Re: [Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

2020-03-07 Thread Gavin Abo 

In case.in1(c), the lapw1 program expects to read a line similar to:

K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / nband

With regards to the "Invalid k-point file on unit   0" error below, the 
important part is:


K-VECTORS FROM UNIT:4

The "K-VECTORS FROM UNIT:" must be there with no handmade changes to 
it.  For example, a space cannot be put in front of it:


(space)K-VECTORS FROM UNIT:

In the above where the "4" is, there must be a value greater than 1 but 
less than 100.  It must also read that line and not a blank line.


For example, if the ndiff value and number ENERGY PARAMETER lines does 
not match, it can lead to that error as seen in the post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16452.html

If that doesn't help solve the problem, you probably need send the 
entire case.in1(c) file as an attachment (or a link to the file if it is 
too big for the mailing list, e.g., Google Drive).


On 3/7/2020 3:30 AM, pboulet wrote:

Dear all,

I am performing SCF calculations on rather big compounds and for two 
of them, containing 27 and 52 inequivalent atoms, I have the following 
error message in the lapw1.error files:

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

I am using Wien2k 18.1.

I have set few k-points for these calculations: 25 (div:  10 10  1) 
and 10 (div:   8  8  1), respectively. The cells are tetragonal, with 
very large c compared with a and b (ratios of about 6 and 20).


I have set HDLOs, as suggested during the init_lapw process. Here are 
my settings in case.in1c (last line):
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 0    0.30     0. CONT 1
 0   -6.12     0.0001 STOP 1
 1    0.30     0. CONT 1
 1   -3.79     0.0001 STOP 1
 2    0.30     0.0005 CONT 1
 2   -1.20     0.0005 STOP 2

I have also set a broadening of the electrons, as the compounds should 
be semi-metals: TEMPS 0.010, in case.in2c.


Note that, I have set these features for other, similar  compounds, 
and got no problem, so I guess these are not the issue.


Of course, the jobs are running in parallel (MPI): 6 and 8 nodes for 
the smallest and biggest compound, respectively. Each node is composed 
of 24 CPUs.


The k-points are distributed this way:
- smallest compound: 5 k-pts on 1 node and 4 k-pts on 5 nodes
- biggest compound: 2k-pts on 2 nodes and 1 k-pts on 6 nodes
So clearly, there are CPUS with 0 k-pts.

Here is a piece of one of the log files I get from the queuing (SLURM) 
system:

LAPW0 END
[1]    Done                          srun -K1 
/scratch/cnt0022/pmc6881/paboulet/wien2k/.18.1/lapw0_mpi lapw0.def >> 
.time00
mv: impossible to evaluate « Mn7Si12.vector_1 »: No file or directory 
of this type
mv: impossible to evaluate « Mn7Si12.vector_2 »: No file or directory 
of this type
mv: impossible to evaluate « Mn7Si12.vector_3 »: No file or directory 
of this type
mv: impossible to evaluate « Mn7Si12.vector_4 »: No file or directory 
of this type
mv: impossible to evaluate « Mn7Si12.vector_5 »: No file or directory 
of this type
mv: impossible to evaluate « Mn7Si12.vector_6 »:No file or directory 
of this type


These files exist, but there are, as expected, empty.

What could be the problem?

Thank you for your help and time,
Best regards,
Pascal


Pascal Boulet
—
/Professor in computational materials - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 
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Re: [Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

2020-03-07 Thread Lyudmila Dobysheva 

07.03.2020 15:22, Lyudmila Dobysheva wrote:


So, look at the file in5, send it whole, send also the machines file.


in1, of course. Sorry.

--
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] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

2020-03-07 Thread Lyudmila Dobysheva 

07.03.2020 14:30, pboulet пишет:
I have the following 
error message in the lapw1.error files:

'INILPW' - Invalid k-point file on unit   0
I have set few k-points for these calculations: 25 (div:  10 10  1) and 
10 (div:   8  8  1), respectively. The cells are tetragonal, with very 
large c compared with a and b (ratios of about 6 and 20).

...case.in1c (last line):
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

  0    0.30     0. CONT 1
  0   -6.12     0.0001 STOP 1
  1    0.30     0. CONT 1
  1   -3.79     0.0001 STOP 1
  2    0.30     0.0005 CONT 1
  2   -1.20     0.0005 STOP 2


I see from inilpw program that this diagnostic (Invalid k-point file on 
unit) appears when ITAPE.lt.1

ITAPE is read here:
!  READ (5,5090,err=71) ITAPE,e1n,e2n
  read(5,'(a)')line
  nemax_it=
  read(line(21:),*,IOSTAT=ios) ITAPE,e1n,e2n,nemax_it

This line should be the last line in case.in1 (unit 5) which you did not 
show, it should look like (or similar)

K-VECTORS FROM UNIT:4  -13.0   0.3  618   emin / de

So, look at the file in5, send it whole, send also the machines file.

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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[Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

2020-03-07 Thread pboulet 
Dear all,

I am performing SCF calculations on rather big compounds and for two of them, 
containing 27 and 52 inequivalent atoms, I have the following error message in 
the lapw1.error files:
'INILPW' - Invalid k-point file on unit   0

I am using Wien2k 18.1.

I have set few k-points for these calculations: 25 (div:  10 10  1) and 10 
(div:   8  8  1), respectively. The cells are tetragonal, with very large c 
compared with a and b (ratios of about 6 and 20).

I have set HDLOs, as suggested during the init_lapw process. Here are my 
settings in case.in1c (last line):
  0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 0   -6.12 0.0001 STOP 1
 10.30 0. CONT 1
 1   -3.79 0.0001 STOP 1
 20.30 0.0005 CONT 1
 2   -1.20 0.0005 STOP 2

I have also set a broadening of the electrons, as the compounds should be 
semi-metals: TEMPS 0.010, in case.in2c.

Note that, I have set these features for other, similar  compounds, and got no 
problem, so I guess these are not the issue.

Of course, the jobs are running in parallel (MPI): 6 and 8 nodes for the 
smallest and biggest compound, respectively. Each node is composed of 24 CPUs.

The k-points are distributed this way:
- smallest compound: 5 k-pts on 1 node and 4 k-pts on 5 nodes
- biggest compound: 2k-pts on 2 nodes and 1 k-pts on 6 nodes
So clearly, there are CPUS with 0 k-pts. 

Here is a piece of one of the log files I get from the queuing (SLURM) system:
LAPW0 END
[1]Done  srun -K1 
/scratch/cnt0022/pmc6881/paboulet/wien2k/.18.1/lapw0_mpi lapw0.def >> .time00
mv: impossible to evaluate « Mn7Si12.vector_1 »: No file or directory of this 
type
mv: impossible to evaluate « Mn7Si12.vector_2 »: No file or directory of this 
type
mv: impossible to evaluate « Mn7Si12.vector_3 »: No file or directory of this 
type
mv: impossible to evaluate « Mn7Si12.vector_4 »: No file or directory of this 
type
mv: impossible to evaluate « Mn7Si12.vector_5 »: No file or directory of this 
type
mv: impossible to evaluate « Mn7Si12.vector_6 »:No file or directory of this 
type

These files exist, but there are, as expected, empty.

What could be the problem?

Thank you for your help and time,
Best regards,
Pascal


Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 










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Re: [Wien] compilation and run problems for 19.1

2020-03-07 Thread Gavin Abo 

Most likely due to a WIEN2k 19.1 bug.  Did you apply the fix for that?

Refer to x_lapw.patch in the README at: 
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1


On 3/7/2020 1:20 AM, Rania Afif wrote:

Dear Prof Blaha,
I am running wien version 19.1 on linux mint19.

I start with TiC example.

after I runc SCF, the program give this error :

stop error

STOP LAPW2 - Error. Check file lapw2.error
STOP  LAPW1 END
STOP  LAPW0 END
hup: Command not found.
when I check lapw2.error :

'LAPW2' - can't open unit: 15
 'LAPW2' -        filename: test5.tmp
 'LAPW2' -          status: scratch      form: unformatted

Sincerely yours,
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[Wien] compilation and run problems for 19.1

2020-03-07 Thread Rania Afif 
Dear Prof Blaha,

I am running wien version 19.1 on linux mint19.

I start with TiC example.

after I runc SCF, the program give this error :

stop error

STOP LAPW2 - Error. Check file lapw2.error
STOP  LAPW1 END
STOP  LAPW0 END
hup: Command not found.

when I check lapw2.error :

'LAPW2' - can't open unit: 15

 'LAPW2' -filename: test5.tmp

 'LAPW2' -  status: scratch  form: unformatted



Sincerely yours,
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