[Pw_forum] SCAN + rVV10

2017-09-25 Thread Claudio Antonio Perottoni 
Hi,

I am giving a try to SCAN+rVV10 using the master branch of QE available at
https://github.com/QEF/q-e as of Sept. 24, 2017 (PWSCF v.6.2MaX). QE was
compiled against libxc (trunk version > 3.0.0) and rVV10 kernel table was
generated by *generate_rVV10_kernel_table.x* and copied to the pseudo dir.
As a test case, I chose hexagonal boron nitride.

The issue I am facing with is that pw.x returns the same energies for
input_dft = 'scan' and for input_dft = "scan+sla+pw+rw86+pbc+vv10" (i.e.,
for SCAN + rVV10). The code seems to identify correctly the string given to
input_dft (e.g., for input_dft = 'scan' the output file gives
"Exchange-correlation = SCAN ( 0 0 0 0 0 5)" and, for input_dft =
"scan+sla+pw+rw86+pbc+vv10", the output files gives "Exchange-correlation =
SCAN+SLA+PW+RW86+PBC+VV10 ( 1 4 13 4 3 5)"). In both cases, however, I got
exactly the same energy after SCF convergence.

Using the same input file with just rVV10 worked like a charm, giving a
good estimate for the hexagonal boron nitride interplanar distance.
Furthermore, when running pw.x with input_dft = 'rVV10' (or, for that
matter, "sla+pw+rw86+pbc+vv10") I got the following in the output file:

Carrying out rVV10 run using the following parameters:
Nqs = 20 Nr_points = 1024 r_max = 100.000
b_value = 6.3 beta = 0.00901
q_mesh = 0.0001 0.0003 0.00058939 0.00100810
0.00161396 0.00249058 0.00375900 0.00559430
0.00824984 0.01209221 0.01765183 0.02569619
0.03733578 0.05417739 0.07854596 0.11380545
0.16482331 0.23864234 0.34545298 0.5000

The above message does not appears in the output file when using input_dft
= "scan+sla+pw+rw86+pbc+vv10".


Here is the input file I am using in these tests:


title = 'hBN'
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = './files'
wfcdir = './files'
pseudo_dir = "../pseudo"
prefix = 'hbn'
disk_io = 'default'
verbosity = 'default'
nstep = 400
/


space_group = 194
a = 2.503374
c = 6.80
origin_choice = 1
nat = 2
ntyp = 2
ecutwfc = 120
ecutrho = 480
input_dft = "scan+sla+pw+rw86+pbc+vv10"
/


electron_maxstep = 200
conv_thr = 1.0D-9
diago_thr_init = 1e-4
startingpot = 'atomic'
startingwfc = 'atomic'
mixing_mode = 'plain'
mixing_beta = 0.5
mixing_ndim = 8
diagonalization = 'david'
/

ATOMIC_SPECIES
B 10.811000 B.pbe-hgh.UPF
N 14.006700 N.pbe-hgh.UPF

ATOMIC_POSITIONS crystal_sg
B 0.33 0.67 0.25
N 0.33 0.67 0.75

K_POINTS automatic
21 21 7 0 0 0

It seems that rVV10 is not being used at all in calculations with input_dft
= "scan+sla+pw+rw86+pbc+vv10". Maybe this is an invalid combination of
keywords?

Regards,
Claudio

-- 
*
Claudio A. Perottoni

Universidade de Caxias do Sul
Rua Francisco Getúlio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
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Re: [Pw_forum] Why I could not run SCF calculations for Be in Quantum Espresso?

2014-12-26 Thread Claudio Antonio Perottoni 
 Dear Mahesh,

1) Try dos2unix < input_file > new_input_file on the Qscript file to get
rid of ^M at the end of each line

2) psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/' probably should
be changed to pseudo_dir = '/uhome/p032bmd/espresso/pseudopotential/'

3) outdir = /uhome/p032bmd/espresso/' probably should be changed to outdir
= '/uhome/p032bmd/espresso/'

4) Be0.0 0.288675135   &! nbsp;  3.548485449  -> Be
   0.0 0.288675135 3.548485449

5) 151510   ! sp;00  ->  151510   00

Hope this helps!

Claudio

On 26-Dec-14 00:34, BhattMahesh Datt wrote:


 Hi,

I got the following two messages and could not run my job for Be. I am
beginner for Quantum Espresso, so please help me by giving suggestion for
correct input file and Qscript to run calculation. I am putting the input
file and Qscript file for reference:

 /opt/sge/default/spool/lion14/job_scripts/102: line 2: ^M: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 10: ^M: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 17: ^M: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 18: /etc/profile^M: No
such file or directory
/opt/sge/default/spool/lion14/job_scripts/102: line 19: module: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 21: ^M: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 22: mpirun: command not
found
/opt/sge/defau! lt/spool/lion14/job_scripts/102: line 23: ^M: command not
found

 AND

 -catch_rsh /opt/sge/default/spool/lion14/active_jobs/102.1/pe_hostfile
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14

 Input file for Be:
 
calculation = 'scf'
restart_mode = 'from_scratch'
psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/'
outdir = /uhome/p032bmd/espresso/'
/

ibrav = 2
celldm(1) = 4.247
celldm(3) = 16.0
nat = 12
ntyp = 1
ecutwfc = 22.0
/

/
ATOMIC_SPECIES
Be  1.0  Be.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
Be0.0-0.288675135  4.359667099
Be0.0 0.288675135   &! nbsp;  3.548485449
Be0.0-0.288675135  2.754655986
Be0.0 0.2886755135 1.965554700
Be0.0 0.288675135  1.965554700
Be0.0-0.288675135  1.178901500
Be0.0 0.288675135  0.392919700
Be0.0 -0.288675135-0.392919700
Be0.0  0.2886755135   -1.178901500
Be0.0 -0.288675135-1.965554700
Be0.0  0.288675135-2.754655986
Be0.0 -0.288675135 3.548485449
Be0.0  0.288675135 -4.359667099
K-POINTS automatic
151510   ! sp;00


 Qscript file:

 #/bin/bash

 #$ -pe normal 12
#$ -q normal.q
# Job title and working shell
#$ -N qe_test
#$ -l h_rt=168:00:00
#$ -S /bin/bash
#$ -cwd

 # needs in
#   $NSLOTS
#   the number of tasks to be used
#   $TMPDIR/machines
#   a valid machiche file to be passed to mpirun
#   enables $TMPDIR/rsh to catch rsh calls if available

 . /etc/profile
module load compat-openmpi-x86_64
PW=/uhome/p032bmd/espresso/5.0.2/bin/pw.x

 mpirun -machinefile $TMPDIR/machines -np $NSL! OTS $PW < Be_pw.in > Output




 Regards
Mahesh Bhatt
UNIST, Korea




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Dr. Cláudio A. Perottoni

Universidade de Caxias do Sul
IMC - Instituto de Materiais Cerâmicos
Rua Irmão Moretto, 75 - CEP 95765-000
Bom Princípio - RS - Brasil
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[Pw_forum] pbe0 problem

2009-12-25 Thread Claudio Antonio Perottoni 

Dear Ali,

I have faced the same problem. The solution I've found was to set  
ecutrho = 4*ecutwfc. Hope this helps!

Claudio

-- 
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Cl?udio A. Perottoni

Universidade de Caxias do Sul
Centro de Ci?ncias Exatas e Tecnologia
Rua Francisco Get?lio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
Phone: +55 54 3218 2100 ext. 2607
http://www.ucs.br/ccet/defq/caperott/
*


On 12/22/2009 12:50 PM, ali kazempour wrote:
>
> Ali Kazempour
>
>
>
>
> Fritz-Haber-Institut fax : ++49-30-8413 4701
> der Max-Planck-Gesellschaft
> Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
> D-14 195 Berlin-Dahlem / German
>
>
> - Forwarded Message 
> *From:* ali kazempour 
> *To:* pw 
> *Sent:* Tue, December 22, 2009 12:13:30 PM
> *Subject:* pbe0 problem
>
>
> Dear all
> for noncubic cell ,in EXX calculation How we can choose the nq points?
> For TiO2 I used this input file but the code stop in midway without  
> any message? and it didn't print total energy?
> 
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir = './',
> prefix='tio2'
> outdir='/p5/batch/kazempou/'
> /
> 
> ibrav = 6,
> celldm(1) = 8.79,
> celldm(3) = 0.639,
> nat = 6,
> ntyp = 2,
> ecutwfc = 25 ,
> ecutrho = 400 , input_dft='pbe0', nqx1 = 2, nqx2 = 2, nqx3 = 4,
> /
> 
> diagonalization='david',
> conv_thr = 1.0d-4
> mixing_beta = 0.5,
> /
> ATOMIC_SPECIES
> Ti 47.86700 ti.optgga2.fhi.UPF
> O 15.99940 o.optgga1.fhi.UPF
> ATOMIC_POSITIONS crystal
> Ti 0.0 0.0 0.0
> Ti 0.5 0.5 0.5
> O 0.305131381 0.305131381 0.0
> O -0.305131381 -0.305131381 0.0
> O 0.805131381 0.194868619 0.5
> O 0.194868619 0.805131381 0.5
> K_POINTS automatic
> 2 2 4 1 1 1
> --
> output file
>
>
>
>
>
>
> total cpu time spent up to now is 1.60 secs
>
> total energy = -355.97704102 Ry
> Harris-Foulkes estimate = -355.97835356 Ry
> estimated scf accuracy < 0.00523443 Ry
>
> iteration # 5 ecut= 25.00 Ry beta=0.50
> Davidson diagonalization with overlap
> ethr = 1.09E-05, avg # of iterations = 4.0
>
> total cpu time spent up to now is 1.84 secs
>
> total energy = -355.97795182 Ry
> Harris-Foulkes estimate = -355.97903987 Ry
> estimated scf accuracy < 0.00242696 Ry
>
> iteration # 6 ecut= 25.00 Ry beta=0.50
> Davidson diagonalization with overlap
> ethr = 5.06E-06, avg # of iterations = 3.0
>
> total cpu time spent up to now is 2.02 secs
>
> End of self-consistent calculation
>
> k = 0.2500 0.2500 0.1956 ( 920 PWs) bands (ev):
>
> -50.3131 -50.2750 -26.6056 -26.5256 -26.5170 -26.5064 -26.4805 -26.4632
> -9.2828 -8.6924 -8.2771 -8.1594 4.0836 4.7890 5.3145 5.8431
> 6.1571 6.8145 7.1870 7.4771 7.7110 8.6006 8.7972 9.2575
>
> k = 0.2500 0.2500 0.5869 ( 908 PWs) bands (ev):
>
> -50.2617 -50.2509 -26.7111 -26.6144 -26.5061 -26.4959 -26.4896 -26.4409
> -8.7021 -8.4646 -8.4175 -8.2262 4.7053 5.0674 5.0763 5.4017
> 6.0629 6.5874 7.1698 7.2399 7.5577 8.4242 8.4760 9.0196
> 0.892062058076385500 0.892062058076385500
> EXX divergence ( 2)= -108.3050 0.4000
> exx_div : 0.01s CPU
> ! EXXALFA SET TO 0.25
>
>
>
>
>
> thanks a lot
>
>
>
>
> Ali Kazempour
>
>
> Fritz-Haber-Institut fax : ++49-30-8413 4701
> der Max-Planck-Gesellschaft
> Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
> D-14 195 Berlin-Dahlem / German
>
>
>
>
>
> ___
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