date:20211218

[QE-users] Error in electron phonon calculation

2021-12-18 Thread Mayuri Bora

Dear QE users,

I am trying to calculate the electron-phonon coupling parameter for
semimetal-ferromagnet semiconductor system in QE-6.7 with 22 no.of atoms
in the unit cell for 4 4 1 q points. Initially the calculation runs upto 2
q-point but when it stops then i have given the recover = .true. so that
it restart from the previously stopped q point. In this regard, i have
found an error of

Saving dvscf to file. Distribute only q points, not irreducible
represetations.
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
ers@lists.quantum-espresso.orgarning: file closed at level 1 with tag Root
open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found

Error in routine lint (6):
 cannot locate  k point  xk

May I know what is the reason behind this error.

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] QE v.6.8 installation on M1 mac

2021-12-18 Thread Viejay Ordillo

Dear QE users,
I've been trying to install quantum espresso v.6.8 on my mac computer (M1
chip), but I keep getting errors along the process. Configuring with
*./configure
CPP="gcc -E" *was successful. However, when I tried to use *make all *command,
it threw me this error:
checking build system type... Invalid configuration
`aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized
configure: error: /bin/sh ./config/config.sub aarch64-apple-darwin20.6.0
failed
if test -d src/ ; then \
( cd src/ ; make ) ; fi
make[3]: *** No rule to make target `device_auxfunc_mod.o', needed by
`deviceXlib_mod.o'. Stop.
make[2]: *** [libsrc] Error 2
make[1]: *** [libcuda_devxlib] Error 2
make: *** [libcuda] Error 2
I found a similar case from QE mailing list threads (
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg41460.html
).
I followed the instructions from there but in the end, I was still met with
an error like this:
mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW -D__MPI
-I/Users/houtarou/qe-6.8//external/devxlib/src
-I/Users/houtarou/qe-6.8//include -I/Users/houtarou/qe-6.8//FoX/finclude
-I../UtilXlib -I../external/devxlib/src -c virtual_v2.f90
mpif90 -g -o virtual_v2.x virtual_v2.o libupf.a -L/usr/local/lib -llapack
-lblas -lblas
Undefined symbols for architecture arm64:
"___mp_MOD_mp_sum_rm", referenced from:
_init_us_0_ in libupf.a(init_us_0.o)
"___mp_MOD_mp_sum_rt", referenced from:
_init_us_0_ in libupf.a(init_us_0.o)
"___mp_MOD_mp_sum_rv", referenced from:
_init_us_0_ in libupf.a(init_us_0.o)
"_divide_", referenced from:
_init_us_0_ in libupf.a(init_us_0.o)
"_start_clock_", referenced from:
_init_us_0_ in libupf.a(init_us_0.o)
"_stop_clock_", referenced from:
_init_us_0_ in libupf.a(init_us_0.o)
ld: symbol(s) not found for architecture arm64
collect2: error: ld returned 1 exit status
make[1]: *** [virtual_v2.x] Error 1
make: *** [libupf] Error 1
There's no update from the thread until now. I don't know how to move
forward. I hope you could help with this. Thank you.
Regards,
Viejay Ordillo
Graduate Student
University of the Philippines Diliman
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[QE-users] Eigenvectors exchange needed 13 19: message in phonon output.

2021-12-18 Thread Pooja Vyas

Dear users,
I'm running a phonon calculation for the following script. The output file
has a message which states "Eigenvectors exchange needed". Can I know what
this means? Unfortunately, no such query was posted/answered earlier on the
forum so any related help is appreciated.
Input:
&control
calculation = 'scf',
prefix = '176.83368'
tprnfor=.true.
tstress=.true.
outdir = '/home/'
pseudo_dir = '/home/'
 /
 &system
ibrav =  0,
nat =  20,
ntyp = 3,
ecutwfc = 80,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr =  1.0d-12
/

ATOMIC_SPECIES
   Ca 40.078  Ca.pz-spn-kjpaw_psl.1.0.0.UPF
   Si 28.0855 Si.pz-n-kjpaw_psl.0.1.UPF
O 15.999   O.pz-n-kjpaw_psl.0.1.UPF

K_POINTS (automatic)
   4 4 4 1 1 1

CELL_PARAMETERS (angstrom)
   4.977117627   0.0   0.0
  -0.0   4.977117627   0.0
   0.0   0.0   7.138536283

ATOMIC_POSITIONS (crystal)
Ca0.000.500.250184
Ca0.000.500.749816
Ca0.500.000.250184
Ca0.500.000.749816
Si0.000.00   -0.00
Si0.000.000.50
Si0.500.500.50
Si0.500.50   -0.00
O 0.22199202190.27800797990.00
O 0.77800794810.7219920501   -0.00
O 0.72199205010.22199202190.00
O 0.27800797990.77800794810.00
O 0.77800794290.27800797360.50
O 0.22199202710.72199205640.50
O 0.27800797360.22199202710.50
O 0.72199205640.77800794290.50
O 0.000.000.250059
O 0.000.000.749941
O 0.500.500.749931
O 0.500.500.250069

---
&inputph
   tr2_ph=1.0d-12,
   prefix='176.83368',
   fildyn='176.83368.dyn',
   ldisp=.TRUE.
   nq1=2, nq2=2, nq3=2,
/

&input
  fildyn='176.83368.dyn',
  zasr='simple',
  flfrc='176.83368.fc'
/


Section of output where message appears:

 Dynamical matrices for ( 2, 2, 2)  uniform grid of q-points
 (   6 q-points):
   N xq(1) xq(2) xq(3)
   1   0.0   0.0   0.0
   2   0.0   0.0  -0.348609115
   3   0.0  -0.5   0.0
   4   0.0  -0.5  -0.348609115
   5  -0.5  -0.5   0.0
   6  -0.5  -0.5  -0.348609115
Eigenvectors exchange needed   13   19
Eigenvectors exchange needed   15   21
Eigenvectors exchange needed   17   23
Eigenvectors exchange needed   19   20
Eigenvectors exchange needed   21   22
Eigenvectors exchange needed   23   24
Eigenvectors exchange needed   37   49
Eigenvectors exchange needed   39   51
Eigenvectors exchange needed   41   53
Eigenvectors exchange needed   43   55
Eigenvectors exchange needed   45   57
Eigenvectors exchange needed   47   59
Eigenvectors exchange needed   49   50
Eigenvectors exchange needed   51   52
Eigenvectors exchange needed   53   54
Eigenvectors exchange needed   55   56
Eigenvectors exchange needed   57   58
Eigenvectors exchange needed   59   60
Eigenvectors exchange needed   13   22
Eigenvectors exchange needed   15   24
Eigenvectors exchange needed   17   26
Eigenvectors exchange needed   19   28
Eigenvectors exchange needed   21   30
Eigenvectors exchange needed   23   30
Eigenvectors exchange needed   25   30
Eigenvectors exchange needed   27   30
Eigenvectors exchange needed   29   30
Eigenvectors exchange needed   43   52
Eigenvectors exchange needed   45   54
Eigenvectors exchange needed   47   56
Eigenvectors exchange needed   49   58
Eigenvectors exchange needed   51   60
Eigenvectors exchange needed   53   60
Eigenvectors exchange needed   55   60
Eigenvectors exchange needed   57   60
Eigenvectors exchange needed   59   60
Eigenvectors exchange needed   15   20
Eigenvectors exchange needed   17   22
Eigenvectors exchange needed   19   24
Eigenvectors exchange needed   21   24
Eigenvectors exchange needed   23   24
Eigenvectors exchange needed   39   50
Eigenvectors exchange needed   41   52
Eigenvectors exchange needed   43   54
Eigenvectors exchange needed   45   56
Eigenvectors exchange needed   47   58
Eigenvectors exchange needed   49   60
Eigenvectors exchange needed   51   60
Eigenvectors exchange needed   53   60
Eigenvectors exchange needed   55   60
Eigenvectors exchange needed   57

Re: [QE-users] QE v.6.8 installation on M1 mac

2021-12-18 Thread Paolo Giannozzi

Unless you need the "virtual_v2.x" executable, just "touch
upflib/virtual_v2.x". Explanations in commit e7f62601, Sep. 24

Paolo

On Sat, Dec 18, 2021 at 12:20 PM Viejay Ordillo  wrote:

> Dear QE users,
> I've been trying to install quantum espresso v.6.8 on my mac computer (M1
> chip), but I keep getting errors along the process. Configuring with 
> *./configure
> CPP="gcc -E" *was successful. However, when I tried to use *make all *command,
> it threw me this error:
> checking build system type... Invalid configuration
> `aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized
> configure: error: /bin/sh ./config/config.sub aarch64-apple-darwin20.6.0
> failed
> if test -d src/ ; then \
> ( cd src/ ; make ) ; fi
> make[3]: *** No rule to make target `device_auxfunc_mod.o', needed by
> `deviceXlib_mod.o'. Stop.
> make[2]: *** [libsrc] Error 2
> make[1]: *** [libcuda_devxlib] Error 2
> make: *** [libcuda] Error 2
> I found a similar case from QE mailing list threads (
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg41460.html
> ).
> I followed the instructions from there but in the end, I was still met with
> an error like this:
> mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW -D__MPI
> -I/Users/houtarou/qe-6.8//external/devxlib/src
> -I/Users/houtarou/qe-6.8//include -I/Users/houtarou/qe-6.8//FoX/finclude
> -I../UtilXlib -I../external/devxlib/src -c virtual_v2.f90
> mpif90 -g -o virtual_v2.x virtual_v2.o libupf.a -L/usr/local/lib -llapack
> -lblas -lblas
> Undefined symbols for architecture arm64:
> "___mp_MOD_mp_sum_rm", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "___mp_MOD_mp_sum_rt", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "___mp_MOD_mp_sum_rv", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "_divide_", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "_start_clock_", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "_stop_clock_", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> ld: symbol(s) not found for architecture arm64
> collect2: error: ld returned 1 exit status
> make[1]: *** [virtual_v2.x] Error 1
> make: *** [libupf] Error 1
> There's no update from the thread until now. I don't know how to move
> forward. I hope you could help with this. Thank you.
> Regards,
> Viejay Ordillo
> Graduate Student
> University of the Philippines Diliman
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[QE-users] Infinity values in epsi and epsr files

2021-12-18 Thread Olga Sedelnikova

Dear quantum espresso experts,

I tried to estimate ONCV PP for graphene band structure and dielectric
tensor calculations. Bands and DOS were good, however, epsilon.x returned
epsi.dat and epsr.dat files with infinity values.
I used options nosym[=.true. and noinv=.true. for nscf calculations.
ibrav=0 option was used because I need to enlarge unit cells in x and y
directions independently of each other for further calculations.
I am attaching the input file with the mail.


I really appreciate any help you can provide.
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS


eps
Description: Binary data


eps.out
Description: Binary data


nscf
Description: Binary data


scf
Description: Binary data
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Re: [QE-users] Infinity values in epsi and epsr files

2021-12-18 Thread Lorenzo Paulatto

Dear Olga,
graphene is a metal, and should be treated as such: set a finite amount of 
smearing. Also, your cutoff is probably too small, your k-points grid is 
definitely too coarse (especially to compute higher order properties such es 
dielectric constants), I would use 32x32x1. The conv_thr is several orders of 
magnitude too large to have a reasonable result in any non-variational quantity 
(i.e. anything except total energy).

I also think that epsilon.x does a standard perturbation theory calculation, 
which requires a large amount of empty bands to converge (but I may be wrong).
regards
--
Lorenzo Paulatto - Paris
On Dec 18 2021, at 4:36 pm, Olga Sedelnikova  wrote:
> Dear quantum espresso experts,
>
> I tried to estimate ONCV PP for graphene band structure and dielectric tensor 
> calculations. Bands and DOS were good, however, epsilon.x returned epsi.dat 
> and epsr.dat files with infinity values.
> I used options nosym[=.true. and noinv=.true. for nscf calculations. ibrav=0 
> option was used because I need to enlarge unit cells in x and y directions 
> independently of each other for further calculations.
> I am attaching the input file with the mail.
>
>
> I really appreciate any help you can provide.
> Olga Sedelnikova
> Nikolaev Institute of Inorganic Chemistry of SB RAS
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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[QE-users] Infinity values in epsi and epsr files

2021-12-18 Thread Olga Sedelnikova

Dear Lorenzo,
thank you for your answer.
Now I restarted scf file I attached previously and got a message from pw.x:
"Note: The following floating-point exceptions are signalling:
IEEE_DENORMAL". Probably, it is the reason for m problem with epsilon.x?
What can I do about it?
Previously I used C.pz-vbc.UPF with the same scf, nscf and eps files, this
error has never appeared.
Thank you in advance,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS
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Re: [QE-users] Infinity values in epsi and epsr files

2021-12-18 Thread Paolo Giannozzi

On Sat, Dec 18, 2021 at 4:59 PM Olga Sedelnikova 
wrote:

 "Note: The following floating-point exceptions are signalling:
> IEEE_DENORMAL".
>
Probably, it is the reason for m problem with epsilon.x?
>

no


> What can I do about it?
>

nothing, because there is no need to do anything.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] QE v.6.8 installation on M1 mac

2021-12-18 Thread Ye Luo

Could you try CMake?
https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system
Ye
===
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory


On Sat, Dec 18, 2021 at 5:20 AM Viejay Ordillo  wrote:

> Dear QE users,
> I've been trying to install quantum espresso v.6.8 on my mac computer (M1
> chip), but I keep getting errors along the process. Configuring with 
> *./configure
> CPP="gcc -E" *was successful. However, when I tried to use *make all *command,
> it threw me this error:
> checking build system type... Invalid configuration
> `aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized
> configure: error: /bin/sh ./config/config.sub aarch64-apple-darwin20.6.0
> failed
> if test -d src/ ; then \
> ( cd src/ ; make ) ; fi
> make[3]: *** No rule to make target `device_auxfunc_mod.o', needed by
> `deviceXlib_mod.o'. Stop.
> make[2]: *** [libsrc] Error 2
> make[1]: *** [libcuda_devxlib] Error 2
> make: *** [libcuda] Error 2
> I found a similar case from QE mailing list threads (
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg41460.html
> ).
> I followed the instructions from there but in the end, I was still met with
> an error like this:
> mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW -D__MPI
> -I/Users/houtarou/qe-6.8//external/devxlib/src
> -I/Users/houtarou/qe-6.8//include -I/Users/houtarou/qe-6.8//FoX/finclude
> -I../UtilXlib -I../external/devxlib/src -c virtual_v2.f90
> mpif90 -g -o virtual_v2.x virtual_v2.o libupf.a -L/usr/local/lib -llapack
> -lblas -lblas
> Undefined symbols for architecture arm64:
> "___mp_MOD_mp_sum_rm", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "___mp_MOD_mp_sum_rt", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "___mp_MOD_mp_sum_rv", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "_divide_", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "_start_clock_", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> "_stop_clock_", referenced from:
> _init_us_0_ in libupf.a(init_us_0.o)
> ld: symbol(s) not found for architecture arm64
> collect2: error: ld returned 1 exit status
> make[1]: *** [virtual_v2.x] Error 1
> make: *** [libupf] Error 1
> There's no update from the thread until now. I don't know how to move
> forward. I hope you could help with this. Thank you.
> Regards,
> Viejay Ordillo
> Graduate Student
> University of the Philippines Diliman
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Re: [QE-users] QE v.6.8 installation on M1 mac

2021-12-18 Thread Ye Luo

Also make sure you have a clean source directory before you start. Module
files built previously may cause troubles.
Ye
===
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory


On Sat, Dec 18, 2021 at 11:10 AM Ye Luo  wrote:

> Could you try CMake?
> https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system
> Ye
> ===
> Ye Luo, Ph.D.
> Computational Science Division & Leadership Computing Facility
> Argonne National Laboratory
>
>
> On Sat, Dec 18, 2021 at 5:20 AM Viejay Ordillo 
> wrote:
>
>> Dear QE users,
>> I've been trying to install quantum espresso v.6.8 on my mac computer (M1
>> chip), but I keep getting errors along the process. Configuring with 
>> *./configure
>> CPP="gcc -E" *was successful. However, when I tried to use *make all 
>> *command,
>> it threw me this error:
>> checking build system type... Invalid configuration
>> `aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized
>> configure: error: /bin/sh ./config/config.sub aarch64-apple-darwin20.6.0
>> failed
>> if test -d src/ ; then \
>> ( cd src/ ; make ) ; fi
>> make[3]: *** No rule to make target `device_auxfunc_mod.o', needed by
>> `deviceXlib_mod.o'. Stop.
>> make[2]: *** [libsrc] Error 2
>> make[1]: *** [libcuda_devxlib] Error 2
>> make: *** [libcuda] Error 2
>> I found a similar case from QE mailing list threads (
>> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg41460.html
>> ).
>> I followed the instructions from there but in the end, I was still met with
>> an error like this:
>> mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW -D__MPI
>> -I/Users/houtarou/qe-6.8//external/devxlib/src
>> -I/Users/houtarou/qe-6.8//include -I/Users/houtarou/qe-6.8//FoX/finclude
>> -I../UtilXlib -I../external/devxlib/src -c virtual_v2.f90
>> mpif90 -g -o virtual_v2.x virtual_v2.o libupf.a -L/usr/local/lib -llapack
>> -lblas -lblas
>> Undefined symbols for architecture arm64:
>> "___mp_MOD_mp_sum_rm", referenced from:
>> _init_us_0_ in libupf.a(init_us_0.o)
>> "___mp_MOD_mp_sum_rt", referenced from:
>> _init_us_0_ in libupf.a(init_us_0.o)
>> "___mp_MOD_mp_sum_rv", referenced from:
>> _init_us_0_ in libupf.a(init_us_0.o)
>> "_divide_", referenced from:
>> _init_us_0_ in libupf.a(init_us_0.o)
>> "_start_clock_", referenced from:
>> _init_us_0_ in libupf.a(init_us_0.o)
>> "_stop_clock_", referenced from:
>> _init_us_0_ in libupf.a(init_us_0.o)
>> ld: symbol(s) not found for architecture arm64
>> collect2: error: ld returned 1 exit status
>> make[1]: *** [virtual_v2.x] Error 1
>> make: *** [libupf] Error 1
>> There's no update from the thread until now. I don't know how to move
>> forward. I hope you could help with this. Thank you.
>> Regards,
>> Viejay Ordillo
>> Graduate Student
>> University of the Philippines Diliman
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Infinity values in epsi and epsr files

2021-12-18 Thread Lorenzo Paulatto

Note: The following floating-point exceptions are signalling: IEEE_DENORMAL

It is not an error, not a message from quantum espresso, it is a message 
generated by some math library indicating that a denormal number has appeared 
during a calculation: https://en.wikipedia.org/wiki/Subnormal_number 
(https://link.getmailspring.com/link/1b578977-73e6-471f-910f-ec0f58f7c...@getmailspring.com/0?redirect=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FSubnormal_number&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
regards
--
Lorenzo Paulatto - Paris
On Dec 18 2021, at 5:05 pm, Olga Sedelnikova  wrote:
> Dear Lorenzo,
> thank you for your answer.
> Now I restarted scf file I attached previously and got a message from pw.x: 
> "Note: The following floating-point exceptions are signalling: 
> IEEE_DENORMAL". Probably, it is the reason for m problem with epsilon.x? What 
> can I do about it?
> Previously I used C.pz-vbc.UPF with the same scf, nscf and eps files, this 
> error has never appeared.
> Thank you in advance,
> Olga Sedelnikova
> Nikolaev Institute of Inorganic Chemistry of SB RAS
>
>
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] QE v.6.8 installation on M1 mac

2021-12-18 Thread Viejay Ordillo

Dear Ye,

Thank you for the advice. I followed the instructions from the link you
provided for CMake installation and while running CTests, it returned me
this error:

Program received signal SIGBUS: Access to an undefined portion of a memory
object.


Backtrace for this error:

#0  0x100e189b7

#1  0x100e17a4b

#2  0x19a7b2c43

#3  0x100a43c7b

--

Primary job  terminated normally, but 1 process returned

a non-zero exit code. Per user-direction, the job has been aborted.

--

--

mpiexec noticed that process rank 0 with PID 0 on node Mr-Holmes exited on
signal 10 (Bus error: 10).

--



95% tests passed, 1 tests failed out of 21


Label Time Summary:

unit=  17.16 sec*proc (21 tests)


Total Test time (real) =   2.65 sec


The following tests FAILED:

19 - test_qe_lapack_zdotc (Failed)

Errors while running CTest

Is this something to worry about? Or I can ignore this and proceed with the
installation?

Viejay

On Sun, Dec 19, 2021 at 1:15 AM Ye Luo  wrote:

> Also make sure you have a clean source directory before you start. Module
> files built previously may cause troubles.
> Ye
> ===
> Ye Luo, Ph.D.
> Computational Science Division & Leadership Computing Facility
> Argonne National Laboratory
>
>
> On Sat, Dec 18, 2021 at 11:10 AM Ye Luo  wrote:
>
>> Could you try CMake?
>> https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system
>> Ye
>> ===
>> Ye Luo, Ph.D.
>> Computational Science Division & Leadership Computing Facility
>> Argonne National Laboratory
>>
>>
>> On Sat, Dec 18, 2021 at 5:20 AM Viejay Ordillo 
>> wrote:
>>
>>> Dear QE users,
>>> I've been trying to install quantum espresso v.6.8 on my mac computer
>>> (M1 chip), but I keep getting errors along the process. Configuring with 
>>> *./configure
>>> CPP="gcc -E" *was successful. However, when I tried to use *make all 
>>> *command,
>>> it threw me this error:
>>> checking build system type... Invalid configuration
>>> `aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized
>>> configure: error: /bin/sh ./config/config.sub aarch64-apple-darwin20.6.0
>>> failed
>>> if test -d src/ ; then \
>>> ( cd src/ ; make ) ; fi
>>> make[3]: *** No rule to make target `device_auxfunc_mod.o', needed by
>>> `deviceXlib_mod.o'. Stop.
>>> make[2]: *** [libsrc] Error 2
>>> make[1]: *** [libcuda_devxlib] Error 2
>>> make: *** [libcuda] Error 2
>>> I found a similar case from QE mailing list threads (
>>> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg41460.html
>>> ).
>>> I followed the instructions from there but in the end, I was still met with
>>> an error like this:
>>> mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW -D__MPI
>>> -I/Users/houtarou/qe-6.8//external/devxlib/src
>>> -I/Users/houtarou/qe-6.8//include -I/Users/houtarou/qe-6.8//FoX/finclude
>>> -I../UtilXlib -I../external/devxlib/src -c virtual_v2.f90
>>> mpif90 -g -o virtual_v2.x virtual_v2.o libupf.a -L/usr/local/lib
>>> -llapack -lblas -lblas
>>> Undefined symbols for architecture arm64:
>>> "___mp_MOD_mp_sum_rm", referenced from:
>>> _init_us_0_ in libupf.a(init_us_0.o)
>>> "___mp_MOD_mp_sum_rt", referenced from:
>>> _init_us_0_ in libupf.a(init_us_0.o)
>>> "___mp_MOD_mp_sum_rv", referenced from:
>>> _init_us_0_ in libupf.a(init_us_0.o)
>>> "_divide_", referenced from:
>>> _init_us_0_ in libupf.a(init_us_0.o)
>>> "_start_clock_", referenced from:
>>> _init_us_0_ in libupf.a(init_us_0.o)
>>> "_stop_clock_", referenced from:
>>> _init_us_0_ in libupf.a(init_us_0.o)
>>> ld: symbol(s) not found for architecture arm64
>>> collect2: error: ld returned 1 exit status
>>> make[1]: *** [virtual_v2.x] Error 1
>>> make: *** [libupf] Error 1
>>> There's no update from the thread until now. I don't know how to move
>>> forward. I hope you could help with this. Thank you.
>>> Regards,
>>> Viejay Ordillo
>>> Graduate Student
>>> University of the Philippines Diliman
>>> ___
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users@lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/us

Re: [QE-users] QE v.6.8 installation on M1 mac

2021-12-18 Thread Paolo Giannozzi

It's the usual "gfortran and complex functions problem". See 2.8.2.1 here:
https://www.quantum-espresso.org/Doc/user_guide/node15.html#SECTION00038210

Paolo

On Sun, Dec 19, 2021 at 6:22 AM Viejay Ordillo  wrote:

> Dear Ye,
>
> Thank you for the advice. I followed the instructions from the link you
> provided for CMake installation and while running CTests, it returned me
> this error:
>
> Program received signal SIGBUS: Access to an undefined portion of a memory
> object.
>
>
> Backtrace for this error:
>
> #0  0x100e189b7
>
> #1  0x100e17a4b
>
> #2  0x19a7b2c43
>
> #3  0x100a43c7b
>
> --
>
> Primary job  terminated normally, but 1 process returned
>
> a non-zero exit code. Per user-direction, the job has been aborted.
>
> --
>
> --
>
> mpiexec noticed that process rank 0 with PID 0 on node Mr-Holmes exited on
> signal 10 (Bus error: 10).
>
> --
>
>
>
> 95% tests passed, 1 tests failed out of 21
>
>
> Label Time Summary:
>
> unit=  17.16 sec*proc (21 tests)
>
>
> Total Test time (real) =   2.65 sec
>
>
> The following tests FAILED:
>
> 19 - test_qe_lapack_zdotc (Failed)
>
> Errors while running CTest
>
> Is this something to worry about? Or I can ignore this and proceed with
> the installation?
>
> Viejay
>
> On Sun, Dec 19, 2021 at 1:15 AM Ye Luo  wrote:
>
>> Also make sure you have a clean source directory before you start. Module
>> files built previously may cause troubles.
>> Ye
>> ===
>> Ye Luo, Ph.D.
>> Computational Science Division & Leadership Computing Facility
>> Argonne National Laboratory
>>
>>
>> On Sat, Dec 18, 2021 at 11:10 AM Ye Luo  wrote:
>>
>>> Could you try CMake?
>>> https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system
>>> Ye
>>> ===
>>> Ye Luo, Ph.D.
>>> Computational Science Division & Leadership Computing Facility
>>> Argonne National Laboratory
>>>
>>>
>>> On Sat, Dec 18, 2021 at 5:20 AM Viejay Ordillo 
>>> wrote:
>>>
 Dear QE users,
 I've been trying to install quantum espresso v.6.8 on my mac computer
 (M1 chip), but I keep getting errors along the process. Configuring with 
 *./configure
 CPP="gcc -E" *was successful. However, when I tried to use *make all 
 *command,
 it threw me this error:
 checking build system type... Invalid configuration
 `aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized
 configure: error: /bin/sh ./config/config.sub
 aarch64-apple-darwin20.6.0 failed
 if test -d src/ ; then \
 ( cd src/ ; make ) ; fi
 make[3]: *** No rule to make target `device_auxfunc_mod.o', needed by
 `deviceXlib_mod.o'. Stop.
 make[2]: *** [libsrc] Error 2
 make[1]: *** [libcuda_devxlib] Error 2
 make: *** [libcuda] Error 2
 I found a similar case from QE mailing list threads (
 https://www.mail-archive.com/users@lists.quantum-espresso.org/msg41460.html
 ).
 I followed the instructions from there but in the end, I was still met with
 an error like this:
 mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW -D__MPI
 -I/Users/houtarou/qe-6.8//external/devxlib/src
 -I/Users/houtarou/qe-6.8//include -I/Users/houtarou/qe-6.8//FoX/finclude
 -I../UtilXlib -I../external/devxlib/src -c virtual_v2.f90
 mpif90 -g -o virtual_v2.x virtual_v2.o libupf.a -L/usr/local/lib
 -llapack -lblas -lblas
 Undefined symbols for architecture arm64:
 "___mp_MOD_mp_sum_rm", referenced from:
 _init_us_0_ in libupf.a(init_us_0.o)
 "___mp_MOD_mp_sum_rt", referenced from:
 _init_us_0_ in libupf.a(init_us_0.o)
 "___mp_MOD_mp_sum_rv", referenced from:
 _init_us_0_ in libupf.a(init_us_0.o)
 "_divide_", referenced from:
 _init_us_0_ in libupf.a(init_us_0.o)
 "_start_clock_", referenced from:
 _init_us_0_ in libupf.a(init_us_0.o)
 "_stop_clock_", referenced from:
 _init_us_0_ in libupf.a(init_us_0.o)
 ld: symbol(s) not found for architecture arm64
 collect2: error: ld returned 1 exit status
 make[1]: *** [virtual_v2.x] Error 1
 make: *** [libupf] Error 1
 There's no update from the thread until now. I don't know how to move
 forward. I hope you could help with this. Thank you.
 Regards,
 Viejay Ordillo
 Graduate Student
 University of the Philippines Diliman
 ___
 Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
 users mailing list users@lists.quantum-espresso.org
 https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>> _

[QE-users] Error in electron phonon calculation

[QE-users] QE v.6.8 installation on M1 mac

[QE-users] Eigenvectors exchange needed 13 19: message in phonon output.

Re: [QE-users] QE v.6.8 installation on M1 mac

[QE-users] Infinity values in epsi and epsr files

Re: [QE-users] Infinity values in epsi and epsr files

[QE-users] Infinity values in epsi and epsr files

Re: [QE-users] Infinity values in epsi and epsr files

Re: [QE-users] QE v.6.8 installation on M1 mac

Re: [QE-users] QE v.6.8 installation on M1 mac

Re: [QE-users] Infinity values in epsi and epsr files

Re: [QE-users] QE v.6.8 installation on M1 mac

Re: [QE-users] QE v.6.8 installation on M1 mac

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