[QE-users] Units of tr2_ph and |ddv_scf]^2
Dear Quantum Espresso community, I have a quick but possibly stupid question; what are the units of the phonon scf threshold /tr2_ph /and /|ddv_scf|^2/, respectively? Are they Ry^2? Best regards, Noé Mascello ETH Zurich ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Fwd: [Pw_forum] how to collect dvscf files?
This was meant as a reply to this thread:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33771.html
Sorry about that.
_<https://www.mail-archive.com/search?l=users@lists.quantum-espresso.org=from:%22Lorenzo+Paulatto%22>_
Am 08.11.2018 um 18:29 schrieb Noé Mascello:
Hello
I had the same problem i.e. combining the dvscf files of calculations
that were split into calculations of irreducible representations.
Since there was no conclusion, I just wanted to say that the solution
as suggested by Lorenzo Paulatto works. I have attached a small script
below that can be used as inspiration if confroted with the same
problem. It should work for any general case. I have checked the
integrity of the combined dvscf files by running EPW calculations with
them and comparing the results to a case where the phonon calculations
have not been split into calculations of irreducible representations.
This yielded the same results. The dvscf files are however different
to the dvscf files obtained when the calculation is not split into
calculation of irreducible q-points or not split at all. I don't quite
understand that and one should probably check it oneself.
Cheers,
Noé Mascello
ETH Zurich
_
#!/bin/bash
#You need to run the script in the directory where the '_ph0'
directory of the collected phonon calculations is located.
#Furthermore the directories of the separate phonon calculations are
named 'q${q}_r${r}' where ${q} is the number of the irreducible
q-point and ${r} is the number of a corresponding representation.
pf="prefix"
#get the number of irreducible q-points and representations
irr_qs=$(grep q-points ph_start.out | tail -n1 | grep -o [0-9]*)
for ((i=0; i < irr_qs; i++))
do
q=$((i+1))
irreps_el=$(grep -A1 "_ph0/${pf}.phsave/patterns.${q}.xml | tail -n1)
irreps[$i]=$irreps_el
done
#combine the dvscf1 files bytewise for every q-point
for ((q=1; q <= irr_qs; q++))
do
i=$((q-1))
size_new=0
size_old=0
touch dvscf1_old
for ((r=1; r <= irreps[i]; r++))
do
if ((q==1))
then
size_new=$(ls -l q1_r${r}/_ph0/${pf}.dvscf1 | awk '{print $5}')
_count=$((size_new - size_old))
_skip=$((size_new - _count))
size_old=$size_new
dd if=q1_r${r}/_ph0/${pf}.dvscf1 of=dvscf1_temp skip=$_skip
count=$_count iflag=skip_bytes,count_bytes
cat dvscf1_old dvscf1_temp > dvscf1_new
mv dvscf1_new dvscf1_old
else
size_new=$(ls -l q${q}_r${r}/_ph0/${pf}.q_${q}/${pf}.dvscf1 | awk
'{print $5}')
_count=$((size_new - size_old))
_skip=$((size_new - _count))
size_old=$size_new
dd if=q${q}_r${r}/_ph0/{pf}.q_${q}/${pf}.dvscf1 of=dvscf1_temp
skip=$_skip count=$_count iflag=skip_bytes,count_bytes
cat dvscf1_old dvscf1_temp > dvscf1_new
mv dvscf1_new dvscf1_old
fi
done
#move the combined dvscf files to the right location
if ((q==1))
then
mv dvscf1_old _ph0/${pf}.dvscf1
else
if [ ! -d _ph0/{pf}.q_${q} ]
then
mkdir _ph0/${pf}.q_${q}
fi
mv dvscf1_old _ph0/${pf}.q_${q}/{pf}.dvscf1
fi
done
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[QE-users] Fwd: [Pw_forum] how to collect dvscf files?
Hello
I had the same problem i.e. combining the dvscf files of calculations
that were split into calculations of irreducible representations. Since
there was no conclusion, I just wanted to say that the solution as
suggested by Lorenzo Paulatto works. I have attached a small script
below that can be used as inspiration if confroted with the same
problem. It should work for any general case. I have checked the
integrity of the combined dvscf files by running EPW calculations with
them and comparing the results to a case where the phonon calculations
have not been split into calculations of irreducible representations.
This yielded the same results. The dvscf files are however different to
the dvscf files obtained when the calculation is not split into
calculation of irreducible q-points or not split at all. I don't quite
understand that and one should probably check it oneself.
Cheers,
Noé Mascello
ETH Zurich
_
#!/bin/bash
#You need to run the script in the directory where the '_ph0' directory
of the collected phonon calculations is located.
#Furthermore the directories of the separate phonon calculations are
named 'q${q}_r${r}' where ${q} is the number of the irreducible q-point
and ${r} is the number of a corresponding representation.
pf="prefix"
#get the number of irreducible q-points and representations
irr_qs=$(grep q-points ph_start.out | tail -n1 | grep -o [0-9]*)
for ((i=0; i < irr_qs; i++))
do
q=$((i+1))
irreps_el=$(grep -A1 "_ph0/${pf}.phsave/patterns.${q}.xml | tail -n1)
irreps[$i]=$irreps_el
done
#combine the dvscf1 files bytewise for every q-point
for ((q=1; q <= irr_qs; q++))
do
i=$((q-1))
size_new=0
size_old=0
touch dvscf1_old
for ((r=1; r <= irreps[i]; r++))
do
if ((q==1))
then
size_new=$(ls -l q1_r${r}/_ph0/${pf}.dvscf1 | awk '{print $5}')
_count=$((size_new - size_old))
_skip=$((size_new - _count))
size_old=$size_new
dd if=q1_r${r}/_ph0/${pf}.dvscf1 of=dvscf1_temp skip=$_skip
count=$_count iflag=skip_bytes,count_bytes
cat dvscf1_old dvscf1_temp > dvscf1_new
mv dvscf1_new dvscf1_old
else
size_new=$(ls -l q${q}_r${r}/_ph0/${pf}.q_${q}/${pf}.dvscf1 | awk
'{print $5}')
_count=$((size_new - size_old))
_skip=$((size_new - _count))
size_old=$size_new
dd if=q${q}_r${r}/_ph0/{pf}.q_${q}/${pf}.dvscf1 of=dvscf1_temp
skip=$_skip count=$_count iflag=skip_bytes,count_bytes
cat dvscf1_old dvscf1_temp > dvscf1_new
mv dvscf1_new dvscf1_old
fi
done
#move the combined dvscf files to the right location
if ((q==1))
then
mv dvscf1_old _ph0/${pf}.dvscf1
else
if [ ! -d _ph0/{pf}.q_${q} ]
then
mkdir _ph0/${pf}.q_${q}
fi
mv dvscf1_old _ph0/${pf}.q_${q}/{pf}.dvscf1
fi
done
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Re: [QE-users] Error in ph.x: wrong representation
Thank you. I had to use 'cg' because I was running into problems during
EPW calculations if I used Davidson.
Am 26.09.2018 um 09:18 schrieb Paolo Giannozzi:
Please see here: https://gitlab.com/QEF/q-e/issues/64 . Workaround:
use Wyckoff positions if you know them. Thank you for reporting this
problem
Paolo
PS: don't use 'cg' unless you have good reasons to: it is usually much
slower than Davidson
On Tue, Sep 25, 2018 at 12:24 PM, Noé Mascello <mailto:m...@student.ethz.ch>> wrote:
Hi Paolo
It should be P4/ncc (#130). I checked it with FINDSYM from the
ISOTROPY suite.
Regards,
Noé
Am 25.09.2018 um 10:38 schrieb Paolo Giannozzi:
It might be yet another case of "quasi-symmetric" system. What is
the expected symetry group of your material?
Paolo
On Mon, Sep 24, 2018 at 12:07 AM, Noé Mascello
mailto:m...@student.ethz.ch>> wrote:
Dear Quantum Espresso community,
I have a structure where the phonon calculation for a single
irreducible q-point fails (it works for all other q-points),
rendering the error:
/Error in routine set_irr_sym_new/
/wrong representation/
I am using version 6.2.1.
I've seen that this problem has come up before but there
wasn't always a working solution for it.
I have tried increasing the threshold which sends the error
in set_irr_sym.f90 as sometimes suggested.
I have also tried generating different random matrices
(created by random_matrix_new()) by changing the random
number generator seed, using uniformly distributed numbers
and using normally distributed random numbers with different
mean value and variance. Unfortunately, I always get the same
error at this q-point. I also had no success with changing all
atom positions slightly.
I'd be thankful for any other suggestions.
Cheers,
Noé Mascello
ETH Zurich
scf input
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'P4ncc_00'
pseudo_dir = '/pps'
outdir = './'
/
ibrav = 6
A = 5.28231
B = 5.28231
C = 7.84336
cosAB = 0
cosAC = 0
cosBC = 0
nat = 16
ntyp = 2
ecutwfc = 90
occupations = 'smearing'
degauss = 7.35d-4
/
conv_thr = 1.0d-8
diagonalization = 'cg'
/
ATOMIC_SPECIES
W 183.84 W_ONCV_PBE-1.1.upf
O 15.9994 O_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS crystal
W 0.25000 0.25000 0.21969
W 0.74977 0.74977 0.78031
W 0.74977 0.74977 0.280300031
W 0.25000 0.25000 0.719699969
O 0.25000 0.25000 0.493539985
O 0.74977 0.74977 0.506460015
O 0.74977 0.74977 0.006460011
O 0.25000 0.25000 0.993540015
O 0.460340007 0.539659993 0.25000
O 0.539659993 0.460340007 0.74985
O 0.039660007 0.960340007 0.25000
O 0.960340007 0.039659976 0.74985
O 0.960340007 0.460340007 0.25000
O 0.039659976 0.539659993 0.74985
O 0.539659993 0.039660007 0.25000
O 0.460340007 0.960340007 0.74985
K_POINTS automatic
8 8 6 0 0 0
___
ph.x input (2nd q-point):
prefix = 'P4ncc_00'
outdir = './q2'
fildyn = 'P4ncc_00.dyn'
fildvscf = 'dvscf'
ldisp = .true.
nq1 = 4
nq2 = 4
nq3 = 3
asr = .true.
tr2_ph = 1.0d-14
start_q = 2
last_q = 2
recover = .true.
search_sym = .false.
/
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--
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
___
users
Re: [QE-users] Error in ph.x: wrong representation
Hi Paolo
It should be P4/ncc (#130). I checked it with FINDSYM from the ISOTROPY
suite.
Regards,
Noé
Am 25.09.2018 um 10:38 schrieb Paolo Giannozzi:
It might be yet another case of "quasi-symmetric" system. What is the
expected symetry group of your material?
Paolo
On Mon, Sep 24, 2018 at 12:07 AM, Noé Mascello <mailto:m...@student.ethz.ch>> wrote:
Dear Quantum Espresso community,
I have a structure where the phonon calculation for a single
irreducible q-point fails (it works for all other q-points),
rendering the error:
/Error in routine set_irr_sym_new/
/wrong representation/
I am using version 6.2.1.
I've seen that this problem has come up before but there wasn't
always a working solution for it.
I have tried increasing the threshold which sends the error in
set_irr_sym.f90 as sometimes suggested.
I have also tried generating different random matrices (created by
random_matrix_new()) by changing the random number generator seed,
using uniformly distributed numbers
and using normally distributed random numbers with different mean
value and variance. Unfortunately, I always get the same error at
this q-point. I also had no success with changing all
atom positions slightly.
I'd be thankful for any other suggestions.
Cheers,
Noé Mascello
ETH Zurich
scf input
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'P4ncc_00'
pseudo_dir = '/pps'
outdir = './'
/
ibrav = 6
A = 5.28231
B = 5.28231
C = 7.84336
cosAB = 0
cosAC = 0
cosBC = 0
nat = 16
ntyp = 2
ecutwfc = 90
occupations = 'smearing'
degauss = 7.35d-4
/
conv_thr = 1.0d-8
diagonalization = 'cg'
/
ATOMIC_SPECIES
W 183.84 W_ONCV_PBE-1.1.upf
O 15.9994 O_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS crystal
W 0.25000 0.25000 0.21969
W 0.74977 0.74977 0.78031
W 0.74977 0.74977 0.280300031
W 0.25000 0.25000 0.719699969
O 0.25000 0.25000 0.493539985
O 0.74977 0.74977 0.506460015
O 0.74977 0.74977 0.006460011
O 0.25000 0.25000 0.993540015
O 0.460340007 0.539659993 0.25000
O 0.539659993 0.460340007 0.74985
O 0.039660007 0.960340007 0.25000
O 0.960340007 0.039659976 0.74985
O 0.960340007 0.460340007 0.25000
O 0.039659976 0.539659993 0.74985
O 0.539659993 0.039660007 0.25000
O 0.460340007 0.960340007 0.74985
K_POINTS automatic
8 8 6 0 0 0
___
ph.x input (2nd q-point):
prefix = 'P4ncc_00'
outdir = './q2'
fildyn = 'P4ncc_00.dyn'
fildvscf = 'dvscf'
ldisp = .true.
nq1 = 4
nq2 = 4
nq3 = 3
asr = .true.
tr2_ph = 1.0d-14
start_q = 2
last_q = 2
recover = .true.
search_sym = .false.
/
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<https://lists.quantum-espresso.org/mailman/listinfo/users>
--
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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