Re: [QE-users] (no subject)

[Giovanni Cantele]

Dear Nirmal,

there can be several reasons why you find such a (possibly strange) behaviour. 
I give you two possible reasons, that I can easily explain.
One is that one of the two calculations (or both) is (are) wrong, but this 
point might be better assessed if you provide the inputs of both calculation. 
The second is that the two calculations are NOT carried out within the same 
framework. The point is that in plane-waves calculations the total energy is 
meaningless. It is enough that you change pseudopotentials, and the total 
energy might change by many Ry! Again, the inputs could be helpful in 
understanding if this is the case.
Much better, to compare two different calculations, are the energy differences. 
For example, in you MD simulation, you could have an initial and a final 
geometry, and you can compute the energy difference between the two.
You could then input both geometries in a scf calculation, and compute again 
their energy difference.
The two differences, should at least look similar, otherwise you can conclude 
that something wrong is affecting your results.

Giovanni

> On 23 Feb 2022, at 15:55, Nirmal Barman  wrote:
> 
> Dear Quantum Espresso Users and Developers,
> I have calculated scf energy for a graphene sheet and obtained the value 
> -205.39676576 Ry. But this scf energy is not matching or close to the energy 
> obtained at different steps of MD simulation. There is a significant 
> deviation in magnitude as well as energy is positive in case of MD 
> simulation. Could you please tell me the reason? Ideally this scf energy 
> should mimic the MD simulated result.
> 
> Thanking you
> Best regards 
> Nirmal
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Re: [QE-users] (no subject)

[Giuseppe Mattioli]

Dear Mayank Dotiyal
AFAIK epsilon.x works only with norm-conserving pseudopotentials.
HTH
Giuseppe

Quoting Mayank Dotiyal :


Dear QE users,

I am a new user of QE and I have been trying to calculate the dielectric
function of Silicon using the *epsilon.x. *I am using PAW type
pseudopotential and PBE functional.
I ran an SCF and an NSCF calculation with nosym =.true., and noinv =.true.,
and then using the outdirectory of NSCF calculation, I tried running the
epsilon.x, but I am getting an error (listed below).

The *input file *for epsilon.x is:

outdir = './scratch'
prefix = 'Si'
calculation = 'eps'
/
_grid
smeartype = 'gauss'
intersmear = 0.136d0
intrasmear = 0.0d0
wmax = 15.0d0
wmin = 0.0d0
nw = 600
shift = 0.0d0
/

But I am getting the following error after running the epsilon.x:

*Error:*
%%%
 Error in routine grid_build (1):
 USPP are not implemented
 %%%

I would be grateful to you if you could help me understand and solve this
issue.

Best regards,
Mayank Dotiyal
PhD Research Scholar
Materials engineering
IIT Gandhinagar
--
*Regards,*
*MD*




GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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Re: [QE-users] (no subject) (Yang Liu)

[liuyang]

Dear Peshal Karki


I've run into similar situation when I did nscf calculation weeks ago. I also 
tried to play with ecutwfc, ecutrho etc, but made no differences. I see 
somewhere that diago_david_ndim in ELECTRONS card determines how many planes to 
use in diagonalization of the central equation system. Default value is 2. Then 
I tried to increase it to 4, 6, 8... and I found that warning getting less and 
less. With diago_david_ndim 12, all warnings disappeared. I thought the warning 
may be due to some numeric issues during the solution processes.  You can try 
it.


Regards


Yang Liu___
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Re: [QE-users] (no subject)

[Baer, Bradly]

Malathe,

I usually use vc-relax, so I dont know if it is the same in the relaxation 
calculation you are using, but the last step of vc-relax is a scf calculation 
with the relaxed structure.  I just checked an old output file and you can 
check for this line in your relax output:

End of BFGS Geometry Optimization

 Final enthalpy =-395.6714252266 Ry
[...]

 A final scf calculation at the relaxed structure.
 The G-vectors are recalculated for the final unit cell
 Results may differ from those at the preceding step.

[...]

!total energy  =-395.66904355 Ry

The energies are slightly different.  If you are not satisfied with this energy 
you could of course perform a scf calculation on the relaxed structure and 
check that the energy is the same.

Good luck,
Brad

Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University



From: users  on behalf of Malathe 
Khalil 
Sent: Sunday, May 17, 2020 11:43 AM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] (no subject)

Dear Fabrizio
I want to calculate the adsorption energy of a molecule on a surface.
So I need the total energy of the clean slab.
Can I just take the total energy from relax calculations output or I have to 
run scf ?

Thanks
Malathe

On Sun, 17 May 2020, 6:04 pm Fabrizio Cossu, 
mailto:fabrizio.co...@apctp.org>> wrote:


On Sun, 17 May 2020 at 22:19, Malathe Khalil 
mailto:malathe.ze...@gmail.com>> wrote:
Dear QE users
What is the difference between the total energy generated by relax calculations 
and scf calculations?
A structural relaxation is a scf calculation. Perhaps you mean a fixed point 
scf calculation, i.e. without updating the positions.

When I do relax calculations do I need to do scf calculations also?
It depends on what you want to do. Do you want to compute some quantity 
self-consistently? AFAIK, some calculations require a different parameter set 
WRT the relaxation.

Thanks
Malathe

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Re: [QE-users] (no subject)

[Malathe Khalil]

Dear Fabrizio
I want to calculate the adsorption energy of a molecule on a surface.
So I need the total energy of the clean slab.
Can I just take the total energy from relax calculations output or I have
to run scf ?

Thanks
Malathe

On Sun, 17 May 2020, 6:04 pm Fabrizio Cossu, 
wrote:

>
>
> On Sun, 17 May 2020 at 22:19, Malathe Khalil 
> wrote:
>
>> Dear QE users
>> What is the difference between the total energy generated by relax
>> calculations and scf calculations?
>>
> A structural relaxation is a scf calculation. Perhaps you mean a fixed
> point scf calculation, i.e. without updating the positions.
>
>>
>> When I do relax calculations do I need to do scf calculations also?
>>
> It depends on what you want to do. Do you want to compute some quantity
> self-consistently? AFAIK, some calculations require a different parameter
> set WRT the relaxation.
>
>>
>> Thanks
>> Malathe
>>
>> ___
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>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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Re: [QE-users] (no subject)

[Fabrizio Cossu]

On Sun, 17 May 2020 at 22:19, Malathe Khalil 
wrote:

> Dear QE users
> What is the difference between the total energy generated by relax
> calculations and scf calculations?
>
A structural relaxation is a scf calculation. Perhaps you mean a fixed
point scf calculation, i.e. without updating the positions.

>
> When I do relax calculations do I need to do scf calculations also?
>
It depends on what you want to do. Do you want to compute some quantity
self-consistently? AFAIK, some calculations require a different parameter
set WRT the relaxation.

>
> Thanks
> Malathe
>
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Re: [QE-users] (no subject)

[Fabrizio Cossu]

Dear Malathe,
isn't CoP orthorhombic? In that case, I'd use ibrav=8, specify celldm(1-3)
then place the atoms as
Co 0 0 0
P .5 .5 .5


On Sun, 10 May 2020 at 23:42, Malathe Khalil 
wrote:

> Greetings
> I am trying to optimize CoP (B31) orthorhombic unit cell with the
> following specifications :
> https://materialsproject.org/materials/mp-22270/
> Hermann Mauguin Pnma [62]
> Point Group
> mmm
> Hall
> -P 2ac 2n
> I checked this link but I didn't find the suitable ibrav option
> https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm199
> Ibrav =0 broke the symmetry of the lattice
>
> Please advise
>
> Thanks
> Malathe
> MSc in Materials science and engineering
> Khalifa University
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Re: [QE-users] (no subject)

[Paolo Giannozzi]

For versions previous to 6.5: run the appropriate executable
generate_*_kernel_table.x, move the file it produces where pseudopotentials
are
For version 6.5, there is no need to do anything

Paolo

On Thu, Jan 16, 2020 at 2:54 AM 角野 樹 
wrote:

> Can you tell me the steps to create the interaction kernel file needed to
> apply vdW-DF?
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] (no subject)

[Paolo Giannozzi]

On Mon, Apr 8, 2019 at 9:40 AM as gj  wrote:

>
> So i have a question : GWL treats only gamma point
>

yes

or it could done calculation for various kpoints ?
>

no, without major work on the code

Paolo
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Re: [QE-users] (no subject)

[Pietro Davide Delugas]

Dear Yasmin

in the output there are these lines

DEPRECATED: no units specified in ATOMIC_POSITIONS card

and
Warning: card K_POINTS(AUTOMATIC) ignored
Warning: card  12 12 12 0 0 0 ignored

which seem to be unrelated to your input
could you check please. It would be also useful to have a look to the 
output of the scf calculation to understand what happened.

Pietro

On 03/19/2019 10:50 AM, yasmin kani wrote:
when i am running band structure for InSb. i have error "error opening 
xml data file". i attached my input and output file



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Re: [QE-users] (no subject)

[Paolo Giannozzi]

Try to run the code interactively, or on a single processor: this should
tell you something more on why the code crashes. Also try a smaller number
of k-points. Note that by default all Kohn-Sham orbitals are stored in
memory.

Paolo

On Mon, Feb 25, 2019 at 1:31 AM Bharat Thapa  wrote:

> Dear developers,
>
> I am running a scf calculation to test the cutoff convergence with respect
> to the total energy. My plan is then to test k points and lattice constant
> convergence test and then doing vc-relax. The system is Hf7O8N4. However,
> surprising, it stops after printing:
>
> k(  763) = (   0.4375000  -0.4375000  -0.3125000), wk =
> 0.0026042
> k(  764) = (  -0.4375000   0.000  -0.4375000), wk =   0.0026042
> k(  765) = (   0.4375000  -0.000  -0.4375000), wk =   0.0026042
> k(  766) = (   0.000  -0.4375000   0.4375000), wk =   0.0026042
> k(  767) = (   0.000   0.4375000   0.4375000), wk =   0.0026042
> k(  768) = (   0.4375000  -0.4375000  -0.4375000), wk =   0.0026042
>
>  Dense  grid:  1146249 G-vectors FFT dimensions: ( 144, 144, 135)
>
>  Smooth grid:   220527 G-vectors FFT dimensions: (  81,  81,  75)
>
>  Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 1.19 Mb ( 457,  170)
> NL pseudopotentials 1.55 Mb ( 457,  222)
> Each V/rho on FFT grid  0.95 Mb (   62208)
> Each G-vector array 0.14 Mb (   17913)
> G-vector shells 0.06 Mb (8140)
>  Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 4.74 Mb ( 457,  680)
> Each subspace H/S matrix0.28 Mb ( 136,  136)
> Each  matrix  0.58 Mb ( 222,  170)
> Arrays for rho mixing   9.49 Mb (   62208,   10)
>
>  Initial potential from superposition of free atoms
>
>  starting charge  151.98640, renormalised to  152.0
>  Starting wfc are  118 randomized atomic wfcs +   52 random wfc
>
> 1763,6Bot
>
> I am not sure what happened and why it stopped without any error message.
> What should I do? I am running this parallel on 64 cores. I have never
> found such strange situation before and was able to solve it via googling
> but this time I am helpless.
>
> Please help me!
> *Bharat Thapa*
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Re: [QE-users] (no subject)

[문태환]

Dear Minho Lee,

As you mentioned, we looked at the quota of 'swap' memory through the 'file' 
command.

The SWAP memory was allocated at 32 GB, but the actual memory was only 3 GB.

While checking the SCF's log file, I found something different from the 
previous one.

Processes (MPI) and Threads (openMP) used in the calculation are the same as 8 
and 4 respectively,

Successful calculations before reinstalling the computer include the following:

 Parallel version (MPI & OpenMP), running on 32 processor cores
 Number of MPI processes: 8
 Threads / MPI process: 4
 R & G space division: proc / nbgrp / npool / nimage = 32
 Reading input from espresso.in

However, in the current log file, there are four nodes separated as follows.

 Parallel version (MPI & OpenMP), running on 4 processor cores
 Number of MPI processes: 1
 Threads / MPI process: 4

 MPI processes distributed on 1 nodes

This seems to be the cause of exceeding the memory of my computer .. Do you 
know why this happens?

Thank you!



-

Moon TaeHwan

Chung-Ang University

th4...@cau.ac.kr

-



보낸 사람: Minho Lee  대신 users 

보낸 날짜: 2018년 9월 7일 금요일 오전 10:29:00
받는 사람: Quantum Espresso users Forum
제목: Re: [QE-users] (no subject)

Dear TaeHwan Moon,

I’m sorry for the typo(ion_positions->atomic_positions )

Did you check your output?

In the standard output, you can find “estimated …..RAM ….” lines.

and you can check real memory usage of your computer via linux command “free”

If physical memory of your computer is not enough, “Swap” will be increased

Sincerly,

Minho Lee

Minho Lee
CEO/Developer
T. 02-3293-0204 | C. 010-2770-4080
E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr

On-demand Materials Simulation
https://www.materialssquare.com
On 7 Sep 2018, 9:51 AM +0900, 문태환 , wrote:

Dear Minho Lee,

Thank you for your kind reply.

If you are talking about ATOMIC_POSITIONS, I thought I took a lot of text, so I 
excluded it when I wrote!

I have run the calculations by reducing the Processes (MPI) to 4, but the 
calculations are still going smoothly without exceeding the memory.

But my PC does not use CPU well and calculation speed is slow.

Like the Gaussian program,

Do you know how to control the memory while allocating a lot of CPU in the 
calculation?



-

Moon TaeHwan

Chung-Ang University

th4...@cau.ac.kr

-



보낸 사람: Minho Lee  대신 users 

보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16
받는 사람: users@lists.quantum-espresso.org; Quantum Espresso users Forum
제목: Re: [QE-users] (no subject)

Dear Taehwan Moon,

I can’t find the  namelist in your script,

I think you need to set ion_positions

Sincerely,

Minho Lee

Minho Lee
CEO/Developer
T. 02-3293-0204 | C. 010-2770-4080
E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr

On-demand Materials Simulation
https://www.materialssquare.com
On 2018년 9월 6일 PM 7:48 +0900, 문태환 , wrote:

Hello! Quantum espresso users.
I am a beginner user of QE and Linux, and I am having a lot of computation 
difficulties.
I need to calculate the SCF, DOS, and Band structure using a CIF file with 
zero-dimensional organic-inorganic hybrid materials.
However, when the SCF calculation starts and after an hour or so has elapsed, 
the memory problem causes an error.
My computer has 32 core CPU and 64GB of memory.  In the case of the CPU, there 
is room for using 8 cores when executing calculations.
(Processes (MPI) and Threads (openMP) use 8 and 4, respectively.)

The input file looks like this:

Can you give me advice to solve this problem?
Please help me .. Thank you.



calculation  = "scf"
max_seconds  =  8.64000e+04
pseudo_dir   = "/home/user/.burai/.pseudopot"
restart_mode = "from_scratch"
tprnfor  = .FALSE.
tstress  = .FALSE.
/


a =  1.19962e+01
b =  1.46765e+01
c =  1.38899e+01
constrained_magnetization = "none"
cosac = -5.92053e-02
degauss   =  1.0e-02
ecutrho   =  5.06000e+02
ecutwfc   =  5.62066e+01
ibrav = -12
lda_plus_u= .FALSE.
nat   = 192
nosym = .FALSE.
nspin = 1
ntyp  = 5
occupations   = "smearing"
smearing  = "guassian"
starting_magnetization(1) =  0.0e+00
/


conv_thr =  1.0e-06
diago_david_ndim = 4
diagonalization  = "david"
electron_maxstep = 100
mixing_beta  =  7.0e-01
mixing_mode  = "plai

Re: [QE-users] (no subject)

[Minho Lee]

Dear TaeHwan Moon,

I’m sorry for the typo(ion_positions->atomic_positions )

Did you check your output?

In the standard output, you can find “estimated …..RAM ….” lines.

and you can check real memory usage of your computer via linux command “free”

If physical memory of your computer is not enough, “Swap” will be increased

Sincerly,

Minho Lee

Minho Lee
CEO/Developer
T. 02-3293-0204 | C. 010-2770-4080
E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr

On-demand Materials Simulation
https://www.materialssquare.com
On 7 Sep 2018, 9:51 AM +0900, 문태환 , wrote:
> Dear Minho Lee,
>
> Thank you for your kind reply.
>
> If you are talking about ATOMIC_POSITIONS, I thought I took a lot of text, so 
> I excluded it when I wrote!
>
> I have run the calculations by reducing the Processes (MPI) to 4, but the 
> calculations are still going smoothly without exceeding the memory.
>
> But my PC does not use CPU well and calculation speed is slow.
>
> Like the Gaussian program,
>
> Do you know how to control the memory while allocating a lot of CPU in the 
> calculation?
>
>
> -
> Moon TaeHwan
> Chung-Ang University
> th4...@cau.ac.kr
> -
>
> 보낸 사람: Minho Lee  대신 users 
> 
> 보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16
> 받는 사람: users@lists.quantum-espresso.org; Quantum Espresso users Forum
> 제목: Re: [QE-users] (no subject)
>
> Dear Taehwan Moon,
>
> I can’t find the  namelist in your script,
>
> I think you need to set ion_positions
>
> Sincerely,
>
> Minho Lee
> 
> Minho Lee
> CEO/Developer
> T. 02-3293-0204 | C. 010-2770-4080
> E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr
>
> On-demand Materials Simulation
> https://www.materialssquare.com
> On 2018년 9월 6일 PM 7:48 +0900, 문태환 , wrote:
> > Hello! Quantum espresso users.
> > I am a beginner user of QE and Linux, and I am having a lot of computation 
> > difficulties.
> > I need to calculate the SCF, DOS, and Band structure using a CIF file with 
> > zero-dimensional organic-inorganic hybrid materials.
> > However, when the SCF calculation starts and after an hour or so has 
> > elapsed, the memory problem causes an error.
> > My computer has 32 core CPU and 64GB of memory.  In the case of the CPU, 
> > there is room for using 8 cores when executing calculations.
> > (Processes (MPI) and Threads (openMP) use 8 and 4, respectively.)
> >
> > The input file looks like this:
> >
> > Can you give me advice to solve this problem?
> > Please help me .. Thank you.
> >
> >
> > 
> >     calculation  = "scf"
> >     max_seconds  =  8.64000e+04
> >     pseudo_dir   = "/home/user/.burai/.pseudopot"
> >     restart_mode = "from_scratch"
> >     tprnfor      = .FALSE.
> >     tstress      = .FALSE.
> > /
> >
> > 
> >     a                         =  1.19962e+01
> >     b                         =  1.46765e+01
> >     c                         =  1.38899e+01
> >     constrained_magnetization = "none"
> >     cosac                     = -5.92053e-02
> >     degauss                   =  1.0e-02
> >     ecutrho                   =  5.06000e+02
> >     ecutwfc                   =  5.62066e+01
> >     ibrav                     = -12
> >     lda_plus_u                = .FALSE.
> >     nat                       = 192
> >     nosym                     = .FALSE.
> >     nspin                     = 1
> >     ntyp                      = 5
> >     occupations               = "smearing"
> >     smearing                  = "guassian"
> >     starting_magnetization(1) =  0.0e+00
> > /
> >
> > 
> >     conv_thr         =  1.0e-06
> >     diago_david_ndim = 4
> >     diagonalization  = "david"
> >     electron_maxstep = 100
> >     mixing_beta      =  7.0e-01
> >     mixing_mode      = "plain"
> >     mixing_ndim      = 8
> >     startingpot      = "atomic"
> >     startingwfc      = "atomic+random"
> > /
> >
> > K_POINTS {automatic}
> >  3  3  3  0 0 0
> >
> > ATOMIC_SPECIES
> > Bi    208.98038  Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
> > Br     79.90400  Br.pbe-dn-kjpaw_psl.1.0.0.UPF
> > N      14.00674  N.pbe-n-kjpaw_psl.1.0.0.UPF
> > H       1.00794  H.pbe-kjpaw_psl.1.0.0.UPF
> > C      12.01070  C.pbe-n-kjpaw_psl.1.0.0.UPF
> >
> >
> >
> > -
> > Moon TaeHwan
> > Chung-Ang University
> > th4...@cau.ac.kr
> > -
> >
> > ___
> > users mailing list
> > users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> ___
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Re: [QE-users] (no subject)

[문태환]

Dear Minho Lee,

Thank you for your kind reply.

If you are talking about ATOMIC_POSITIONS, I thought I took a lot of text, so I 
excluded it when I wrote!

I have run the calculations by reducing the Processes (MPI) to 4, but the 
calculations are still going smoothly without exceeding the memory.

But my PC does not use CPU well and calculation speed is slow.

Like the Gaussian program,

Do you know how to control the memory while allocating a lot of CPU in the 
calculation?



-

Moon TaeHwan

Chung-Ang University

th4...@cau.ac.kr

-



보낸 사람: Minho Lee  대신 users 

보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16
받는 사람: users@lists.quantum-espresso.org; Quantum Espresso users Forum
제목: Re: [QE-users] (no subject)

Dear Taehwan Moon,

I can’t find the  namelist in your script,

I think you need to set ion_positions

Sincerely,

Minho Lee

Minho Lee
CEO/Developer
T. 02-3293-0204 | C. 010-2770-4080
E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr

On-demand Materials Simulation
https://www.materialssquare.com
On 2018년 9월 6일 PM 7:48 +0900, 문태환 , wrote:

Hello! Quantum espresso users.
I am a beginner user of QE and Linux, and I am having a lot of computation 
difficulties.
I need to calculate the SCF, DOS, and Band structure using a CIF file with 
zero-dimensional organic-inorganic hybrid materials.
However, when the SCF calculation starts and after an hour or so has elapsed, 
the memory problem causes an error.
My computer has 32 core CPU and 64GB of memory.  In the case of the CPU, there 
is room for using 8 cores when executing calculations.
(Processes (MPI) and Threads (openMP) use 8 and 4, respectively.)

The input file looks like this:

Can you give me advice to solve this problem?
Please help me .. Thank you.



calculation  = "scf"
max_seconds  =  8.64000e+04
pseudo_dir   = "/home/user/.burai/.pseudopot"
restart_mode = "from_scratch"
tprnfor  = .FALSE.
tstress  = .FALSE.
/


a =  1.19962e+01
b =  1.46765e+01
c =  1.38899e+01
constrained_magnetization = "none"
cosac = -5.92053e-02
degauss   =  1.0e-02
ecutrho   =  5.06000e+02
ecutwfc   =  5.62066e+01
ibrav = -12
lda_plus_u= .FALSE.
nat   = 192
nosym = .FALSE.
nspin = 1
ntyp  = 5
occupations   = "smearing"
smearing  = "guassian"
starting_magnetization(1) =  0.0e+00
/


conv_thr =  1.0e-06
diago_david_ndim = 4
diagonalization  = "david"
electron_maxstep = 100
mixing_beta  =  7.0e-01
mixing_mode  = "plain"
mixing_ndim  = 8
startingpot  = "atomic"
startingwfc  = "atomic+random"
/

K_POINTS {automatic}
 3  3  3  0 0 0

ATOMIC_SPECIES
Bi208.98038  Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
Br 79.90400  Br.pbe-dn-kjpaw_psl.1.0.0.UPF
N  14.00674  N.pbe-n-kjpaw_psl.1.0.0.UPF
H   1.00794  H.pbe-kjpaw_psl.1.0.0.UPF
C  12.01070  C.pbe-n-kjpaw_psl.1.0.0.UPF




-

Moon TaeHwan

Chung-Ang University

th4...@cau.ac.kr

-


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Re: [QE-users] (no subject)

[Minho Lee]

Dear Taehwan Moon,

I can’t find the  namelist in your script,

I think you need to set ion_positions

Sincerely,

Minho Lee

Minho Lee
CEO/Developer
T. 02-3293-0204 | C. 010-2770-4080
E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr

On-demand Materials Simulation
https://www.materialssquare.com
On 2018년 9월 6일 PM 7:48 +0900, 문태환 , wrote:
> Hello! Quantum espresso users.
> I am a beginner user of QE and Linux, and I am having a lot of computation 
> difficulties.
> I need to calculate the SCF, DOS, and Band structure using a CIF file with 
> zero-dimensional organic-inorganic hybrid materials.
> However, when the SCF calculation starts and after an hour or so has elapsed, 
> the memory problem causes an error.
> My computer has 32 core CPU and 64GB of memory.  In the case of the CPU, 
> there is room for using 8 cores when executing calculations.
> (Processes (MPI) and Threads (openMP) use 8 and 4, respectively.)
>
> The input file looks like this:
>
> Can you give me advice to solve this problem?
> Please help me .. Thank you.
>
>
> 
>     calculation  = "scf"
>     max_seconds  =  8.64000e+04
>     pseudo_dir   = "/home/user/.burai/.pseudopot"
>     restart_mode = "from_scratch"
>     tprnfor      = .FALSE.
>     tstress      = .FALSE.
> /
>
> 
>     a                         =  1.19962e+01
>     b                         =  1.46765e+01
>     c                         =  1.38899e+01
>     constrained_magnetization = "none"
>     cosac                     = -5.92053e-02
>     degauss                   =  1.0e-02
>     ecutrho                   =  5.06000e+02
>     ecutwfc                   =  5.62066e+01
>     ibrav                     = -12
>     lda_plus_u                = .FALSE.
>     nat                       = 192
>     nosym                     = .FALSE.
>     nspin                     = 1
>     ntyp                      = 5
>     occupations               = "smearing"
>     smearing                  = "guassian"
>     starting_magnetization(1) =  0.0e+00
> /
>
> 
>     conv_thr         =  1.0e-06
>     diago_david_ndim = 4
>     diagonalization  = "david"
>     electron_maxstep = 100
>     mixing_beta      =  7.0e-01
>     mixing_mode      = "plain"
>     mixing_ndim      = 8
>     startingpot      = "atomic"
>     startingwfc      = "atomic+random"
> /
>
> K_POINTS {automatic}
>  3  3  3  0 0 0
>
> ATOMIC_SPECIES
> Bi    208.98038  Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
> Br     79.90400  Br.pbe-dn-kjpaw_psl.1.0.0.UPF
> N      14.00674  N.pbe-n-kjpaw_psl.1.0.0.UPF
> H       1.00794  H.pbe-kjpaw_psl.1.0.0.UPF
> C      12.01070  C.pbe-n-kjpaw_psl.1.0.0.UPF
>
>
>
> -
> Moon TaeHwan
> Chung-Ang University
> th4...@cau.ac.kr
> -
>
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
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Re: [QE-users] (no subject)

[Dan Gil]

Thanks, I'll make sure to try those options out!

Dan

On Mon, Aug 27, 2018 at 2:53 PM Paolo Giannozzi 
wrote:

> Reducing mixing_ndim should actually reduce a bit (but not much) the
> needed memory.  in the very likely case of slow scf convergence, use
> mixing_mode='local-TF' and increase the initial scf threshold to 10^-6 or
> so.
>
> Paolo
>
> On Tue, Aug 28, 2018 at 12:34 AM, Dan Gil  wrote:
>
>> Thank you Paolo,
>>
>> I wasn't initially sure that it was really a RAM problem, because I tried
>> reducing mixing_ndim but this didn't have any impact on the "Estimated
>> total dynamical RAM." I am sorry that this seemed thoughtless.
>>
>> I tried again with K_POINTS gamma - it is running now without any
>> problems so far!
>>
>> Thanks as always,
>>
>> Dan
>>
>> On Mon, Aug 27, 2018 at 11:21 AM Paolo Giannozzi 
>> wrote:
>>
>>> On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil  wrote:
>>>
>>> [...] With the input format shown below, I get the following error from
 the HPC.

 - - - - -
 /tmp/slurm/job8327489/slurm_script: line 11: 111713
 Killed  pw.x < sapphire.pw.in > sapphire.pw.out
 slurmstepd: error: Exceeded step memory limit at some point.
 - - - - -

 When I run it on my personal computer

>>>
>>> let me understand: your HPC says "exceeded memory", and you try to run
>>> it on your PC?
>>> In your output, there should be a line saying something like
>>>
>>>  Estimated total dynamical RAM >  67.08 GB
>>>
>>> By setting
>>>K_POINTS gamma
>>> instead of
>>>   K_POINTS automatic
>>>   1 1 1 1 1 1
>>> you can cut the RAM into half (results are the same), by the way. You
>>> should also consider reducing the cell length along c (95 A!) and starting
>>> with smaller cutoffs.
>>>
>>> Paolo
>>>
>>> I get this error:

 - - - - -
  task # 0
  from diropn : error #10
  error opening sapphire/pwscf.wfc1
 - - - - -

 And indeed, there is no pwscf.wfc1 to be seen.

 Here is the input:

 - - - - -
 
 calculation='relax',
 wf_collect = .true. ,
 outdir = 'sapphire' ,
 restart_mode = 'from_scratch' ,
 pseudo_dir = 'pseudo' ,
 disk_io = 'low' ,
 verbosity = 'low' ,
 max_seconds = 72000 ,
  /
  
 ibrav = 4 ,
 celldm(1)=17.99085377,
 celldm(3)=10,
 nat = 168 ,
 ntyp = 3 ,
 ecutwfc =50,
 ecutrho =400,
 smearing='mp',
 occupations='smearing',
 degauss=0.03,
  /
  
 diagonalization='david',
 conv_thr = 1.d-9,
 mixing_mode = 'plain',
  /
  
  /
 ATOMIC_SPECIES
 Al   26.981539   Al.pbe-n-rrkjus_psl.0.1.UPF
 O15.999000   O.pbe-n-rrkjus_psl.0.1.UPF
 H 1.000800   H.pbe-rrkjus_psl.0.1.UPF
 ATOMIC_POSITIONS crystal
 Al   0.0   0.0   0.095697893
 Al   0.0   0.0   0.177259148
 Al   0.0   0.0   0.040053860
 Al   0.0   0.0   0.232903158
 Al   0.33311   0.16621   0.187801968
 Al   0.33311   0.16621   0.270721823
 Al   0.33311   0.16621   0.131337383
 Al   0.33311   0.16621   0.045832216
 Al   0.16682   0.33364   0.002235215
 Al   0.16682   0.33364   0.085155073
 Al   0.16682   0.33364   0.227124825
 Al   0.16682   0.33364   0.141619636
 Al   0.5   0.0   0.095697893
 Al   0.5   0.0   0.177259148
 Al   0.5   0.0   0.040053860
 Al   0.5   0.0   0.232903158
 Al   0.83311   0.16621   0.187801968
 Al   0.83311   0.16621   0.270721823
 Al   0.83311   0.16621   0.131337383
 Al   0.83311   0.16621   0.045832216
 Al   0.66682   0.33364   0.002235215
 Al   0.66682   0.33364   0.085155073
 Al   0.66682   0.33364   0.227124825
 Al   0.66682   0.33364   0.141619636
 Al   0.5   0.5   0.095697893
 Al   0.5   0.5   0.177259148
 Al   0.5   0.5   0.040053860
 Al   0.5   0.5   0.232903158
 Al   0.83311   0.66621   0.187801968
 Al   0.83311   0.66621   0.270721823
 Al   0.83311   0.66621   0.131337383
 Al   0.83311   0.66621   0.045832216
 Al   0.66682   0.83364   0.002235215
 Al   0.66682   0.83364   

Re: [QE-users] (no subject)

[Paolo Giannozzi]

Reducing mixing_ndim should actually reduce a bit (but not much) the needed
memory.  in the very likely case of slow scf convergence, use
mixing_mode='local-TF' and increase the initial scf threshold to 10^-6 or
so.

Paolo

On Tue, Aug 28, 2018 at 12:34 AM, Dan Gil  wrote:

> Thank you Paolo,
>
> I wasn't initially sure that it was really a RAM problem, because I tried
> reducing mixing_ndim but this didn't have any impact on the "Estimated
> total dynamical RAM." I am sorry that this seemed thoughtless.
>
> I tried again with K_POINTS gamma - it is running now without any problems
> so far!
>
> Thanks as always,
>
> Dan
>
> On Mon, Aug 27, 2018 at 11:21 AM Paolo Giannozzi 
> wrote:
>
>> On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil  wrote:
>>
>> [...] With the input format shown below, I get the following error from
>>> the HPC.
>>>
>>> - - - - -
>>> /tmp/slurm/job8327489/slurm_script: line 11: 111713
>>> Killed  pw.x < sapphire.pw.in > sapphire.pw.out
>>> slurmstepd: error: Exceeded step memory limit at some point.
>>> - - - - -
>>>
>>> When I run it on my personal computer
>>>
>>
>> let me understand: your HPC says "exceeded memory", and you try to run it
>> on your PC?
>> In your output, there should be a line saying something like
>>
>>  Estimated total dynamical RAM >  67.08 GB
>>
>> By setting
>>K_POINTS gamma
>> instead of
>>   K_POINTS automatic
>>   1 1 1 1 1 1
>> you can cut the RAM into half (results are the same), by the way. You
>> should also consider reducing the cell length along c (95 A!) and starting
>> with smaller cutoffs.
>>
>> Paolo
>>
>> I get this error:
>>>
>>> - - - - -
>>>  task # 0
>>>  from diropn : error #10
>>>  error opening sapphire/pwscf.wfc1
>>> - - - - -
>>>
>>> And indeed, there is no pwscf.wfc1 to be seen.
>>>
>>> Here is the input:
>>>
>>> - - - - -
>>> 
>>> calculation='relax',
>>> wf_collect = .true. ,
>>> outdir = 'sapphire' ,
>>> restart_mode = 'from_scratch' ,
>>> pseudo_dir = 'pseudo' ,
>>> disk_io = 'low' ,
>>> verbosity = 'low' ,
>>> max_seconds = 72000 ,
>>>  /
>>>  
>>> ibrav = 4 ,
>>> celldm(1)=17.99085377,
>>> celldm(3)=10,
>>> nat = 168 ,
>>> ntyp = 3 ,
>>> ecutwfc =50,
>>> ecutrho =400,
>>> smearing='mp',
>>> occupations='smearing',
>>> degauss=0.03,
>>>  /
>>>  
>>> diagonalization='david',
>>> conv_thr = 1.d-9,
>>> mixing_mode = 'plain',
>>>  /
>>>  
>>>  /
>>> ATOMIC_SPECIES
>>> Al   26.981539   Al.pbe-n-rrkjus_psl.0.1.UPF
>>> O15.999000   O.pbe-n-rrkjus_psl.0.1.UPF
>>> H 1.000800   H.pbe-rrkjus_psl.0.1.UPF
>>> ATOMIC_POSITIONS crystal
>>> Al   0.0   0.0   0.095697893
>>> Al   0.0   0.0   0.177259148
>>> Al   0.0   0.0   0.040053860
>>> Al   0.0   0.0   0.232903158
>>> Al   0.33311   0.16621   0.187801968
>>> Al   0.33311   0.16621   0.270721823
>>> Al   0.33311   0.16621   0.131337383
>>> Al   0.33311   0.16621   0.045832216
>>> Al   0.16682   0.33364   0.002235215
>>> Al   0.16682   0.33364   0.085155073
>>> Al   0.16682   0.33364   0.227124825
>>> Al   0.16682   0.33364   0.141619636
>>> Al   0.5   0.0   0.095697893
>>> Al   0.5   0.0   0.177259148
>>> Al   0.5   0.0   0.040053860
>>> Al   0.5   0.0   0.232903158
>>> Al   0.83311   0.16621   0.187801968
>>> Al   0.83311   0.16621   0.270721823
>>> Al   0.83311   0.16621   0.131337383
>>> Al   0.83311   0.16621   0.045832216
>>> Al   0.66682   0.33364   0.002235215
>>> Al   0.66682   0.33364   0.085155073
>>> Al   0.66682   0.33364   0.227124825
>>> Al   0.66682   0.33364   0.141619636
>>> Al   0.5   0.5   0.095697893
>>> Al   0.5   0.5   0.177259148
>>> Al   0.5   0.5   0.040053860
>>> Al   0.5   0.5   0.232903158
>>> Al   0.83311   0.66621   0.187801968
>>> Al   0.83311   0.66621   0.270721823
>>> Al   0.83311   0.66621   0.131337383
>>> Al   0.83311   0.66621   0.045832216
>>> Al   0.66682   0.83364   0.002235215
>>> Al   0.66682   0.83364   0.085155073
>>> Al   0.66682   0.83364   0.227124825
>>> Al   0.66682   0.83364   0.141619636
>>> Al   0.0   0.5   0.095697893
>>> Al   0.0   0.5   0.177259148

Re: [QE-users] (no subject)

[Dan Gil]

Thank you Paolo,

I wasn't initially sure that it was really a RAM problem, because I tried
reducing mixing_ndim but this didn't have any impact on the "Estimated
total dynamical RAM." I am sorry that this seemed thoughtless.

I tried again with K_POINTS gamma - it is running now without any problems
so far!

Thanks as always,

Dan

On Mon, Aug 27, 2018 at 11:21 AM Paolo Giannozzi 
wrote:

> On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil  wrote:
>
> [...] With the input format shown below, I get the following error from
>> the HPC.
>>
>> - - - - -
>> /tmp/slurm/job8327489/slurm_script: line 11: 111713
>> Killed  pw.x < sapphire.pw.in > sapphire.pw.out
>> slurmstepd: error: Exceeded step memory limit at some point.
>> - - - - -
>>
>> When I run it on my personal computer
>>
>
> let me understand: your HPC says "exceeded memory", and you try to run it
> on your PC?
> In your output, there should be a line saying something like
>
>  Estimated total dynamical RAM >  67.08 GB
>
> By setting
>K_POINTS gamma
> instead of
>   K_POINTS automatic
>   1 1 1 1 1 1
> you can cut the RAM into half (results are the same), by the way. You
> should also consider reducing the cell length along c (95 A!) and starting
> with smaller cutoffs.
>
> Paolo
>
> I get this error:
>>
>> - - - - -
>>  task # 0
>>  from diropn : error #10
>>  error opening sapphire/pwscf.wfc1
>> - - - - -
>>
>> And indeed, there is no pwscf.wfc1 to be seen.
>>
>> Here is the input:
>>
>> - - - - -
>> 
>> calculation='relax',
>> wf_collect = .true. ,
>> outdir = 'sapphire' ,
>> restart_mode = 'from_scratch' ,
>> pseudo_dir = 'pseudo' ,
>> disk_io = 'low' ,
>> verbosity = 'low' ,
>> max_seconds = 72000 ,
>>  /
>>  
>> ibrav = 4 ,
>> celldm(1)=17.99085377,
>> celldm(3)=10,
>> nat = 168 ,
>> ntyp = 3 ,
>> ecutwfc =50,
>> ecutrho =400,
>> smearing='mp',
>> occupations='smearing',
>> degauss=0.03,
>>  /
>>  
>> diagonalization='david',
>> conv_thr = 1.d-9,
>> mixing_mode = 'plain',
>>  /
>>  
>>  /
>> ATOMIC_SPECIES
>> Al   26.981539   Al.pbe-n-rrkjus_psl.0.1.UPF
>> O15.999000   O.pbe-n-rrkjus_psl.0.1.UPF
>> H 1.000800   H.pbe-rrkjus_psl.0.1.UPF
>> ATOMIC_POSITIONS crystal
>> Al   0.0   0.0   0.095697893
>> Al   0.0   0.0   0.177259148
>> Al   0.0   0.0   0.040053860
>> Al   0.0   0.0   0.232903158
>> Al   0.33311   0.16621   0.187801968
>> Al   0.33311   0.16621   0.270721823
>> Al   0.33311   0.16621   0.131337383
>> Al   0.33311   0.16621   0.045832216
>> Al   0.16682   0.33364   0.002235215
>> Al   0.16682   0.33364   0.085155073
>> Al   0.16682   0.33364   0.227124825
>> Al   0.16682   0.33364   0.141619636
>> Al   0.5   0.0   0.095697893
>> Al   0.5   0.0   0.177259148
>> Al   0.5   0.0   0.040053860
>> Al   0.5   0.0   0.232903158
>> Al   0.83311   0.16621   0.187801968
>> Al   0.83311   0.16621   0.270721823
>> Al   0.83311   0.16621   0.131337383
>> Al   0.83311   0.16621   0.045832216
>> Al   0.66682   0.33364   0.002235215
>> Al   0.66682   0.33364   0.085155073
>> Al   0.66682   0.33364   0.227124825
>> Al   0.66682   0.33364   0.141619636
>> Al   0.5   0.5   0.095697893
>> Al   0.5   0.5   0.177259148
>> Al   0.5   0.5   0.040053860
>> Al   0.5   0.5   0.232903158
>> Al   0.83311   0.66621   0.187801968
>> Al   0.83311   0.66621   0.270721823
>> Al   0.83311   0.66621   0.131337383
>> Al   0.83311   0.66621   0.045832216
>> Al   0.66682   0.83364   0.002235215
>> Al   0.66682   0.83364   0.085155073
>> Al   0.66682   0.83364   0.227124825
>> Al   0.66682   0.83364   0.141619636
>> Al   0.0   0.5   0.095697893
>> Al   0.0   0.5   0.177259148
>> Al   0.0   0.5   0.040053860
>> Al   0.0   0.5   0.232903158
>> Al   0.33311   0.66621   0.187801968
>> Al   0.33311   0.66621   0.270721823
>> Al   0.33311   0.66621   0.131337383
>> Al   0.33311   0.66621   0.045832216
>> Al   0.16682   0.83364   

Re: [QE-users] (no subject)

[Paolo Giannozzi]

On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil  wrote:

[...] With the input format shown below, I get the following error from the
> HPC.
>
> - - - - -
> /tmp/slurm/job8327489/slurm_script: line 11: 111713
> Killed  pw.x < sapphire.pw.in > sapphire.pw.out
> slurmstepd: error: Exceeded step memory limit at some point.
> - - - - -
>
> When I run it on my personal computer
>

let me understand: your HPC says "exceeded memory", and you try to run it
on your PC?
In your output, there should be a line saying something like

 Estimated total dynamical RAM >  67.08 GB

By setting
   K_POINTS gamma
instead of
  K_POINTS automatic
  1 1 1 1 1 1
you can cut the RAM into half (results are the same), by the way. You
should also consider reducing the cell length along c (95 A!) and starting
with smaller cutoffs.

Paolo

I get this error:
>
> - - - - -
>  task # 0
>  from diropn : error #10
>  error opening sapphire/pwscf.wfc1
> - - - - -
>
> And indeed, there is no pwscf.wfc1 to be seen.
>
> Here is the input:
>
> - - - - -
> 
> calculation='relax',
> wf_collect = .true. ,
> outdir = 'sapphire' ,
> restart_mode = 'from_scratch' ,
> pseudo_dir = 'pseudo' ,
> disk_io = 'low' ,
> verbosity = 'low' ,
> max_seconds = 72000 ,
>  /
>  
> ibrav = 4 ,
> celldm(1)=17.99085377,
> celldm(3)=10,
> nat = 168 ,
> ntyp = 3 ,
> ecutwfc =50,
> ecutrho =400,
> smearing='mp',
> occupations='smearing',
> degauss=0.03,
>  /
>  
> diagonalization='david',
> conv_thr = 1.d-9,
> mixing_mode = 'plain',
>  /
>  
>  /
> ATOMIC_SPECIES
> Al   26.981539   Al.pbe-n-rrkjus_psl.0.1.UPF
> O15.999000   O.pbe-n-rrkjus_psl.0.1.UPF
> H 1.000800   H.pbe-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
> Al   0.0   0.0   0.095697893
> Al   0.0   0.0   0.177259148
> Al   0.0   0.0   0.040053860
> Al   0.0   0.0   0.232903158
> Al   0.33311   0.16621   0.187801968
> Al   0.33311   0.16621   0.270721823
> Al   0.33311   0.16621   0.131337383
> Al   0.33311   0.16621   0.045832216
> Al   0.16682   0.33364   0.002235215
> Al   0.16682   0.33364   0.085155073
> Al   0.16682   0.33364   0.227124825
> Al   0.16682   0.33364   0.141619636
> Al   0.5   0.0   0.095697893
> Al   0.5   0.0   0.177259148
> Al   0.5   0.0   0.040053860
> Al   0.5   0.0   0.232903158
> Al   0.83311   0.16621   0.187801968
> Al   0.83311   0.16621   0.270721823
> Al   0.83311   0.16621   0.131337383
> Al   0.83311   0.16621   0.045832216
> Al   0.66682   0.33364   0.002235215
> Al   0.66682   0.33364   0.085155073
> Al   0.66682   0.33364   0.227124825
> Al   0.66682   0.33364   0.141619636
> Al   0.5   0.5   0.095697893
> Al   0.5   0.5   0.177259148
> Al   0.5   0.5   0.040053860
> Al   0.5   0.5   0.232903158
> Al   0.83311   0.66621   0.187801968
> Al   0.83311   0.66621   0.270721823
> Al   0.83311   0.66621   0.131337383
> Al   0.83311   0.66621   0.045832216
> Al   0.66682   0.83364   0.002235215
> Al   0.66682   0.83364   0.085155073
> Al   0.66682   0.83364   0.227124825
> Al   0.66682   0.83364   0.141619636
> Al   0.0   0.5   0.095697893
> Al   0.0   0.5   0.177259148
> Al   0.0   0.5   0.040053860
> Al   0.0   0.5   0.232903158
> Al   0.33311   0.66621   0.187801968
> Al   0.33311   0.66621   0.270721823
> Al   0.33311   0.66621   0.131337383
> Al   0.33311   0.66621   0.045832216
> Al   0.16682   0.83364   0.002235215
> Al   0.16682   0.83364   0.085155073
> Al   0.16682   0.83364   0.227124825
> Al   0.16682   0.83364   0.141619636
> O0.155404208   0.001886947   0.067662578
> O0.344595898  -0.001886947   0.205294440
> O   -0.001886987   0.153517181   0.067662578
> O0.001886979   0.346482804   0.205294440
> O0.346482772   0.344595857   0.067662578
> O0.153517221   0.155404128   

Re: [QE-users] (no subject)

[Fariba Nazari]

Hi 
I have run the in put on my mac with no problem.
The only change was the introducing the path for out directory.
outdir = '/Users/./tmp' ,

regards
Fariba
IASBS


On Fri, 24/08/2018 08:00 PM, Dan Gil  wrote:
> 
Hi, 
> 

> 
I am using pwscf v6.3, and running into some issues that I could not resolve.

> 
I first ran simulations with hydroxylated sapphire (0001) surface with only 42 
atoms successfully. Now I am trying to run an identical simulation with the 
same surface with 168 atoms (2x2 supercell) and here is where I am running into 
issues.

> 
I've tried various settings, and I've gotten a variety of error messages. With 
the input format shown below, I get the following error from the HPC.

> 
- - - - -
/tmp/slurm/job8327489/slurm_script: line 11: 111713 Killed  
pw.x < sapphire.pw.in > sapphire.pw.out
> slurmstepd: error: Exceeded step memory limit at some point.
- - - - -

> 
When I run it on my personal computer, I get this error:

> 
- - - - -
 task # 0
>  from diropn : error #10
>  error opening sapphire/pwscf.wfc1
> 
- - - - -

> 
And indeed, there is no pwscf.wfc1 to be seen.

> 
Here is the input:

> 
- - - - - 
> 

> calculation='relax',
> wf_collect = .true. ,
> outdir = 'sapphire' ,
> restart_mode = 'from_scratch' ,
> pseudo_dir = 'pseudo' ,
> disk_io = 'low' ,
> verbosity = 'low' ,
> max_seconds = 72000 ,
>  /
>  
> ibrav = 4 ,
> celldm(1)=17.99085377,
> celldm(3)=10,
> nat = 168 ,
> ntyp = 3 ,
> ecutwfc =50,
> ecutrho =400,
> smearing='mp',
> occupations='smearing',
> degauss=0.03,
>  /
>  
> diagonalization='david',
> conv_thr = 1.d-9,
> mixing_mode = 'plain',
>  /
>  
>  /
> ATOMIC_SPECIES
> Al   26.981539   Al.pbe-n-rrkjus_psl.0.1.UPF
> O15.999000   O.pbe-n-rrkjus_psl.0.1.UPF
> H 1.000800   H.pbe-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
> Al   0.0   0.0   0.095697893
> Al   0.0   0.0   0.177259148
> Al   0.0   0.0   0.040053860
> Al   0.0   0.0   0.232903158
> Al   0.33311   0.16621   0.187801968
> Al   0.33311   0.16621   0.270721823
> Al   0.33311   0.16621   0.131337383
> Al   0.33311   0.16621   0.045832216
> Al   0.16682   0.33364   0.002235215
> Al   0.16682   0.33364   0.085155073
> Al   0.16682   0.33364   0.227124825
> Al   0.16682   0.33364   0.141619636
> Al   0.5   0.0   0.095697893
> Al   0.5   0.0   0.177259148
> Al   0.5   0.0   0.040053860
> Al   0.5   0.0   0.232903158
> Al   0.83311   0.16621   0.187801968
> Al   0.83311   0.16621   0.270721823
> Al   0.83311   0.16621   0.131337383
> Al   0.83311   0.16621   0.045832216
> Al   0.66682   0.33364   0.002235215
> Al   0.66682   0.33364   0.085155073
> Al   0.66682   0.33364   0.227124825
> Al   0.66682   0.33364   0.141619636
> Al   0.5   0.5   0.095697893
> Al   0.5   0.5   0.177259148
> Al   0.5   0.5   0.040053860
> Al   0.5   0.5   0.232903158
> Al   0.83311   0.66621   0.187801968
> Al   0.83311   0.66621   0.270721823
> Al   0.83311   0.66621   0.131337383
> Al   0.83311   0.66621   0.045832216
> Al   0.66682   0.83364   0.002235215
> Al   0.66682   0.83364   0.085155073
> Al   0.66682   0.83364   0.227124825
> Al   0.66682   0.83364   0.141619636
> Al   0.0   0.5   0.095697893
> Al   0.0   0.5   0.177259148
> Al   0.0   0.5   0.040053860
> Al   0.0   0.5   0.232903158
> Al   0.33311   0.66621   0.187801968
> Al   0.33311   0.66621   0.270721823
> Al   0.33311   0.66621   0.131337383
> Al   0.33311   0.66621   0.045832216
> Al   0.16682   0.83364   0.002235215
> Al   0.16682   0.83364   0.085155073
> Al   0.16682   0.83364   0.227124825
> Al   0.16682   0.83364   0.141619636
> O0.155404208   0.001886947   0.067662578
> O0.344595898  -0.001886947   0.205294440
> O   -0.001886987   0.153517181   0.067662578
> O0.001886979