. CONT 1
 1   -4.56 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.5   187   emin / de (emax=Ef+de) / 
nband


---

case.struct:

SmCo5 

H   LATTICE,NONEQUIV.ATOMS:  3 191_P6/mmm 

MODE OF CALC=RELA unit=ang 

  9.459973  9.459973  7.502405 90.00 90.00120.00 


ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
Sm NPT=  781  R0=0.1000 RMT=2.5000   Z: 62.000 


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.
  MULT= 2  ISPLIT= 4
  -2: X=0.6667 Y=0. Z=0.
Co NPT=  781  R0=0.5000 RMT=2.1900   Z: 27.000 


LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.5000 Y=0. Z=0.5000
  MULT= 3  ISPLIT= 8
  -3: X=0.5000 Y=0.5000 Z=0.5000
  -3: X=0. Y=0.5000 Z=0.5000
Co NPT=  781  R0=0.5000 RMT=2.1900   Z: 27.000 


LOCAL ROT MATRIX:0.8660254 0.500 0.000
-0.500 0.8660254 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
-1 1 0 0.
 0 0 1 0.
   2
-1 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
-1 1 0 0.
-1 0 0 0.
 0 0 1 0.
   4
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   5
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   6
-1 1 0 0.
 0 1 0 0.
 0 0-1 0.
   7
-1 1 0 0.
 0 1 0 0.
 0 0 1 0.
   8
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   9
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  10
 0 1 0 0.
-1 1 0 0.
 0 0-1 0.
  11
 0 1 0 0.
-1 1 0 0.
 0 0 1 0.
  12
 0-1 0 0.
 1-1 0 0.
 0 0-1 0.
  13
 0-1 0 0.
 1-1 0 0.
 0 0 1 0.
  14
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
  15
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  16
 1-1 0 0.
 0-1 0 0.
 0 0-1 0.
  17
 1-1 0 0.
 0-1 0 0.
 0 0 1 0.
  18
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
  19
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  20
 1-1 0 0.
 1 0 0 0.
 0 0-1 0.
  21
 1-1 0 0.
 1 0 0 0.
 0 0 1 0.
  22
 1 0 0 0.
 1-1 0 0.
 0 0-1 0.
  23
 1 0 0 0.
 1-1 0 0.
 0 0 1 0.
  24



--
Dr. Michael Dürrschnabel
Technische Universität Darmstadt
Department of Material- and Geosciences
Raum/room: 52
Alarich-Weiß-Straße 2
D-

Re: [Wien] lapw1.error

[Mohammed Abujafar]

Dear Peter, Gavin and Lyudmila,I have solved the problem by increasing the 
value of c.Thank you very much for your cooperation.With best regardsMohammed
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Re: [Wien] lapw1.error

[Lyudmila Dobysheva]

Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar:

Correction: attached file contains 2.5 layers of STO instead of 2 layers
and 1.5 layers of LAO
On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar
I have checked out the lapw1.error , I found the following:
  'SELECT' - no energy limits found for atom   7  L= 0
  'SELECT' - E-bottom   -8.58284   E-top -200.0


Dear Mohammed,

I have looked through struct file via xcrysden and see that distances 
between atoms perpendicular to the film surface are too small (1.9 A).
I have some experience with La-Sr-Cu-O system and there was never a 
distance less then 3 A between metals, and 1.8 A between metal-oxygen 
(you have 0.98 A).
Such error ('SELECT' - no energy limits found for atom) is also a sign 
of too close atoms.

Do consider attentively the structure, yours looks unrealistic, imho.

Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
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Re: [Wien] lapw1.error

[Peter Blaha]

I'm abroad and cannot display your struct file correctly, nor can I test 
it at the moment.


However, I saw that all RMT=2.0 which is for sure not correct.

Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar:




Correction: attached file contains 2.5 layers of STO instead of 2 layers
and 1.5 layers of LAO

Dear Prof. Blaha,
I copied my struct file to a new directory and I got the same
error.Attached is my struct file with two layers of STO and 1.5 layer of
LAO. I have saved the struct file and I have also


  set automatically RMT and continue editing
  

The initialization was Ok.Thank you very much for your help in advance
With best regards
Mohammed


On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar
 wrote:


Dear WIEN2k users,
Hi,
I am trying to do interface calculations.I have built my interface
without any problem.The initialization was done successfuly.When I start
running the scf I got the following:

  LAPW0 END
SELECT - Error


  stop error

--

  start (Tue Feb  3 17:10:02 CET 2015) with lapw0 (40/99 to go)

 cycle 1(Tue Feb  3 17:10:02 CET 2015)  (40/99 to go)


  lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 
3pf+0w
  lapw1 -c  (17:10:21) 0.321u 0.018s 0:00.40 82.5%  0+0k 3224+2504io 1pf+0w



  stop error


---
I have checked out the lapw1.error , I found the following:

  'SELECT' - no energy limits found for atom   7  L= 0
  'SELECT' - E-bottom   -8.58284   E-top -200.0
===
How can I solve this error? Your help is so appreciated.
With best regards
Mohammed









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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] lapw1.error

[Mohammed Abujafar]

 


Correction: attached file contains 2.5 layers of STO instead of 2 layers and 
1.5 layers of LAO
 
 Dear Prof. Blaha,I copied my struct file to a new directory and I got the same 
error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I 
have saved the struct file and I have also

set automatically RMT and continue editing
The initialization was Ok.Thank you very much for your help in advanceWith best 
regardsMohammed
  

 On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar 
 wrote:
   

 Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my 
interface without any problem.The initialization was done successfuly.When I 
start running the scf I got the following: LAPW0 END
SELECT - Error

>   stop error
--
 start  (Tue Feb  3 17:10:02 CET 2015) with lapw0 (40/99 to go)

cycle 1 (Tue Feb  3 17:10:02 CET 2015)  (40/99 to go)

>   lapw0   (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 
> 3pf+0w
>   lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5%  0+0k 
> 3224+2504io 1pf+0w

>   stop error
---I
 have checked out the lapw1.error , I found the following:

 'SELECT' - no energy limits found for atom   7  L= 0  
 'SELECT' - E-bottom   -8.58284   E-top -200.0 
===How
 can I solve this error? Your help is so appreciated.With best regardsMohammed







   

STO-LAO-interface-1.struct
Description: Binary data
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Re: [Wien] lapw1.error

[Mohammed Abujafar]

 Dear Prof. Blaha,I copied my struct file to a new directory and I got the same 
error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I 
have saved the struct file and I have also

set automatically RMT and continue editing
The initialization was Ok.Thank you very much for your help in advanceWith best 
regardsMohammed
  

 On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar 
 wrote:
   

 Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my 
interface without any problem.The initialization was done successfuly.When I 
start running the scf I got the following: LAPW0 END
SELECT - Error

>   stop error
--
 start  (Tue Feb  3 17:10:02 CET 2015) with lapw0 (40/99 to go)

cycle 1 (Tue Feb  3 17:10:02 CET 2015)  (40/99 to go)

>   lapw0   (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 
> 3pf+0w
>   lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5%  0+0k 
> 3224+2504io 1pf+0w

>   stop error
---I
 have checked out the lapw1.error , I found the following:

 'SELECT' - no energy limits found for atom   7  L= 0  
 'SELECT' - E-bottom   -8.58284   E-top -200.0 
===How
 can I solve this error? Your help is so appreciated.With best regardsMohammed





   

STO-LAO-interface-1.struct
Description: Binary data
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Re: [Wien] lapw1.error

[Mohammed Abujafar]

Dear Prof. Blaha,I copied my struct file to a new directory and I got the same 
error.Attached is my struct file with two layers for STO and 1.5 layer for LAO. 
I have saved the file and I have

set automatically RMT and continue editing
The initialization was Ok.
 ___
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Re: [Wien] lapw1.error

[Peter Blaha]

You made some error. It cannot be correct that one finds E-bottom for 
atom 7 at -8 Ry, but no E-top.


a) Your struct file is wrong ?  RMT om ???
b) initialization did not work. copy struct file in new directory and 
start again.


Other wise we need more details (case.struct)

Am 03.02.2015 um 17:27 schrieb Mohammed Abujafar:

Dear WIEN2k users,
Hi,
I am trying to do interface calculations.I have built my interface
without any problem.The initialization was done successfuly.When I start
running the scf I got the following:

  LAPW0 END
SELECT - Error


  stop error

--

  start (Tue Feb  3 17:10:02 CET 2015) with lapw0 (40/99 to go)

 cycle 1(Tue Feb  3 17:10:02 CET 2015)  (40/99 to go)


  lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 
3pf+0w
  lapw1 -c  (17:10:21) 0.321u 0.018s 0:00.40 82.5%  0+0k 3224+2504io 1pf+0w



  stop error


---
I have checked out the lapw1.error , I found the following:

  'SELECT' - no energy limits found for atom   7  L= 0
  'SELECT' - E-bottom   -8.58284   E-top -200.0
===
How can I solve this error? Your help is so appreciated.
With best regards
Mohammed





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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] lapw1.error

[Mohammed Abujafar]

Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my 
interface without any problem.The initialization was done successfuly.When I 
start running the scf I got the following: LAPW0 END
SELECT - Error

>   stop error
--
 start  (Tue Feb  3 17:10:02 CET 2015) with lapw0 (40/99 to go)

cycle 1 (Tue Feb  3 17:10:02 CET 2015)  (40/99 to go)

>   lapw0   (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 
> 3pf+0w
>   lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5%  0+0k 
> 3224+2504io 1pf+0w

>   stop error
---I
 have checked out the lapw1.error , I found the following:

 'SELECT' - no energy limits found for atom   7  L= 0  
 'SELECT' - E-bottom   -8.58284   E-top -200.0 
===How
 can I solve this error? Your help is so appreciated.With best regardsMohammed



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[Wien] LAPW1 error

[lokanath patra]

Dear Prof Blaha,
   I am running an anti-ferromagnetic calculation for Chromium.When I run
the SCF calculation via w2web ,its running fine.But when i try to run it
through script(.sh) file,it is showing LAPW1 error.As I am a new user,I
can't solve this problem.Please help me in solving this problem.The script
file is given below.

#!/bin/bash
#SBATCH --job-name=Cu
#SBATCH --ntasks=6
#SBATCH --account=nn2875k
#SBATCH --time=60:30:0
#SBATCH --mem-per-cpu=4GB
#SBATCH --constraint=ib

ulimit -s unlimited
ulimit -l unlimited
ulimit -m unlimited

source /etc/profile
source /cluster/bin/jobsetup
module load lapack intel intelmpi.intel openmpi.intel fftw

# Setting some variables.
PATH=$PATH:$HOME/lib/w215:.
WORK=$SUBMITDIR

# making scratch directory
mkdir -p $SCRATCH/Cr
RUN=$SCRATCH/Cr

# Goto run dir
cd $RUN

#Create .machines file
echo "granularity:1" > .machines
echo "extrafine:1" >> .machines
sed 's/com/1:com/g' $TMPDIR/machines >> .machines

# Copy inpufiles to common scratch
cp $WORK/*.in* $RUN
cp $WORK/*.struct $RUN
cp $WORK/*.klist* $RUN
cp $WORK/*.kgen* $RUN
cp $WORK/Cr.clmsum $RUN/Cr.clmsum
cp $WORK/*.rsp* $RUN

###

-- 
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507
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[Wien] LAPW1 error (munmap_chunk)

[David Holec]

Dear all,

I am trying to perform a simple calculation using the attached struct
file, but unfortunately I am getting an error message I do not
understand. Could you please help me? (I am not sure whether there is
some problem with the code, setting of my calculation, or the
installation of the code.)

I am using Wien2k 11. on openSuSE 12.1 system with installed Intel
Composer 2011 (MKL+Fortran). The initialisation runs without any
problem, lapw0 finishes OK, but then lapw1 crashes:


LAPW0 END
*** glibc detected *** /home/david/software/WIEN2k/WIEN2k_11.1/lapw1:
munmap_chunk(): invalid pointer: 0x00de4220 ***
=== Backtrace: =
/lib64/libc.so.6(+0x766d6)[0x2b97ae46b6d6]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so(mkl_serv_allocate+0x2fd)[0x2b97acad8ded]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_mc3.so(mkl_blas_dgemm_get_bufs+0xcc)[0x2b97b019316c]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so(mkl_blas_dgemm_get_bufs+0x22)[0x2b97acadf792]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_mc3.so(mkl_blas_xdgemm_par+0x928)[0x2b97b01eff18]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so(mkl_blas_xdgemm_par+0xd1)[0x2b97acae13a1]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_mc3.so(mkl_blas_dtrsm_left+0x3c4)[0x2b97b01be214]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_mc3.so(mkl_blas_xdtrsm+0x559)[0x2b97b01f5d19]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so(mkl_blas_xdtrsm+0xb9)[0x2b97acae1889]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so(mkl_blas_dtrsm+0x4d9)[0x2b97abb16699]
/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so(dtrsm+0xe7)[0x2b97ab337217]
/home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x4665a8]
/home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x40eaa8]
/home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x443723]
/home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x404f4c]
/lib64/libc.so.6(__libc_start_main+0xed)[0x2b97ae41623d]
/home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x404e49]
=== Memory map: 
0040-005a7000 r-xp  08:03 5899779
  /home/david/software/WIEN2k/WIEN2k_11.1/lapw1
007a6000-007a7000 r--p 001a6000 08:03 5899779
  /home/david/software/WIEN2k/WIEN2k_11.1/lapw1
007a7000-007b6000 rw-p 001a7000 08:03 5899779
  /home/david/software/WIEN2k/WIEN2k_11.1/lapw1
007b6000-017b2000 rw-p  00:00 0  [heap]
2b97ab011000-2b97ab031000 r-xp  08:02 789099
  /lib64/ld-2.14.1.so
2b97ab031000-2b97ab032000 rw-p  00:00 0
2b97ab231000-2b97ab232000 r--p 0002 08:02 789099
  /lib64/ld-2.14.1.so
2b97ab232000-2b97ab233000 rw-p 00021000 08:02 789099
  /lib64/ld-2.14.1.so
2b97ab233000-2b97ab234000 rw-p  00:00 0
2b97ab234000-2b97ab7c2000 r-xp  08:02 1086327
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so
2b97ab7c2000-2b97ab9c2000 ---p 0058e000 08:02 1086327
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so
2b97ab9c2000-2b97ab9d rw-p 0058e000 08:02 1086327
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so
2b97ab9d-2b97ab9d6000 rw-p  00:00 0
2b97ab9d6000-2b97ac6ce000 r-xp  08:02 1086329
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so
2b97ac6ce000-2b97ac8cd000 ---p 00cf8000 08:02 1086329
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so
2b97ac8cd000-2b97aca25000 rw-p 00cf7000 08:02 1086329
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so
2b97aca25000-2b97aca28000 rw-p  00:00 0
2b97aca28000-2b97ad83f000 r-xp  08:02 1086321
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so
2b97ad83f000-2b97ada3e000 ---p 00e17000 08:02 1086321
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so
2b97ada3e000-2b97ada52000 rw-p 00e16000 08:02 1086321
  /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so
2b97ada52000-2b97ada62000 rw-p  00:00 0
2b97ada8f000-2b97adaa7000 r-xp  08:02 803205
  /lib64/libpthread-2.14.1.so
2b97adaa7000-2b97adca6000 ---p 00018000 08:02 803205
  /lib64/libpthread-2.14.1.so
2b97adca6000-2b97adca7000 r--p 00017000 08:02 803205
  /lib64/libpthread-2.14.1.so
2b97adca7000-2b97adca8000 rw-p 00018000 08:02 803205
  /lib64/libpthread-2.14.1.so
2b97adca8000-2b97adcad000 rw-p  00:00 0
2b97adcad000-2b97add03000 r-xp  08:02 803186
  /lib64/libm-2.14.1.so
2b97add03000-2b97adf02000 ---p 00056000 08:02 803186
  /lib64/libm-2.14.1.so
2b97adf02000-2b97adf03000 r--p 00055000 08:02 803186
  /lib64/libm-2.14.1.so
2b97adf03000-2b97adf04000 rw-p 00056000 08:02 803186
  /lib64/libm-2.14.1.so
2b97adf04000-2b97adfd r-xp  08:02 426171
  /opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libiomp5.so
2b97adf

[Wien] LAPW1 error

[Jameson Maibam]

Dear wien2k users and developers I have encountered several error message with 
wien2k11 using Intel Fortran composer 2011.
Calculation of scf of TiC gives the following message
LAPW0 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource 
lapw1  00431C4D  hns_  364  hns_tmp_.F
lapw1  00411A73  calkpt_   171  
calkpt_tmp_.F
lapw1  004470D3  MAIN__ 61  lapw1_tmp_.F
lapw1  004088BC  Unknown   Unknown  Unknown
libc.so.6  0037B541ECDD  Unknown   Unknown  Unknown
lapw1  004087B9  Unknown   Unknown  Unknown

>   stop error
I tried again. But this time scf was successful but unable to run x lapw1 -band 
of bandstructure in the task.
The following error message comes:
forrtl: severe (24): end-of-file during read, unit 5, file 
/home/james/TiC1/TiC1.in1c
Image  PCRoutineLineSource 
lapw1c 0059997A  Unknown   Unknown  Unknown
lapw1c 00598476  Unknown   Unknown  Unknown
lapw1c 004C7170  Unknown   Unknown  Unknown
lapw1c 0048378F  Unknown   Unknown  Unknown
lapw1c 00482C97  Unknown   Unknown  Unknown
lapw1c 004A2E81  Unknown   Unknown  Unknown
lapw1c 0044380F  inilpw_   340  inilpw.f
lapw1c 004465D3  MAIN__ 42  lapw1_tmp_.F
lapw1c 0040892C  Unknown   Unknown  Unknown
libc.so.6  0037B541ECDD  Unknown   Unknown  Unknown
lapw1c 00408829  Unknown   Unknown  Unknown
0.004u 0.012s 0:00.14 7.1%  0+0k 4264+16io 19pf+0w
error: command   /home/james/wien2k/lapw1c lapw1.def   failed

What might be the cause of this error.
please help

thanks in advance
Jameson Maibam
Assam University
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[Wien] lapw1 error in parallel mode

[Debojyoti Mukherjee]

Dear WIEN2k users,

I have successfully compiled the WIEN2k coed in parallel machine; but at
the time of running the code, I am getting an error message which is given
below:


 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
bashtime2csh.pl_lapw: Command not found.
bashtime2csh.pl_lapw: Command not found.
bashtime2csh.pl_lapw: Command not found.
bashtime2csh.pl_lapw: Command not found.
bashtime2csh.pl_lapw: Command not found.

bashtime2csh.pl_lapw: Command not found.


It seems that in "lapw1para_lapw" script, it is calling one command by the name
"bashtime2csh.pl_lapw", which is not available with WIEN2K.


Any help regarding this will be very much appreciated.


Thanking you,


Mr. Debojyoti Mukherjee

-- 
Scientific Officer - D,
Applied Physics Division,
Bhabha Atomic Research Center,
Mumbai - 400085,
India.
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[Wien] lapw1 error in parallel mode

[Peter Blaha]

Check it out in $WIENROOT. It is present there.

Most likely, on your remote computer you do not have access (PATH) to the 
wien-root directory
or your $PATH variable is not set (ssh-daemon options)

Sometimes you can create in your .ssh directory a file called:  config
and put:

SendEnv *

into it.

Am 04.05.2012 08:37, schrieb Debojyoti Mukherjee:
> Dear WIEN2k users,
>
> I have successfully compiled the WIEN2k coed in parallel machine; but at the 
> time of running the code, I am getting an error message which is given below:
>
>
>   LAPW0 END
>   LAPW0 END
>   LAPW0 END
>   LAPW0 END
> bashtime2csh.pl_lapw: Command not found.
> bashtime2csh.pl_lapw: Command not found.
> bashtime2csh.pl_lapw: Command not found.
> bashtime2csh.pl_lapw: Command not found.
> bashtime2csh.pl_lapw: Command not found.
>
> bashtime2csh.pl_lapw: Command not found.
>
>
> It seems that in"lapw1para_lapw"  script, it is calling one command by the 
> name
> "bashtime2csh.pl_lapw", which is not available with WIEN2K.
>
>
> Any help regarding this will be very much appreciated.
>
>
>
> Thanking you,
>
>
>
> Mr. Debojyoti Mukherjee
>
> --
> Scientific Officer - D,
> Applied Physics Division,
> Bhabha Atomic Research Center,
> Mumbai - 400085,
> India.
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] lapw1 error

[hua peng]

Dear users,

I have performed a simple scf calculation for SrTiO3 using Wien2k_08. If I
run scf with k point set to 100, it runs smoothly. But when I increase the
number of k point to 1000 or 1, it stops and shows error:

LAPW0 END

SELECT - Error

>   stop error



In *lapw1.error* file

?'SELECT' - no energy limits found for L= 0


 'SELECT' - E-bottom -200.0   E-top -200.0?



When I run the job parallel, it shows error

LAPW1 END

 LAPW1 END

 LAPW1 END

 LAPW1 END

 LAPW1 END

 LAPW1 END

LAPW2 - FERMI; weighs written

 LAPW2 END

 LAPW2 END

 LAPW2 END

 LAPW2 END

 LAPW2 END

 LAPW2 END

 SUMPARA END

 CORE  END

 MIXER END

(standard_in) 1: illegal character: N

(standard_in) 1: illegal character: N

(standard_in) 1: illegal character: N

(standard_in) 1: illegal character: N

(standard_in) 1: illegal character: N

(standard_in) 1: illegal character: N

ctest: Subscript out of range.



Does anyone have a comment? How should I fix this problem? I'll appreciate
your answer.



Regards

Hua Peng

-
Hua Peng
Department of Physics
ShanDong University
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[Wien] lapw1 error

[Santhy Jaiker]

Thank  you Blaha.   I will contact the computer center to increase the disk 
space and let you know.

regards, 
santhy jaiker


Peter Blaha  wrote: Running out of disk space 

Check with:

df

Santhy Jaiker schrieb:
> Dear Blaha,
> thanks for your reply. 
> 
> - Did calcultion with new version WIEN2k_8.2 only
> - The content of lapw1.error
>  "Error in LAPW1"
> -  If i simply continue withanother run_lapw, it gives same error in the 
> first interation itself
> -  In case.output1, after few iteration it simply stopped. 
> - In case.scf1 doesn't have any message.
> - If i run scf with rkmax=7, it runs smoothly.  If rkmax=8.5 or 9, it 
> stops in few iteration and show error in lapw1.
> 
> I will check NFS, and let you know.
> 
> Regards,
> santhy jaiker
> 
> */Peter Blaha 
/* wrote:
> 
> Looks as if you are using some old WIEN2k version with some problem
> in force-convergence dedection.(atest: Subscript out of range.)
> 
> Anyway, this has nothing to do with lapw1 and a possible error there.
> 
> What is the content of lapw1.error ?
> What happens, if you simply continue with another run_lapw ??
> I guess it could be due to slow NFS ?
> 
> If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1
> 
> Santhy Jaiker schrieb:
>  > Dear Blaha,
>  > I tried with RKmax=8.5. In scf calcultion, after 17th iteration it
>  > stopped due to error.
>  > I copied the from 14 to 17th iteration. This time additionaly it
> shows
>  > that atest:subscription out of range form 15th iteration.
>  >
>  > in cycle 14 ETEST: .4500 CTEST: .0008515
>  > LAPW0 END
>  > LAPW1 END
>  > LAPW2 END
>  > CORE END
>  > MIXER END
>  > ec cc and fc_conv 1 1 0
>  > in cycle 15 ETEST: .2950 CTEST: -.0006866
>  > LAPW0 END
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > LAPW1 END
>  > LAPW2 END
>  > CORE END
>  > MIXER END
>  > ec cc and fc_conv 1 1 0
>  > in cycle 16 ETEST: .1900 CTEST: -.0007273
>  > LAPW0 END
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > LAPW1 END
>  > LAPW2 END
>  > CORE END
>  > MIXER END
>  > ec cc and fc_conv 1 1 0
>  > in cycle 17 ETEST: .0250 CTEST: -.0007588
>  > LAPW0 END
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  >
>  > > stop error
>  >
>  > In dayfile, the error is mentioned as " lapw1.def failed."
>  > To locate the error, if you want any other file, let me know, i will
>  > send in next mail.
>  >
>  > Thanks in advance.
>  > Regards,
>  > santhy jaiker
>  >
>  >
>  >
>  > */Santhy Jaiker /* wrote:
>  >
>  > Thanks for the suggestion. I will reduce RKmax.
>  > But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2
>  > for Fe and Ti
>  >
>  > RKmax Energy EFG001 EFG002 EFG003 FGL002 FGL002
>  > FGL003
>  > 7.0 -27194.945453 -2.38074 -1.69842 -0.22912 3.248
>  > 6.496 4.363
>  > 7.5 -27195.334269 -2.27106 -1.64080 -0.22460 3.111
>  > 6.223 3.118
>  > 8.0 -27195.514622 -2.21646 -1.59369 -0.20378 4.292
>  > 8.584 1.721
>  > 8.5 -27195.591384 -2.24236 -1.62922 -0.20331 5.126
>  > 10.253 2.37
>  > 9.0 -27195.62386 -2.26456 -1.63898 -0.20396
>  > 5.524 11.048 2.08
>  > 9.5 -27195.63807 -2.26382 -1.638 -0.203
>  > 5.706 11.41 2.195
>  >
>  > k point=5000 is high. i used it to avoid warning in total energy.
>  > Now i will try RKmax=8.5
>  >
>  > Regards,
>  > santhy jaiker
>  > */Peter Blaha /* wrote:
>  >
>  > Your attached output1 file is NOT complete !!
>  > It crashed for the 223th k-point.
>  >
>  > Decrease RKmax.
>  >
>  >
>  >
>  >
>  > Dear Marks,
>  >
>  > Thanks for your reply. I applied your suggestion. If i run "x
>  > lapw1", without any error it gives case.output1 file. For scf,
>  > it gives error in lapw1. i attached case.output1
>  > file in zip folder with this mail. I am not able to locate the
>  > error in case.output1 file. Any reply about this error will be
>  > helpful.
>  >
>  > Thanks in advance.
>  >
>  > Regards,
>  > santhy jaiker
>  >
>  >
>  >
>  > P.Blaha
>  >
> --
>  > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>  > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
>  > Email: blaha at theochem.tuwien.ac.at WWW:
>  > http://info.tuwien.ac.at/theochem/
>  >
> --
>  > 

[Wien] lapw1 error

[Peter Blaha]

Running out of disk space 
Check with:

df

Santhy Jaiker schrieb:
> Dear Blaha,
> thanks for your reply. 
> 
> - Did calcultion with new version WIEN2k_8.2 only
> - The content of lapw1.error
>  "Error in LAPW1"
> -  If i simply continue withanother run_lapw, it gives same error in the 
> first interation itself
> -  In case.output1, after few iteration it simply stopped. 
> - In case.scf1 doesn't have any message.
> - If i run scf with rkmax=7, it runs smoothly.  If rkmax=8.5 or 9, it 
> stops in few iteration and show error in lapw1.
> 
> I will check NFS, and let you know.
> 
> Regards,
> santhy jaiker
> 
> */Peter Blaha /* wrote:
> 
> Looks as if you are using some old WIEN2k version with some problem
> in force-convergence dedection.(atest: Subscript out of range.)
> 
> Anyway, this has nothing to do with lapw1 and a possible error there.
> 
> What is the content of lapw1.error ?
> What happens, if you simply continue with another run_lapw ??
> I guess it could be due to slow NFS ?
> 
> If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1
> 
> Santhy Jaiker schrieb:
>  > Dear Blaha,
>  > I tried with RKmax=8.5. In scf calcultion, after 17th iteration it
>  > stopped due to error.
>  > I copied the from 14 to 17th iteration. This time additionaly it
> shows
>  > that atest:subscription out of range form 15th iteration.
>  >
>  > in cycle 14 ETEST: .4500 CTEST: .0008515
>  > LAPW0 END
>  > LAPW1 END
>  > LAPW2 END
>  > CORE END
>  > MIXER END
>  > ec cc and fc_conv 1 1 0
>  > in cycle 15 ETEST: .2950 CTEST: -.0006866
>  > LAPW0 END
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > LAPW1 END
>  > LAPW2 END
>  > CORE END
>  > MIXER END
>  > ec cc and fc_conv 1 1 0
>  > in cycle 16 ETEST: .1900 CTEST: -.0007273
>  > LAPW0 END
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > LAPW1 END
>  > LAPW2 END
>  > CORE END
>  > MIXER END
>  > ec cc and fc_conv 1 1 0
>  > in cycle 17 ETEST: .0250 CTEST: -.0007588
>  > LAPW0 END
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  > atest: Subscript out of range.
>  >
>  > > stop error
>  >
>  > In dayfile, the error is mentioned as " lapw1.def failed."
>  > To locate the error, if you want any other file, let me know, i will
>  > send in next mail.
>  >
>  > Thanks in advance.
>  > Regards,
>  > santhy jaiker
>  >
>  >
>  >
>  > */Santhy Jaiker /* wrote:
>  >
>  > Thanks for the suggestion. I will reduce RKmax.
>  > But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2
>  > for Fe and Ti
>  >
>  > RKmax Energy EFG001 EFG002 EFG003 FGL002 FGL002
>  > FGL003
>  > 7.0 -27194.945453 -2.38074 -1.69842 -0.22912 3.248
>  > 6.496 4.363
>  > 7.5 -27195.334269 -2.27106 -1.64080 -0.22460 3.111
>  > 6.223 3.118
>  > 8.0 -27195.514622 -2.21646 -1.59369 -0.20378 4.292
>  > 8.584 1.721
>  > 8.5 -27195.591384 -2.24236 -1.62922 -0.20331 5.126
>  > 10.253 2.37
>  > 9.0 -27195.62386 -2.26456 -1.63898 -0.20396
>  > 5.524 11.048 2.08
>  > 9.5 -27195.63807 -2.26382 -1.638 -0.203
>  > 5.706 11.41 2.195
>  >
>  > k point=5000 is high. i used it to avoid warning in total energy.
>  > Now i will try RKmax=8.5
>  >
>  > Regards,
>  > santhy jaiker
>  > */Peter Blaha /* wrote:
>  >
>  > Your attached output1 file is NOT complete !!
>  > It crashed for the 223th k-point.
>  >
>  > Decrease RKmax.
>  >
>  >
>  >
>  >
>  > Dear Marks,
>  >
>  > Thanks for your reply. I applied your suggestion. If i run "x
>  > lapw1", without any error it gives case.output1 file. For scf,
>  > it gives error in lapw1. i attached case.output1
>  > file in zip folder with this mail. I am not able to locate the
>  > error in case.output1 file. Any reply about this error will be
>  > helpful.
>  >
>  > Thanks in advance.
>  >
>  > Regards,
>  > santhy jaiker
>  >
>  >
>  >
>  > P.Blaha
>  >
> --
>  > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>  > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
>  > Email: blaha at theochem.tuwien.ac.at WWW:
>  > http://info.tuwien.ac.at/theochem/
>  >
> --
>  > ___
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at
>  > http://zeus.theochem.t

[Wien] lapw1 error

[Santhy Jaiker]

Dear Blaha,
thanks for your reply.  

- Did calcultion with new version WIEN2k_8.2 only
- The content of lapw1.error
 "Error in LAPW1"
-  If i simply continue withanother run_lapw, it gives same error in the first 
interation itself
-  In case.output1, after few iteration it simply stopped.  
- In case.scf1 doesn't have any message.
- If i run scf with rkmax=7, it runs smoothly.  If rkmax=8.5 or 9, it stops in 
few iteration and show error in lapw1.

I will check NFS, and let you know.

Regards,
santhy jaiker

Peter Blaha  wrote: Looks as if you are using 
some old WIEN2k version with some problem
in force-convergence dedection.(atest: Subscript out of range.)

Anyway, this has nothing to do with lapw1 and a possible error there.

What is the content of lapw1.error ?
What happens, if you simply continue with another run_lapw ??
I guess it could be due to slow NFS ?

If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1

Santhy Jaiker schrieb:
> Dear Blaha,
> I tried with RKmax=8.5.  In scf calcultion, after 17th iteration it 
> stopped due to error.
> I copied the from 14 to 17th iteration.  This  time additionaly it shows 
> that atest:subscription out of range form 15th iteration.
> 
> in cycle 14ETEST: .4500   CTEST: .0008515
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 15ETEST: .2950   CTEST: -.0006866
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 16ETEST: .1900   CTEST: -.0007273
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 17ETEST: .0250   CTEST: -.0007588
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
> 
>  >   stop error
> 
> In dayfile, the error is mentioned as " lapw1.def failed."
> To locate the error, if you want any other file, let me know, i will 
> send in next mail.
> 
> Thanks in advance.
> Regards,
> santhy jaiker
> 
> 
> 
> */Santhy Jaiker /* wrote:
> 
> Thanks for the suggestion.   I will reduce RKmax. 
> But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2
> for Fe and Ti
> 
> RKmax Energy EFG001   EFG002   EFG003   FGL002   FGL002
> FGL003
> 7.0-27194.945453-2.38074-1.69842-0.229123.248   
> 6.4964.363
> 7.5-27195.334269-2.27106-1.64080-0.224603.111   
> 6.2233.118
> 8.0-27195.514622-2.21646-1.59369-0.203784.292   
> 8.5841.721
> 8.5-27195.591384-2.24236-1.62922-0.203315.126   
> 10.2532.37
> 9.0-27195.62386  -2.26456 -1.63898-0.20396   
> 5.52411.0482.08
> 9.5-27195.63807  -2.26382 -1.638-0.203
> 5.70611.41  2.195
> 
> k point=5000 is high.  i used it to avoid warning in total energy. 
> Now i will try RKmax=8.5
> 
> Regards,
> santhy jaiker
> */Peter Blaha 
/* wrote:
> 
> Your attached output1 file is NOT complete !!
> It crashed for the 223th k-point.
> 
> Decrease RKmax.
> 
> 
> 
> 
> Dear Marks,
> 
> Thanks for your reply. I applied your suggestion. If i run "x
> lapw1", without any error it gives case.output1 file. For scf,
> it gives error in lapw1. i attached case.output1
> file in zip folder with this mail. I am not able to locate the
> error in case.output1 file. Any reply about this error will be
> helpful.
> 
> Thanks in advance.
> 
> Regards,
> santhy jaiker
> 
> 
> 
> P.Blaha
> 
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
> 
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> 
> 
> Research Scholar
> Materials Thermodynamics Lab
> Department of Metallurgical and Materials Engineering
> Indian Institute of Technology Madras
> Chennai - 600 036
> India
> Tel: 91-044-22575763
> **
> A truly happy person is one
> who can enjoy the scenery on a detour
> **
>   

[Wien] lapw1 error

[Santhy Jaiker]

Dear Blaha,
thanks for your reply.  

- Did calcultion with new version WIEN2k_8.2 only
- The content of lapw1.error
 "Error in LAPW1"
-  If i simply continue withanother run_lapw, it gives same error in the first 
interation itself
-  In case.output1, after few iteration it simply stops.  And have message only 
atest: subscription out of range.
- In case.scf1 doesn't have any message.
- If i run scf with rkmax=7, i run smoothly.  If rkmax=8.5 or 9, it stops in 
few iteration and show error in lapw1.

I will check NFS, and let you know.

Regards,
santhy jaiker
 Looks as if you are using some old WIEN2k version with some problem
in force-convergence dedection.(atest: Subscript out of range.)

Anyway, this has nothing to do with lapw1 and a possible error there.

What is the content of lapw1.error ?
What happens, if you simply continue with another run_lapw ??
I guess it could be due to slow NFS ?

If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1

Santhy Jaiker schrieb:
> Dear Blaha,
> I tried with RKmax=8.5.  In scf calcultion, after 17th iteration it 
> stopped due to error.
> I copied the from 14 to 17th iteration.  This  time additionaly it shows 
> that atest:subscription out of range form 15th iteration.
> 
> in cycle 14ETEST: .4500   CTEST: .0008515
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 15ETEST: .2950   CTEST: -.0006866
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 16ETEST: .1900   CTEST: -.0007273
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 17ETEST: .0250   CTEST: -.0007588
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
> 
>  >   stop error
> 
> In dayfile, the error is mentioned as " lapw1.def failed."
> To locate the error, if you want any other file, let me know, i will 
> send in next mail.
> 
> Thanks in advance.
> Regards,
> santhy jaiker
> 
> 
> 
> */Santhy Jaiker /* wrote:
> 
> Thanks for the suggestion.   I will reduce RKmax. 
> But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2
> for Fe and Ti
> 
> RKmax Energy EFG001   EFG002   EFG003   FGL002   FGL002
> FGL003
> 7.0-27194.945453-2.38074-1.69842-0.229123.248   
> 6.4964.363
> 7.5-27195.334269-2.27106-1.64080-0.224603.111   
> 6.2233.118
> 8.0-27195.514622-2.21646-1.59369-0.203784.292   
> 8.5841.721
> 8.5-27195.591384-2.24236-1.62922-0.203315.126   
> 10.2532.37
> 9.0-27195.62386  -2.26456 -1.63898-0.20396   
> 5.52411.0482.08
> 9.5-27195.63807  -2.26382 -1.638-0.203
> 5.70611.41  2.195
> 
> k point=5000 is high.  i used it to avoid warning in total energy. 
> Now i will try RKmax=8.5
> 
> Regards,
> santhy jaiker
> */Peter Blaha 
/* wrote:
> 
> Your attached output1 file is NOT complete !!
> It crashed for the 223th k-point.
> 
> Decrease RKmax.
> 
> 
> 
> 
> Dear Marks,
> 
> Thanks for your reply. I applied your suggestion. If i run "x
> lapw1", without any error it gives case.output1 file. For scf,
> it gives error in lapw1. i attached case.output1
> file in zip folder with this mail. I am not able to locate the
> error in case.output1 file. Any reply about this error will be
> helpful.
> 
> Thanks in advance.
> 
> Regards,
> santhy jaiker
> 
> 
> 
> P.Blaha
> 
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
> 
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> 
> 
> Research Scholar
> Materials Thermodynamics Lab
> Department of Metallurgical and Materials Engineering
> Indian Institute of Technology Madras
> Chennai - 600 036
> India
> Tel: 91-044-22575763
> **
> A truly happy person is one
> who can enjoy the scenery on a detour
> 

[Wien] lapw1 error

[Peter Blaha]

Looks as if you are using some old WIEN2k version with some problem
in force-convergence dedection.(atest: Subscript out of range.)

Anyway, this has nothing to do with lapw1 and a possible error there.

What is the content of lapw1.error ?
What happens, if you simply continue with another run_lapw ??
I guess it could be due to slow NFS ?

If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1

Santhy Jaiker schrieb:
> Dear Blaha,
> I tried with RKmax=8.5.  In scf calcultion, after 17th iteration it 
> stopped due to error.
> I copied the from 14 to 17th iteration.  This  time additionaly it shows 
> that atest:subscription out of range form 15th iteration.
> 
> in cycle 14ETEST: .4500   CTEST: .0008515
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 15ETEST: .2950   CTEST: -.0006866
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 16ETEST: .1900   CTEST: -.0007273
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 17ETEST: .0250   CTEST: -.0007588
>  LAPW0 END
> atest: Subscript out of range.
> atest: Subscript out of range.
> atest: Subscript out of range.
> 
>  >   stop error
> 
> In dayfile, the error is mentioned as " lapw1.def failed."
> To locate the error, if you want any other file, let me know, i will 
> send in next mail.
> 
> Thanks in advance.
> Regards,
> santhy jaiker
> 
> 
> 
> */Santhy Jaiker /* wrote:
> 
> Thanks for the suggestion.   I will reduce RKmax. 
> But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2
> for Fe and Ti
> 
> RKmax Energy EFG001   EFG002   EFG003   FGL002   FGL002
> FGL003
> 7.0-27194.945453-2.38074-1.69842-0.229123.248   
> 6.4964.363
> 7.5-27195.334269-2.27106-1.64080-0.224603.111   
> 6.2233.118
> 8.0-27195.514622-2.21646-1.59369-0.203784.292   
> 8.5841.721
> 8.5-27195.591384-2.24236-1.62922-0.203315.126   
> 10.2532.37
> 9.0-27195.62386  -2.26456 -1.63898-0.20396   
> 5.52411.0482.08
> 9.5-27195.63807  -2.26382 -1.638-0.203
> 5.70611.41  2.195
> 
> k point=5000 is high.  i used it to avoid warning in total energy. 
> Now i will try RKmax=8.5
> 
> Regards,
> santhy jaiker
> */Peter Blaha /* wrote:
> 
> Your attached output1 file is NOT complete !!
> It crashed for the 223th k-point.
> 
> Decrease RKmax.
> 
> 
> 
> 
> Dear Marks,
> 
> Thanks for your reply. I applied your suggestion. If i run "x
> lapw1", without any error it gives case.output1 file. For scf,
> it gives error in lapw1. i attached case.output1
> file in zip folder with this mail. I am not able to locate the
> error in case.output1 file. Any reply about this error will be
> helpful.
> 
> Thanks in advance.
> 
> Regards,
> santhy jaiker
> 
> 
> 
> P.Blaha
> 
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
> 
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> 
> 
> Research Scholar
> Materials Thermodynamics Lab
> Department of Metallurgical and Materials Engineering
> Indian Institute of Technology Madras
> Chennai - 600 036
> India
> Tel: 91-044-22575763
> **
> A truly happy person is one
> who can enjoy the scenery on a detour
> **
> 
> Bring your gang together. Do your thing. Find your favourite Yahoo!
> Group.
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> 
> 
> Research Scholar
> Materials Thermodynamics Lab
> Department of Metallurgical and Materials Engineering
>

[Wien] lapw1 error

[Santhy Jaiker]

Dear Blaha,
I tried with RKmax=8.5.  In scf calcultion, after 17th iteration it stopped due 
to error.
I copied the from 14 to 17th iteration.  This  time additionaly it shows that 
atest:subscription out of range form 15th iteration.

in cycle 14ETEST: .4500   CTEST: .0008515
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 0
in cycle 15ETEST: .2950   CTEST: -.0006866
 LAPW0 END
atest: Subscript out of range.
atest: Subscript out of range.
atest: Subscript out of range.
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 0
in cycle 16ETEST: .1900   CTEST: -.0007273
 LAPW0 END
atest: Subscript out of range.
atest: Subscript out of range.
atest: Subscript out of range.
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 0
in cycle 17ETEST: .0250   CTEST: -.0007588
 LAPW0 END
atest: Subscript out of range.
atest: Subscript out of range.
atest: Subscript out of range.

>   stop error

In dayfile, the error is mentioned as " lapw1.def failed."
To locate the error, if you want any other file, let me know, i will send in 
next mail.

Thanks in advance.
Regards,
santhy jaiker



Santhy Jaiker  wrote: Thanks for the suggestion.   I 
will reduce RKmax.  
But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti

RKmax EnergyEFG001EFG002EFG003FGL002FGL002 
FGL003
7.0-27194.945453-2.38074-1.69842-0.229123.2486.496
4.363
7.5-27195.334269-2.27106-1.64080-0.224603.1116.223
3.118
8.0-27195.514622-2.21646-1.59369-0.203784.2928.584
1.721
8.5-27195.591384-2.24236 -1.62922-0.203315.12610.253
2.37
9.0-27195.62386  -2.26456 -1.63898-0.203965.52411.048   
 2.08
9.5-27195.63807  -2.26382 -1.638-0.203 5.706
11.41  2.195

k point=5000 is high.  i used it to avoid warning in total energy.  Now i will 
try RKmax=8.5

Regards,
santhy jaiker
Peter Blaha  wrote: Your attached output1 file 
is NOT complete !!
It crashed for the 223th k-point.

Decrease  RKmax.




Dear Marks,

Thanks for your reply.  I applied your suggestion.  If i run "x lapw1", without 
any error it gives case.output1 file.  For scf, it  gives error in lapw1.  i 
attached case.output1 
file in zip folder with this mail.  I am not able to locate the error in 
case.output1 file.  Any reply about this error will be helpful.

Thanks in advance.

Regards,
santhy jaiker



   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--
___
Wien mailing  list
Wien at zeus.theochem.tuwien.ac.at
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Research Scholar  Materials Thermodynamics Lab
  Department of Metallurgical and Materials Engineering
  Indian Institute of Technology Madras
  Chennai - 600 036
  India
  Tel: 91-044-22575763
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Research Scholar  Materials Thermodynamics Lab
  Department of Metallurgical and Materials Engineering
  Indian Institute of Technology Madras
  Chennai - 600 036
  India
  Tel: 91-044-22575763
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[Wien] lapw1 error

[Santhy Jaiker]

Thanks for the suggestion.   I will reduce RKmax.  
But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti

RKmax EnergyEFG001EFG002EFG003FGL002FGL002 
FGL003
7.0-27194.945453-2.38074-1.69842-0.229123.2486.496
4.363
7.5-27195.334269-2.27106-1.64080-0.224603.1116.223
3.118
8.0-27195.514622-2.21646-1.59369-0.203784.2928.584
1.721
8.5-27195.591384-2.24236-1.62922-0.203315.12610.253
2.37
9.0-27195.62386  -2.26456 -1.63898-0.203965.52411.048   
 2.08
9.5-27195.63807  -2.26382 -1.638-0.203 5.706
11.41  2.195

k point=5000 is high.  i used it to avoid warning in total energy.  Now i will 
try RKmax=8.5

Regards,
santhy jaiker
Peter Blaha  wrote: Your attached output1 file 
is NOT complete !!
It crashed for the 223th k-point.

Decrease RKmax.




Dear Marks,

Thanks for your reply.  I applied your suggestion.  If i run "x lapw1", without 
any error it gives case.output1 file.  For scf, it  gives error in lapw1.  i 
attached case.output1 
file in zip folder with this mail.  I am not able to locate the error in 
case.output1 file.  Any reply about this error will be helpful.

Thanks in advance.

Regards,
santhy jaiker



   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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Research Scholar  Materials Thermodynamics Lab
  Department of Metallurgical and Materials Engineering
  Indian Institute of Technology Madras
  Chennai - 600 036
  India
  Tel: 91-044-22575763
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[Wien] lapw1 error

[Peter Blaha]

Your attached output1 file is NOT complete !!
It crashed for the 223th k-point.

Decrease RKmax.




Dear Marks,

Thanks for your reply.  I applied your suggestion.  If i run "x lapw1", without 
any error it gives case.output1 file.  For scf, it  gives error in lapw1.  i 
attached case.output1 
file in zip folder with this mail.  I am not able to locate the error in 
case.output1 file.  Any reply about this error will be helpful.

Thanks in advance.

Regards,
santhy jaiker



   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] lapw1 error

[Santhy Jaiker]

Dear user,
SCF stops at lapw1 of the first or second cycle for larger jobs, but it always 
runs well for small jobs.  I am running a calculation for a unitcell having 12 
atoms.
Fe2Ti system space group=194 RMT=2.0 for Fe and Ti Gmax=14 RKmax=9 k.point=5000


1. I am using standalone workstation without quene.
2. Memory allocated for me is 2GB
3. Wien2k_08.2 version
4. no detailed information in the error file, just says" error in lapw1"
5. In dayfile, it mentions lapw1.def failed
.

I had gone through the mailing list.

1.  I checked the memory space allocation
It was already set to unlimted
2.  I tried with setting OMP-NUM-THREAD=1

Still i am facing the same problem.

Any suggestion will be appreciated

Thanks in advance

Regards,
santhy jaiker






Regards,
  Santhy Jaiker
   
  Research Scholar
  Materials Thermodynamics Lab
  Department of Metallurgical and Materials Engineering
  Indian Institute of Technology Madras
  Chennai - 600 036
  India
  Tel: 91-044-22575763
**
A truly happy person is one
who can enjoy the scenery on a detour
**


   
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[Wien] lapw1 error

[Laurence Marks]

You need to do some more investigation before anyone can help you.
1) Look at the relevant case.output1 file. Does it contain more
information as to what the error was? Where does it stop?
2) Look at the standard output. One way to do this is to run "x lapw1"
at the terminal and see what it says. (If you are running parallel you
may need to look at case.output1_1 and use x lapw1 -p .)

On Wed, Jul 16, 2008 at 7:08 AM, Santhy Jaiker  
wrote:
> Dear user,
> SCF stops at lapw1 of the first or second cycle for larger jobs, but it
> always
> runs well for small jobs.  I am running a calculation for a unitcell having
> 12 atoms.
> Fe2Ti system space group=194 RMT=2.0 for Fe and Ti Gmax=14 RKmax=9
> k.point=5000
>
> 
> 1. I am using standalone workstation without quene.
> 2. Memory allocated for me is 2GB
> 3. Wien2k_08.2 version
> 4. no detailed information in the error file, just says" error in lapw1"
> 5. In dayfile, it mentions lapw1.def failed
> .
>
> I had gone through the mailing list.
>
> 1.  I checked the memory space allocation
> It was already set to unlimted
> 2.  I tried with setting OMP-NUM-THREAD=1
>
> Still i am facing the same problem.
>
> Any suggestion will be appreciated
>
> Thanks in advance
>
> Regards,
> santhy
>  jaiker
>
>
>
>
>
> Regards,
> Santhy Jaiker
>
> Research Scholar
> Materials Thermodynamics Lab
> Department of Metallurgical and Materials Engineering
> Indian Institute of Technology Madras
> Chennai - 600 036
> India
> Tel: 91-044-22575763
> **
> A truly happy person is one
> who can enjoy the scenery on a detour
> **
>
> 
> From Chandigarh to Chennai - find friends all over India. Click here.
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED

[Wien] lapw1 error

[Santhy Jaiker]

Dear Wien2k users,
My calculation stopped because of lapw1 error.  When i checked the dayfile, i 
shows that lapw1.def failed.

I checked wien2k mailling list, about this kind of error.  Blaha answered that 

Make sure that you have set unlimited stackspace.
Make sure that you have set OMP_NUM_THREAD to one.

The stackspace is already set to unlimited.
I changed, OMP_NUM_THREAD to one.  
Still i am getting the same error.  I am not able to located 
the error. 

Any help is appreciated.

Regards,
santhy jaiker



   
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[Wien] lapw1 error

[samaneh javan]

Dear Friends,
 We  have compiled our  wien2k v7.03  by ifort 10 & MkL 9 . I had  no
problem while executing scf completely but now for band strructure I can not
run x lapw1 -band. The error that halts my  lapw1  can be seen as follows:


Cholesky INFO = 8163
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.


Would you please help me solving this problem? If I should give more
information tell me please.
Thanks in advance
Samaneh Javan
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[Wien] Lapw1 error

[Dima Vingurt]

Hello Wien2k User.
I have found solution to my problem. I installed mkl 9.0.
Thx for Peter Blaha for tip.

D.Vingurt
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[Wien] Lapw1 error

[Lyudmila Dobysheva]

> Dima Vingurt schrieb:
> > I am  installing Wien version 8 on a machine: Intel Core 2 Dou Proc with
> > Intel motherboard with
> > operating system openSuse 10.3 x86-64, Intel Fortran compiler
> > (ifort)10.1.008  and Intel math Kernel lib 10.0.1.014

> > I am finished compiling without errors, but when I started to run TiC
> > (example) I got following error:

I start using new P4Core 2 Quad Q6600 2.4 GHz last week.
Now it works with a rather compicated case without errors.
Operating system 
Linux version 2.6.22-14-generic (gcc version 4.1.3 20070929 (prerelease) 
(Ubuntu 4.1.2-16ubuntu2))
Intel Fortran compiler 10.1.008
Intel math Kernel lib 10.0.1.014
I used:
FOPT = -FR -w -mp1 -prec_div -pad -ipo -pc80 -DINTEL_VML -O3 -xT -threads
LDFLAGS = -L/opt/intel/fc/10.1.008/lib -Bstatic -lguide -lguide_stats -lsvml 
-Bdynamic -lpthread
R_LIBS = -L/opt/intel/mkl/10.0.1.014/lib/32 -Bstatic -lmkl_lapack -lmkl_ia32 
-lguide -Bdynamic -lpthread

And I have added to ld.so.conf (do not forget ldconfig under root)
# FORTRAN and mkl librarys
/opt/intel/fc/10.1.008/lib
/opt/intel/mkl/10.0.1.014/lib/32

I saw errors similar to  Dima Vingurt when forgot to switch on
export OMP_NUM_THREADS=1
The program lapw1 worked and calculated first k-point, then worked for some 
seconds with second k-point and stopped with some similar ciphers and 
"Aborted (core dumped)".
So, check it.

Best regards
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru
http://fti.udm.ru/ltt/personals/dobysh.htm
--

[Wien] Lapw1 error

[Peter Blaha]

It seems several people have problems with the new ifort 10.1 and/or mkl 
10.0 (I don't have these versions yet). There where previous reports on 
the mailing list. Please check.

There's also some chance that your problems are related to your C-compiler !


Dima Vingurt schrieb:
> Dear Wein2k Users:
> 
> I am  installing Wien version 8 on a machine: Intel Core 2 Dou Proc with 
> Intel motherboard with
> operating system openSuse 10.3 x86-64, Intel Fortran compiler 
> (ifort)10.1.008  and Intel math Kernel lib 10.0.1.014 .
> 
> I am finished compiling without errors, but when I started to run TiC 
> (example) I got following error:
> ---
> LAPW0 END
> 
> *** glibc detected *** /home/devil/WIEN2k_08/lapw1: double free or corruption 
> (!prev): 0x010a5ed0 ***
> 
> === Backtrace: =
> /lib64/libc.so.6[0x2ac91912e21d]
> /lib64/libc.so.6(cfree+0x76)[0x2ac91912ff76]
> /home/devil/WIEN2k_08/lapw1[0x9c5801]
> /home/devil/WIEN2k_08/lapw1[0x46eb82]
> /home/devil/WIEN2k_08/lapw1[0x418b79]
> 
> /home/devil/WIEN2k_08/lapw1[0x448441]
> /home/devil/WIEN2k_08/lapw1(realloc+0x1aa)[0x40c322]
> /lib64/libc.so.6(__libc_start_main+0xf4)[0x2ac9190ddb54]
> /home/devil/WIEN2k_08/lapw1(realloc+0xf1)[0x40c269]
> === Memory map: 
> 
> 0040-00abe000 r-xp  08:03 999719 
> /home/devil/WIEN2k_08/lapw1
> 00cbe000-00cbf000 r-xp 006be000 08:03 999719 
> /home/devil/WIEN2k_08/lapw1
> 00cbf000-00cdb000 rwxp 006bf000 08:03 999719 
> /home/devil/WIEN2k_08/lapw1
> 
> 00cdb000-01554000 rwxp 00cdb000 00:00 0  
> [heap]
> 4000-40001000 ---p 4000 00:00 0 
> 40001000-40011000 rwxp 40001000 00:00 0 
> 40011000-40012000 ---p 40011000 00:00 0 
> 40012000-4040a000 rwxp 40012000 00:00 0 
> 
> 2c00-2c321000 rwxp 2c00 00:00 0 
> 2c321000-2aaab000 ---p 2c321000 00:00 0 
> 2ac9188cd000-2ac9188e9000 r-xp  08:02 6033890
> /lib64/ld-2.6.1.so 
> 
> 2ac9188e9000-2ac9188ea000 rwxp 2ac9188e9000 00:00 0 
> 2ac918904000-2ac918a75000 rwxp 2ac918904000 00:00 0 
> 2ac918ae8000-2ac918aea000 rwxp 0001b000 08:02 6033890
> /lib64/ld-2.6.1.so 
> 
> 2ac918aea000-2ac918aff000 r-xp  08:02 6033923
> /lib64/libpthread-2.6.1.so 
> 2ac918aff000-2ac918cff000 ---p 00015000 08:02 6033923
> /lib64/libpthread-2.6.1.so 
> 
> 2ac918cff000-2ac918d01000 rwxp 00015000 08:02 6033923
> /lib64/libpthread-2.6.1.so 
> 2ac918d01000-2ac918d05000 rwxp 2ac918d01000 00:00 0 
> 2ac918d05000-2ac918d62000 r-xp  08:02 4435079
> /opt/intel/fce/10.1.008/lib/libguide.so
> 
> 2ac918d62000-2ac918e61000 ---p 0005d000 08:02 4435079
> /opt/intel/fce/10.1.008/lib/libguide.so
> 2ac918e61000-2ac918e66000 rwxp 0005c000 08:02 4435079
> /opt/intel/fce/10.1.008/lib/libguide.so
> 
> 2ac918e66000-2ac918e6c000 rwxp 2ac918e66000 00:00 0 
> 2ac918e6c000-2ac918ebe000 r-xp  08:02 6033905
> /lib64/libm-2.6.1.so 
> 2ac918ebe000-2ac9190bd000 ---p 00052000 08:02 6033905
> /lib64/libm-2.6.1.so 
> 
> 2ac9190bd000-2ac9190bf000 rwxp 00051000 08:02 6033905
> /lib64/libm-2.6.1.so 
> 2ac9190bf000-2ac9190c rwxp 2ac9190bf000 00:00 0 
> 2ac9190c-2ac9191fc000 r-xp  08:02 6033897
> /lib64/libc-2.6.1.so 
> 
> 2ac9191fc000-2ac9193fc000 ---p 0013c000 08:02 6033897
> /lib64/libc-2.6.1.so 
> 2ac9193fc000-2ac9193ff000 r-xp 0013c000 08:02 6033897
> /lib64/libc-2.6.1.so 
> 
> 2ac9193ff000-2ac919401000 rwxp 0013f000 08:02 6033897
> /lib64/libc-2.6.1.so 
> 2ac919401000-2ac919406000 rwxp 2ac919401000 00:00 0 
> 2ac919406000-2ac919413000 r-xp  08:02 6033975
> /lib64/libgcc_s.so.1
> 
> 2ac919413000-2ac919612000 ---p d000 08:02 6033975
> /lib64/libgcc_s.so.1
> 2ac919612000-2ac919614000 rwxp c000 08:02 6033975
> /lib64/libgcc_s.so.1
> 2ac919614000-2ac919616000 r-xp  08:02 6033903
> /lib64/libdl-2.6.1.so 
> 
> 2ac919616000-2ac919816000 ---p 2000 08:02 6033903
> /lib64/libdl-2.6.1.so 
> 2ac919816000-2ac919818000 rwxp 2000 08:02 6033903
> /lib64/libdl-2.6.1.so 
> 
> 2ac919818000-2ac91981a000 rwxp 2ac919818000 00:00 0 
> 7fff921b6000-7fff921dd000 rwxp 7fff921b6000 00:00 0  
> [stack]
> ff60-ff601000 r-xp 

[Wien] Lapw1 error

[Dima Vingurt]

Dear Wein2k Users:

I am  installing Wien version 8 on a machine: Intel Core 2 Dou Proc with
Intel motherboard with
operating system openSuse 10.3 x86-64, Intel Fortran compiler
(ifort)10.1.008  and Intel math Kernel lib 10.0.1.014.

I am finished compiling without errors, but when I started to run TiC
(example) I got following error:
---
LAPW0 END

*** glibc detected *** /home/devil/WIEN2k_08/lapw1: double free or
corruption (!prev): 0x010a5ed0 ***
=== Backtrace: =
/lib64/libc.so.6[0x2ac91912e21d]
/lib64/libc.so.6(cfree+0x76)[0x2ac91912ff76]
/home/devil/WIEN2k_08/lapw1[0x9c5801]
/home/devil/WIEN2k_08/lapw1[0x46eb82]
/home/devil/WIEN2k_08/lapw1[0x418b79]
/home/devil/WIEN2k_08/lapw1[0x448441]
/home/devil/WIEN2k_08/lapw1(realloc+0x1aa)[0x40c322]
/lib64/libc.so.6(__libc_start_main+0xf4)[0x2ac9190ddb54]
/home/devil/WIEN2k_08/lapw1(realloc+0xf1)[0x40c269]
=== Memory map: 
0040-00abe000 r-xp  08:03 999719
  /home/devil/WIEN2k_08/lapw1
00cbe000-00cbf000 r-xp 006be000 08:03 999719
  /home/devil/WIEN2k_08/lapw1
00cbf000-00cdb000 rwxp 006bf000 08:03 999719
  /home/devil/WIEN2k_08/lapw1
00cdb000-01554000 rwxp 00cdb000 00:00 0  [heap]
4000-40001000 ---p 4000 00:00 0
40001000-40011000 rwxp 40001000 00:00 0
40011000-40012000 ---p 40011000 00:00 0
40012000-4040a000 rwxp 40012000 00:00 0
2c00-2c321000 rwxp 2c00 00:00 0
2c321000-2aaab000 ---p 2c321000 00:00 0
2ac9188cd000-2ac9188e9000 r-xp  08:02 6033890
  /lib64/ld-2.6.1.so
2ac9188e9000-2ac9188ea000 rwxp 2ac9188e9000 00:00 0
2ac918904000-2ac918a75000 rwxp 2ac918904000 00:00 0
2ac918ae8000-2ac918aea000 rwxp 0001b000 08:02 6033890
  /lib64/ld-2.6.1.so
2ac918aea000-2ac918aff000 r-xp  08:02 6033923
  /lib64/libpthread-2.6.1.so
2ac918aff000-2ac918cff000 ---p 00015000 08:02 6033923
  /lib64/libpthread-2.6.1.so
2ac918cff000-2ac918d01000 rwxp 00015000 08:02 6033923
  /lib64/libpthread-2.6.1.so
2ac918d01000-2ac918d05000 rwxp 2ac918d01000 00:00 0
2ac918d05000-2ac918d62000 r-xp  08:02 4435079
  /opt/intel/fce/10.1.008/lib/libguide.so
2ac918d62000-2ac918e61000 ---p 0005d000 08:02 4435079
  /opt/intel/fce/10.1.008/lib/libguide.so
2ac918e61000-2ac918e66000 rwxp 0005c000 08:02 4435079
  /opt/intel/fce/10.1.008/lib/libguide.so
2ac918e66000-2ac918e6c000 rwxp 2ac918e66000 00:00 0
2ac918e6c000-2ac918ebe000 r-xp  08:02 6033905
  /lib64/libm-2.6.1.so
2ac918ebe000-2ac9190bd000 ---p 00052000 08:02 6033905
  /lib64/libm-2.6.1.so
2ac9190bd000-2ac9190bf000 rwxp 00051000 08:02 6033905
  /lib64/libm-2.6.1.so
2ac9190bf000-2ac9190c rwxp 2ac9190bf000 00:00 0
2ac9190c-2ac9191fc000 r-xp  08:02 6033897
  /lib64/libc-2.6.1.so
2ac9191fc000-2ac9193fc000 ---p 0013c000 08:02 6033897
  /lib64/libc-2.6.1.so
2ac9193fc000-2ac9193ff000 r-xp 0013c000 08:02 6033897
  /lib64/libc-2.6.1.so
2ac9193ff000-2ac919401000 rwxp 0013f000 08:02 6033897
  /lib64/libc-2.6.1.so
2ac919401000-2ac919406000 rwxp 2ac919401000 00:00 0
2ac919406000-2ac919413000 r-xp  08:02 6033975
  /lib64/libgcc_s.so.1
2ac919413000-2ac919612000 ---p d000 08:02 6033975
  /lib64/libgcc_s.so.1
2ac919612000-2ac919614000 rwxp c000 08:02 6033975
  /lib64/libgcc_s.so.1
2ac919614000-2ac919616000 r-xp  08:02 6033903
  /lib64/libdl-2.6.1.so
2ac919616000-2ac919816000 ---p 2000 08:02 6033903
  /lib64/libdl-2.6.1.so
2ac919816000-2ac919818000 rwxp 2000 08:02 6033903
  /lib64/libdl-2.6.1.so
2ac919818000-2ac91981a000 rwxp 2ac919818000 00:00 0
7fff921b6000-7fff921dd000 rwxp 7fff921b6000 00:00 0  [stack]
ff60-ff601000 r-xp  00:00 0  [vdso]

>   stop error
--


any suggestions?

D.Vingurt
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