[Pw_forum] ibrav=3 crystal axes

[Mihalis Kavousanakis]

Dear all,

I have a question regarding ibrav=3 crystal axes, which are reported as
v1=(a/2)(1,1,1), v2=(a/2)(-1,1,1), v3=(a2/2)(-1,-1,1)

Should these be rather:
v1=(a/2)(-1,1,1), v2=(a/2)(1-,1,1), v3=(a2/2)(1,1,-1) ?

I encountered this problem when I performed an scf simulation on a 
Molybdenum Im-3m crystal in its primitive form.
The crystal's dimensions are a=b=c=2.725Angstrom, and 
alpha=beta=gamma=109.47 deg.

The crystal axes as reported in the output file however would give: 
a=b=c=2.725Angstrom, and alpha=beta=70.53deg, beta=109.47 deg.

I am runnning on QE 5.2.1


kind regards,
Mihalis Kavousanakis

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Re: [Pw_forum] QE installation with OpenMPI

[Filippo SPIGA]

On Jan 24, 2017, at 9:51 AM, Aldo Ugolotti  wrote:
> I am not relying on Intel compiler, I only have gfortran for now, but I just 
> changed the flags accordingly like FC=gfortran CC=gcc, but I still have 
> issues.

If you do not have Intel compilers installed, just run "./configure 
--enable-parallel" without specify MPIF90, FC or CC.

--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org


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[Pw_forum] K-Points problem in scf calculation

[chaitanya varma]

Sir,I am trying to calculate the band structure of ZnO doped with Cobalt. While 
doing SCF calculation i am encountering a problem. First i did calculation by 
using K points automatic 6 6 4 and from scf.out i used k points and edited the 
scf.in file (47 K points).when i tried to run the scf calculation, there are 
140 k points in scf.out file, so i stopped the calculation.Please guide me in 
understanding why such a difference is happening between given k points and 
output k points
Here is the scf.in file which i used for calculation.




 calculation = 'scf' ,
    restart_mode = 'from_scratch' ,
  wf_collect = .true. ,
  outdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' ,
  wfcdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' ,
  pseudo_dir = '/home/mcv/espresso-5.3.0/pseudo/' ,
  prefix = 'ZnCo2' ,
 lkpoint_dir = .true. ,
 disk_io = 'high' ,
   verbosity = 'high' ,
 /
 
   ibrav = 0,
 nat = 32,
    ntyp = 3,
 ecutwfc = 50 ,
 ecutrho = 200 ,
    nbnd = 200,
  tot_charge = 0.00,
 occupations = 'smearing' ,
    one_atom_occupations = .true. ,
 degauss = 0.01 ,
    smearing = 'marzari-vanderbilt' ,
   nspin = 2 ,
   starting_magnetization(1) = 0.0,
   starting_magnetization(2) = 0.5,
   starting_magnetization(3) = 0.0,
  lda_plus_u = .true. ,
 lda_plus_u_kind = 0 ,
    Hubbard_U(1) = 12.0,
    Hubbard_U(2) = 4.0,
   U_projection_type = 'ortho-atomic' ,
 /
 
    conv_thr = 1.D-10 ,
 startingpot = 'atomic' ,
 startingwfc = 'atomic' ,
 mixing_mode = 'local-TF' ,
 mixing_beta = 0.01 ,
 diagonalization = 'david' ,
 /
CELL_PARAMETERS bohr 
    12.281707140    0.0    0.0 
    -6.140853572   10.636270390    0.0 
 0.0    0.0   19.669023980 
ATOMIC_SPECIES
   Zn   65.38000  Zn.pbesol-nc.UPF 
   Co   58.93320  Co.pbesol-n-nc.UPF 
    O   15.0  O.pbesol-nc.UPF 
ATOMIC_POSITIONS crystal 
   Zn  0.16650    0.33300    0.0    
   Zn  0.16650    0.33300    0.5    
   Zn  0.16650    0.83300    0.0    
   Zn  0.16650    0.83300    0.5    
   Zn  0.66650    0.33300    0.0    
   Zn  0.66650    0.33300    0.5    
   Zn  0.66650    0.83300    0.0    
   Co  0.66650    0.83300    0.5    
   Zn  0.83350    0.16650    0.25000    
   Zn  0.83350    0.16650    0.75000    
   Zn  0.83350    0.66650    0.25000    
   Zn  0.83350    0.66650    0.75000    
   Zn  0.33350    0.16650    0.25000    
   Zn  0.33350    0.16650    0.75000    
   Zn  0.33350    0.66650    0.25000    
   Co  0.33350    0.66650    0.75000    
    O  0.16650    0.33300    0.19105    
    O  0.16650    0.33300    0.69105    
    O  0.16650    0.83300    0.19105    
    O  0.16650    0.83300    0.69105    
    O  0.66650    0.33300    0.19105    
    O  0.66650    0.33300    0.69105    
    O  0.66650    0.83300    0.19105    
    O  0.66650    0.83300    0.69105    
    O  0.83350    0.16650    0.44105    
    O  0.83350    0.16650    0.94105    
    O  0.83350    0.66650    0.44105    
    O  0.83350    0.66650    0.94105    
    O  0.33350    0.16650    0.44105    
    O  0.33350    0.16650    0.94105    
    O  0.33350    0.66650    0.44105    
    O  0.33350    0.66650    0.94105    
K_POINTS crystal 
47 
   0.0    0.0    0.0  0.006944400 
   0.0    0.0    0.25000  0.013888900 
   0.0    0.0   -0.5  0.006944400 
   0.0    0.16700    0.0  0.02800 
   0.0    0.16700    0.25000  0.02800 
   0.0    0.16700   -0.5  0.02800 
   0.0    0.33300    0.0  0.02800 
   0.0    0.33300    0.25000  0.02800 
   0.0    0.33300   -0.5  0.02800 
   0.0   -0.5    0.0  0.013888900 
   0.0   -0.5    0.25000  0.02800 
   0.0   -0.5   -0.5  0.013888900 
   

Re: [Pw_forum] QE installation with OpenMPI

[Aldo Ugolotti]

Dear Paolo and Amer,

the parallelization environment is (correctly?) detected by the
configuration script. I am not relying on Intel compiler, I only have
gfortran for now, but I just changed the flags accordingly like FC=gfortran
CC=gcc, but I still have issues.

Regards,

-- 
Aldo Ugolotti

Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.
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Re: [Pw_forum] QE installation with OpenMPI

[Amer Hamzaoui]

Dear Aldo
Try this
./configure  --enable-parallel MPIF90=mpiifort --with-scalapack=intel
--
Amer HAMZAOUI Departement of physics UFAS1 - ALGERIA
-- 

Le Mardi 24 janvier 2017 17h28, Aldo Ugolotti  
a écrit :
 

 Dear QE users,

I am trying to install QE on a parallel machine; I have already compiled 
the OpenMPI(v 2.0.1) library and tested it with some simple codes 
without problems. When I compile QE by this command:

./configure FC=mpifort F77=mpifort CC=mpicc

I get this warning message:

checking version of mpif90... gfortran gcc version 5.4.0 20160609 
(Ubuntu 5.4.0-6ubuntu1~16.04.4)
configure: WARNING: parallel compiler mpif90 uses gfortran, but serial 
compiler mpifort was detected
configure: WARNING: assuming F90=gfortran, discarding mpifort

and QE has problems in running in parallelization.

If I don't specify the compilers' flags I find no warning but I still 
have the same parallelization issue, that means that the calculation in 
not starting on the host (I can only see an orted process) and I have an 
mpirun process on the master.

Can you help me in solving this puzzle?

Thanks in advance,

-- 
Aldo Ugolotti

Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.

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Re: [Pw_forum] QE installation with OpenMPI

[Paolo Giannozzi]

On Tue, Jan 24, 2017 at 5:25 PM, Aldo Ugolotti
 wrote:

> ./configure FC=mpifort F77=mpifort CC=mpicc

try "./configure MPIF90=mpiifort FC=ifort CC=icc"

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
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[Pw_forum] QE installation with OpenMPI

[Aldo Ugolotti]

Dear QE users,

I am trying to install QE on a parallel machine; I have already compiled 
the OpenMPI(v 2.0.1) library and tested it with some simple codes 
without problems. When I compile QE by this command:

./configure FC=mpifort F77=mpifort CC=mpicc

I get this warning message:

checking version of mpif90... gfortran gcc version 5.4.0 20160609 
(Ubuntu 5.4.0-6ubuntu1~16.04.4)
configure: WARNING: parallel compiler mpif90 uses gfortran, but serial 
compiler mpifort was detected
configure: WARNING: assuming F90=gfortran, discarding mpifort

and QE has problems in running in parallelization.

If I don't specify the compilers' flags I find no warning but I still 
have the same parallelization issue, that means that the calculation in 
not starting on the host (I can only see an orted process) and I have an 
mpirun process on the master.

Can you help me in solving this puzzle?

Thanks in advance,

-- 
Aldo Ugolotti

Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.

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Re: [Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

[prem sen]

Dear Dr. Iurii Timrov,
 Thanks for the reply.
"The two codes (Lanczos and Davidson) must give you the same absorption
spectrum (when both are converged)."

How to check the convergence for both the codes ??

I was checking the optical absorption spectra for CH4 molecule (using the
given example for the TDDFPT package) using both the code. They are not
matching with each other.


Also I was trying to do for Carbon-dimer.  In this case also, the spectrum
using both the codes are not matching with each other.  The input files are
given below.

I have checked the ecut & ecutfock convergence and also relaxed the
structure.

*For turbo_davidson.x ::*



*PW.X:*
  calculation  = "scf",
  restart_mode = "from_scratch"
  prefix   = "C2",
  pseudo_dir   = "../pseudo/",
  outdir   = "./tmp/",
/

  ibrav = 0,
  nat   = 2,
  ntyp  = 1,
  ecutwfc   = 75,
  ecutfock  = 75,
  nosym = .true.,
  input_dft = 'PBE0',
  x_gamma_extrapolation = .false.,
  exxdiv_treatment = 'vcut_spherical',
/

  conv_thr= 1.D-10,
  mixing_beta = 0.6,
  adaptive_thr = .true.,
/
CELL_PARAMETERS angstrom
10.0  0.0  0.0
 0.0 10.0  0.0
 0.0  0.0 10.0
ATOMIC_SPECIES
C  12.01  C.pbe-mt_gipaw.UPF
ATOMIC_POSITIONS (angstrom)
C1.248029552   0.0   0.0
C0.0   0.0   0.0
K_POINTS {Gamma}


*Turbo_davidson.x:*_input
prefix="C2",
outdir="./tmp/",
/
_dav
ecutfock  = 75,
num_eign=30,
num_init=60,
num_basis_max = 300,
residue_conv_thr = 1.0E-4,
start = 0.0
finish = 1.0,
step = 0.0005,
broadening = 0.005,
reference = 0.0,
d0psi_rs = .true.,
lshift_d0psi = .true.,
p_nbnd_virt = 20
/


*For turbo_lanczos.x ::*

I used the same file for pw.x as given above.




*Turbo_lanczos.x:*_input
prefix="C2",
outdir="./tmp/",
restart_step=500,
/
_control
itermax=2000,
ipol=4,
ecutfock  = 75,
pseudo_hermitian = .true.,
d0psi_rs = .true.,
/




*Turbo_spectrum.x:*_input
  prefix='C2',
  outdir="./tmp/",
  itermax0 = 410
  itermax  = 1
  epsil=0.01
  start=0.0d0
  end=1.50d0
  increment=0.001d0
  ipol=4
/



Thanks & regards,
Prem Sen
Ph.D. Student,
IIT Bombay
*,*
Mumbai,India
*.*
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