Re: [QE-users] Installing qe-6.3. Install directory PREFIX does not work

[Paolo Giannozzi]

There is a directory "install" so probably make thinks everything is done.
Try to add a line
.PHONY: install
or something like that

Paolo



On Fri, Jul 13, 2018 at 8:32 PM, Dan Gil  wrote:

> Using "make install" reminds me that QE-6.3 is already installed. I have
> tried deleting the installation directories to start over, but it seems
> that the HPC still think that QE is installed and prevents me from using
> "make install."
>
> How do I start over correctly?
>
>
> On Wed, Jul 11, 2018 at 1:58 PM, Paolo Giannozzi 
> wrote:
>
>> Correcting myself: "make install" copies binaries into $PREFIX/bin. If
>> you want to copy something else into $PREFIX/some-other-directory/, you
>> have to modify the Makefile
>>
>> Paolo
>>
>> On Wed, Jul 11, 2018 at 6:47 PM, Paolo Giannozzi 
>> wrote:
>>
>>> On Wed, Jul 11, 2018 at 2:51 PM, Dan Gil  wrote:
>>>
>>> [...] the installation takes place in the same directory that the source
 files are. I looked at make.inc to see what it says about the PREFIX:

 # Install directory - not currently used
 PREFIX = /home/psg30/.usr/local

 How do I use PREFIX correctly?

>>>
>>> you cannot: "./configure --with-prefix=$PREFIX" is not implemented. Not
>>> sure why configure pretends that it is
>>>
>>> Paolo
>>> --
>>> 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
>>>
>>>
>>
>>
>> --
>> 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
>>
>>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] Installing qe-6.3. Install directory PREFIX does not work

[Dan Gil]

Using "make install" reminds me that QE-6.3 is already installed. I have
tried deleting the installation directories to start over, but it seems
that the HPC still think that QE is installed and prevents me from using
"make install."

How do I start over correctly?


On Wed, Jul 11, 2018 at 1:58 PM, Paolo Giannozzi 
wrote:

> Correcting myself: "make install" copies binaries into $PREFIX/bin. If you
> want to copy something else into $PREFIX/some-other-directory/, you have to
> modify the Makefile
>
> Paolo
>
> On Wed, Jul 11, 2018 at 6:47 PM, Paolo Giannozzi 
> wrote:
>
>> On Wed, Jul 11, 2018 at 2:51 PM, Dan Gil  wrote:
>>
>> [...] the installation takes place in the same directory that the source
>>> files are. I looked at make.inc to see what it says about the PREFIX:
>>>
>>> # Install directory - not currently used
>>> PREFIX = /home/psg30/.usr/local
>>>
>>> How do I use PREFIX correctly?
>>>
>>
>> you cannot: "./configure --with-prefix=$PREFIX" is not implemented. Not
>> sure why configure pretends that it is
>>
>> Paolo
>> --
>> 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
>>
>>
>
>
> --
> 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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[QE-users] Restarting MD from VC-MD

[Lance Kavalsky]

Hello all,


I would like to run a VC-MD simulation, and then using the atomic positions, 
velocities, etc.., would like to restart as an MD simulation. Is this possible? 
In other words, is it possible to restart a VC-MD simulation with everything 
the same except now the cell parameters are fixed?


If it is possible, what would be the steps required for this?


Thanks so much.


Best,

Lance Kavalsky

University of Toronto
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Re: [QE-users] users Digest, Vol 132, Issue 11

[halim said]

 

Dear Quantum-espresso community,

Greeting!
I compiled quantum-espresso with gfortran compiler and I got the error message 
as below, could you please help me to solve the problem

( cd Modules ; make TLDEPS= all || exit 1 )make[1]: Entering directory 
`/home/hal/q-e-qe-6.3MaX/Modules'mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 
-D__MPI   -I/home/hal/q-e-qe-6.3MaX//include 
-I/home/hal/q-e-qe-6.3MaX//FoX/finclude 
-I/home/hal/q-e-qe-6.3MaX//S3DE/iotk/include/ 
-I/home/hal/q-e-qe-6.3MaX//iotk/src -I/home/hal/q-e-qe-6.3MaX//Modules 
-I/home/hal/q-e-qe-6.3MaX//FFTXlib -I/home/hal/q-e-qe-6.3MaX//LAXlib 
-I/home/hal/q-e-qe-6.3MaX//UtilXlib -I/home/hal/q-e-qe-6.3MaX//FoX/finclude 
-I../ELPA/src -c fox_init_module.f90fox_init_module.f90:5.55:
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof                         
                              1Fatal Error: Parse error when checking module 
version for file 'm_common_io.mod' opened at (1)make[1]: *** 
[fox_init_module.o] Error 1make[1]: Leaving directory 
`/home/hal/q-e-qe-6.3MaX/Modules'make: *** [mods] Error 1

Looking forward for your help and answer,

Halim SaidBaha Univ,KSA



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[QE-users] Non zero polarization in un-distorted cubic KNbO3

[Rajender Prasad Tiwari]

Hi All,


I'm calculating berry phase polarization in KNbO3(KNO).  Ideally, for a
perfect cubic KNO the polarization should be zero. However, I’m getting
0.4898671 C/m^2. I’ve no idea why am I getting this result. Can anyone
help??
below are my scf.in, nscf.in and polarization part of nscf.out

scf.in


calculation = 'scf'
restart_mode = 'from_scratch'
outdir = 'c-kno' ,
pseudo_dir = '/berry-phase-kno'
prefix = 'bp-KNO'
/


ibrav=1
celldm(1)=7.59934d0
nat=5
ntyp=3
nbnd=40
ecutwfc=70
occupations = 'fixed'
degauss=0.00

/


conv_thr= 1.D-6,
mixing_beta = 0.07
/

ATOMIC_SPECIES
K 39.09830 K.pz-hgh.UPF
Nb 92.90638 Nb.pz-hgh.UPF
O 15.99940 O.pz-hgh.UPF

ATOMIC_POSITIONS {crystal}
K0.0   0.0   0.0
Nb  0.5   0.5   0.5
O0.5   0.5   0.0
O0.5   0.0   0.5
O0.0   0.5   0.5

K_POINTS {automatic}
4 4 4  0 0 0





nscf.in


calculation = 'nscf'
restart_mode = 'from_scratch'
outdir = 'c-kno'
pseudo_dir = '/berry-phase-kno'
prefix = 'bp-KNO'
lberry = .true.
gdir = 3
nppstr = 7
/


ibrav=1
celldm(1)=7.59934d0
nat=5
ntyp=3
nbnd=40
ecutwfc=70
occupations = 'fixed'
degauss=0.00

/


conv_thr= 1.D-6
mixing_beta = 0.07
/

ATOMIC_SPECIES
K 39.09830 K.pz-hgh.UPF
Nb 92.90638 Nb.pz-hgh.UPF
O 15.99940 O.pz-hgh.UPF

ATOMIC_POSITIONS {crystal}
K0.0   0.0   0.0
Nb  0.5   0.5   0.5
O0.5   0.5   0.0
O0.5   0.0   0.5
O0.0   0.5   0.5

K_POINTS {automatic}
4 4 7  0 0 0







nscf.out


 VALUES OF POLARIZATION
 ~~

The calculation of phases done along the direction of vector 3
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):

   P =   3.8195000  (mod   7.639)  (e/Omega).bohr

   P =   0.0085683  (mod   0.0171367)  e/bohr^2

   P =   0.4898671  (mod   0.9797342)  C/m^2

The polarization direction is:  ( 0.0 , 0.0 , 1.0 )


   ==

Regards,
Rajender Tiwari
Ph.D scholar
JNU-New Delhi



-- 
Regards,
*Rajender Tiwari*

*Ph.D. Scholar*
*Special Center for Nano Science*

*Jawaharlal Nehru University, New Delhi*
*#+91-9868970410/ 9873513329*
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