Re: [Pw_forum] Error in routine read_namelists (5010):

2016-05-23 Thread Paolo Giannozzi 
Anybody with system privileges can create a user-writable "/scratch"
directory if so desired. The code will anyway complain that "/scratch" if
not writable if it is not.


Paolo

On Mon, May 23, 2016 at 3:54 PM, Yue-Wen Fang  wrote:

> Dr. Stefano, yes, I agree with you on the point of tmp_dir. There is no
> tag for this.
>
> However, I don't think the outdir "must" be right, generally in the linux
> system, we don't have /scratch/ and most of the users cannot write data in
> root directory "/". I think what he really need is "./scratch" but not
> "/scratch/".
>
> Hence, Korichi, please check both of these in your case.
>
> 2016-05-23 10:59 GMT+09:00 stefano de gironcoli :
>
>> outdir is fine
>> there isn't such a thing as tmp_dir tho.
>> stefano
>>
>>
>>
>> On 23/05/2016 03:12, Yue-Wen Fang wrote:
>>
>> Hi, Korichi
>>
>> I think outdir='/scratch/' could be wrong, are your sure it is not
>> "~/scratch" or some other directory?
>>
>> In addtion, please include your affiliation next time when you post new
>> thread.
>>
>> Bests
>> Fang
>>
>>
>> 2016-05-23 5:30 GMT+09:00 Korichi Khadija :
>>
>>> hello
>>>
>>> I am new to Quantum Espresso and when I run pw.x  of the scrpit below ,
>>>
>>> &control
>>> calculation='scf'
>>> restart_mode='from_scratch',
>>> pseudo_dir='/home/Julnar/software/espresso-4.3.2/pseudo',
>>> outdir='/scratch/'
>>> prefix='lead'
>>> tmp_dir='/home/Julnar/software/espresso-4.3.2/S3DE/iotk/tmp'
>>>
>>>  /
>>>  &system
>>> ibrav = 6,
>>> celldm(1) = 7.5416,
>>> celldm(3) = 0.98655,
>>> nat= 5,
>>> ntyp= 3,
>>> nspin = 2,
>>> starting_magnetization(2)=1.0,
>>> ecutwfc = 37.0,
>>> ecutrho = 370.0
>>> occupations='smearing',
>>> smearing='methfessel-paxton',
>>> degauss=0.01
>>>  /
>>>  &electrons
>>> conv_thr = 1.0e-8
>>> mixing_beta = 0.1
>>>  /
>>> ATOMIC_SPECIES
>>>  Sr  87.62 Sr.pw91-nsp-van.UPF
>>>  Ru 101.10 Ru.pw91-n-van.UPF
>>>   O  16.00 O.pw91-van_ak.UPF
>>> ATOMIC_POSITIONS
>>> Sr  0   0   0
>>> O   0.5 0.5 0
>>> Ru  0.5 0.5 0.494
>>> O   0.5 0   0.494
>>> O   0   0.5 0.494
>>> K_POINTS (automatic)
>>>  10 10 10 1 1 1
>>>
>>>
>>>
>>> ***
>>>
>>>  I am getting the following error:
>>>
>>>
>>>  This program is part of the open-source Quantum ESPRESSO suite
>>>  for quantum simulation of materials; please cite
>>>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>>   URL http://www.quantum-espresso.org";,
>>>  in publications or presentations arising from this work. More
>>> details at
>>>  http://www.quantum-espresso.org/quote
>>>
>>>  Parallel version (MPI), running on 1 processors
>>>  Waiting for input...
>>>  Reading input from standard input
>>>
>>>
>>>  
>>> %%
>>>  Error in routine  read_namelists (5010):
>>>   reading namelist control
>>>
>>>  
>>> 
>>>
>>> Please may someone shed some light on to why this is the case, and if there 
>>> is anything wrong with my input. ?
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> 
>>
>> Yue-Wen FANG, PhD student
>> East China Normal University , China
>> Japan Fine Ceramics Center, Japan
>>
>>
>>
>>
>>
>> ___
>> Pw_forum mailing 
>> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> 
> Yue-Wen FANG, PhD student
> East China Normal University , China
> Japan Fine Ceramics Center, Japan
>
>
>
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] Error in routine read_namelists (5010):

2016-05-23 Thread Yue-Wen Fang 
Dr. Stefano, yes, I agree with you on the point of tmp_dir. There is no tag
for this.

However, I don't think the outdir "must" be right, generally in the linux
system, we don't have /scratch/ and most of the users cannot write data in
root directory "/". I think what he really need is "./scratch" but not
"/scratch/".

Hence, Korichi, please check both of these in your case.

2016-05-23 10:59 GMT+09:00 stefano de gironcoli :

> outdir is fine
> there isn't such a thing as tmp_dir tho.
> stefano
>
>
>
> On 23/05/2016 03:12, Yue-Wen Fang wrote:
>
> Hi, Korichi
>
> I think outdir='/scratch/' could be wrong, are your sure it is not
> "~/scratch" or some other directory?
>
> In addtion, please include your affiliation next time when you post new
> thread.
>
> Bests
> Fang
>
>
> 2016-05-23 5:30 GMT+09:00 Korichi Khadija :
>
>> hello
>>
>> I am new to Quantum Espresso and when I run pw.x  of the scrpit below ,
>>
>> &control
>> calculation='scf'
>> restart_mode='from_scratch',
>> pseudo_dir='/home/Julnar/software/espresso-4.3.2/pseudo',
>> outdir='/scratch/'
>> prefix='lead'
>> tmp_dir='/home/Julnar/software/espresso-4.3.2/S3DE/iotk/tmp'
>>
>>  /
>>  &system
>> ibrav = 6,
>> celldm(1) = 7.5416,
>> celldm(3) = 0.98655,
>> nat= 5,
>> ntyp= 3,
>> nspin = 2,
>> starting_magnetization(2)=1.0,
>> ecutwfc = 37.0,
>> ecutrho = 370.0
>> occupations='smearing',
>> smearing='methfessel-paxton',
>> degauss=0.01
>>  /
>>  &electrons
>> conv_thr = 1.0e-8
>> mixing_beta = 0.1
>>  /
>> ATOMIC_SPECIES
>>  Sr  87.62 Sr.pw91-nsp-van.UPF
>>  Ru 101.10 Ru.pw91-n-van.UPF
>>   O  16.00 O.pw91-van_ak.UPF
>> ATOMIC_POSITIONS
>> Sr   0   0   0
>> O0.5 0.5 0
>> Ru   0.5 0.5 0.494
>> O0.5 0   0.494
>> O0   0.5 0.494
>> K_POINTS (automatic)
>>  10 10 10 1 1 1
>>
>>
>>
>> ***
>>
>>  I am getting the following error:
>>
>>
>>  This program is part of the open-source Quantum ESPRESSO suite
>>  for quantum simulation of materials; please cite
>>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>   URL http://www.quantum-espresso.org";,
>>  in publications or presentations arising from this work. More
>> details at
>>  http://www.quantum-espresso.org/quote
>>
>>  Parallel version (MPI), running on 1 processors
>>  Waiting for input...
>>  Reading input from standard input
>>
>>
>>  
>> %%
>>  Error in routine  read_namelists (5010):
>>   reading namelist control
>>
>>  
>>
>> Please may someone shed some light on to why this is the case, and if there 
>> is anything wrong with my input. ?
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> 
>
> Yue-Wen FANG, PhD student
> East China Normal University , China
> Japan Fine Ceramics Center, Japan
>
>
>
>
>
> ___
> Pw_forum mailing 
> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Yue-Wen FANG, PhD student
East China Normal University , China
Japan Fine Ceramics Center, Japan
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Re: [Pw_forum] Error in routine read_namelists (5010):

2016-05-22 Thread stefano de gironcoli 

outdir is fine
there isn't such a thing as tmp_dir tho.
stefano


On 23/05/2016 03:12, Yue-Wen Fang wrote:

Hi, Korichi

I think outdir='/scratch/' could be wrong, are your sure it is not 
"~/scratch" or some other directory?


In addtion, please include your affiliation next time when you post 
new thread.


Bests
Fang


2016-05-23 5:30 GMT+09:00 Korichi Khadija >:


hello

I am new to Quantum Espresso andwhen I run pw.x of the scrpit below ,

&control calculation='scf' restart_mode='from_scratch',
pseudo_dir='/home/Julnar/software/espresso-4.3.2/pseudo',
outdir='/scratch/' prefix='lead'
tmp_dir='/home/Julnar/software/espresso-4.3.2/S3DE/iotk/tmp' /
&system ibrav = 6, celldm(1) = 7.5416, celldm(3) = 0.98655, nat=
5, ntyp= 3, nspin = 2, starting_magnetization(2)=1.0, ecutwfc =
37.0, ecutrho = 370.0 occupations='smearing',
smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr =
1.0e-8 mixing_beta = 0.1 / ATOMIC_SPECIES Sr 87.62
Sr.pw91-nsp-van.UPF Ru 101.10 Ru.pw91-n-van.UPF O 16.00
O.pw91-van_ak.UPF ATOMIC_POSITIONS Sr 0 0 0 O 0.5 0.5 0 Ru 0.5 0.5
0.494 O 0.5 0 0.494 O 0 0.5 0.494 K_POINTS (automatic) 10 10 10 1 1 1



***

I am getting the following error:


 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
(2009);
  URL http://www.quantum-espresso.org";,
 in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on 1 processors
 Waiting for input...
 Reading input from standard input

 
%%
 Error in routine  read_namelists (5010):
  reading namelist control
 



Please may someone shed some light on to why this is the case, and if there 
is anything wrong with my input. ?


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--
 


Yue-Wen FANG, PhD student
East China Normal University , China
Japan Fine Ceramics Center, Japan





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Re: [Pw_forum] Error in routine read_namelists (5010):

2016-05-22 Thread Yue-Wen Fang 
Hi, Korichi

I think outdir='/scratch/' could be wrong, are your sure it is not
"~/scratch" or some other directory?

In addtion, please include your affiliation next time when you post new
thread.

Bests
Fang


2016-05-23 5:30 GMT+09:00 Korichi Khadija :

> hello
>
> I am new to Quantum Espresso and when I run pw.x  of the scrpit below ,
>
>
> &control
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir='/home/Julnar/software/espresso-4.3.2/pseudo',
> outdir='/scratch/'
> prefix='lead'
> tmp_dir='/home/Julnar/software/espresso-4.3.2/S3DE/iotk/tmp'
>
>  /
>  &system
> ibrav = 6,
> celldm(1) = 7.5416,
> celldm(3) = 0.98655,
> nat= 5,
> ntyp= 3,
> nspin = 2,
> starting_magnetization(2)=1.0,
> ecutwfc = 37.0,
> ecutrho = 370.0
> occupations='smearing',
> smearing='methfessel-paxton',
> degauss=0.01
>  /
>  &electrons
> conv_thr = 1.0e-8
> mixing_beta = 0.1
>  /
> ATOMIC_SPECIES
>  Sr  87.62 Sr.pw91-nsp-van.UPF
>  Ru 101.10 Ru.pw91-n-van.UPF
>   O  16.00 O.pw91-van_ak.UPF
> ATOMIC_POSITIONS
> Sr0   0   0
> O 0.5 0.5 0
> Ru0.5 0.5 0.494
> O 0.5 0   0.494
> O 0   0.5 0.494
> K_POINTS (automatic)
>  10 10 10 1 1 1
>
>
>
> ***
>
>  I am getting the following error:
>
>
>
>
>  This program is part of the open-source Quantum ESPRESSO suite
>  for quantum simulation of materials; please cite
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>   URL http://www.quantum-espresso.org";,
>  in publications or presentations arising from this work. More details
> at
>  http://www.quantum-espresso.org/quote
>
>  Parallel version (MPI), running on 1 processors
>  Waiting for input...
>  Reading input from standard input
>
>
>  
> %%
>  Error in routine  read_namelists (5010):
>   reading namelist control
>
>  
>
>
>
> Please may someone shed some light on to why this is the case, and if there 
> is anything wrong with my input. ?
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Yue-Wen FANG, PhD student
East China Normal University , China
Japan Fine Ceramics Center, Japan
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Re: [Pw_forum] Error in routine read_namelists (5010):

2016-05-22 Thread Pascal Boulet 
Hello,

«  reading namelist control » means there is a wrong (not existing,…) or 
misspelled keyword in the CONTROL namelist. Check carefully your input against 
the website manual, and you will find your mistake…

Best regards
Pascal


Le 22 mai 2016 à 22:30, Korichi Khadija  a écrit :

> hello 
> I am new to Quantum Espresso and when I run pw.x  of the scrpit below ,
> 
> &control
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir='/home/Julnar/software/espresso-4.3.2/pseudo',
> outdir='/scratch/'
> prefix='lead'
> tmp_dir='/home/Julnar/software/espresso-4.3.2/S3DE/iotk/tmp'
> 
>  /
>  &system
> ibrav = 6,
> celldm(1) = 7.5416,
> celldm(3) = 0.98655,
> nat= 5,
> ntyp= 3,
> nspin = 2,
> starting_magnetization(2)=1.0,
> ecutwfc = 37.0,
> ecutrho = 370.0
> occupations='smearing',
> smearing='methfessel-paxton',
> degauss=0.01
>  /
>  &electrons
> conv_thr = 1.0e-8
> mixing_beta = 0.1
>  /
> ATOMIC_SPECIES
>  Sr  87.62 Sr.pw91-nsp-van.UPF
>  Ru 101.10 Ru.pw91-n-van.UPF
>   O  16.00 O.pw91-van_ak.UPF
> ATOMIC_POSITIONS
> Sr0   0   0
> O 0.5 0.5 0
> Ru0.5 0.5 0.494
> O 0.5 0   0.494
> O 0   0.5 0.494
> K_POINTS (automatic)
>  10 10 10 1 1 1
> 
> ***
> 
>  I am getting the following error:
> 
> 
> 
>  This program is part of the open-source Quantum ESPRESSO suite
>  for quantum simulation of materials; please cite
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>   URL http://www.quantum-espresso.org";, 
>  in publications or presentations arising from this work. More details at
>  http://www.quantum-espresso.org/quote
> 
>  Parallel version (MPI), running on 1 processors
>  Waiting for input...
>  Reading input from standard input
> 
>  
> %%
>  Error in routine  read_namelists (5010):
>   reading namelist control
>  
> 
> 
> 
> Please may someone shed some light on to why this is the case, and if there 
> is anything wrong with my input. ?
> ___
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
nécessaire.

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