[Pw_forum] Berry phase routine status?

[Serge Nakhmanson]

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Dear Paolo,

Thank you for your reply.

Paolo Giannozzi wrote:
| On Tuesday 14 December 2004 15:41, Serge Nakhmanson wrote:
|
|
|>Does Berry phase calculation routine in espresso 2.1 work in parallel mode?
|
|
| not with k-point parallelization and only for "gdir" along axis 3
| (typically z)

Then I should be safe (PLZ see my input files below + I do not use -npool in my
runs), shouldn't I? Unfortunately, the code still seems to be unhappy about
something and I wonder what that is.

|
|
|>When I do an MPI run with a scf + ( nscf + BP ) calculations I get the scf
|>and nscf parts only, after which the code just stops with no obvious error
|>messages.
|
|
| that's strange: it should stop with an obvious error message
|

Which could be lost somewhere as you've mentioned before. By the absence
of obvious error messages I meant that there is no CRASH in my working
dir, which would make things really obvious. However, there is no timing
info in my output file either, which means that probably something is wrong.
I'll try to find out what it says (if it does say anything), if our cluster
supervisor allows me to make an interactive run.


|
|>Is it possible to do the scf run in parallel and then nscf + BP in serial
|
|
| yes it is
|

As I understand, all that I need to do is to flip a switch somewhere that will
instruct the program to glue all the *.wfcN files on different PEs into a single
file at the end of the scf run, is that correct?

Thanks,

Serge



*************************
scf run input:

&CONTROL
~                calculation = 'scf' ,
~                restart_mode = 'from_scratch' ,
~                      outdir = './',
~                  pseudo_dir = '/home/nakhmans/Codes/PWSCF/PSP/Ultrasoft/USPP_UPF/' ,
~                      prefix = 'B1C1.relax_fix' ,
~                   verbosity = 'high',
~                     tstress = .true.,

~ /
~ &SYSTEM
~                       ibrav = 6,
~                   celldm(1) = 7.29064,
~                   celldm(3) = 2.0298,
~                         nat = 10,
~                        ntyp = 4,
~                     ecutwfc = 30,
~                     ecutrho = 270,
~ /
~ &ELECTRONS
~                    conv_thr = 1.e-10 ,
~                 startingpot = 'atomic' ,
~                 startingwfc = 'atomic' ,
~                 mixing_mode = 'plain' ,
~                 mixing_beta = 0.3 ,
~             diagonalization = 'cg' ,
~ /
ATOMIC_SPECIES
~   Ba  137.32700  056-Ba-ca-sp-vgrp.uspp.UPF
~   Ca   40.07800  020-Ca-ca-sp-vgrp.uspp.UPF
~   Ti   47.86700  022-Ti-ca-sp-vgrp.uspp.UPF
~    O   16.00000  008-O-ca--vgrp.uspp.UPF
ATOMIC_POSITIONS alat
Ba       0.000000000   0.000000000  -0.022243498
Ti       0.500000000   0.500000000   0.495983048
O        0.000000000   0.500000000   0.534182422
O        0.500000000   0.000000000   0.534182422
O        0.500000000   0.500000000   0.005490424
Ca       0.000000000   0.000000000   0.981002161
Ti       0.500000000   0.500000000   1.476964933
O        0.000000000   0.500000000   1.496066212
O        0.500000000   0.000000000   1.496066212
O        0.500000000   0.500000000   1.007305664
K_POINTS automatic
~  6 6 3   1 1 1

************************

BP run input:

&CONTROL
~                 calculation = 'nscf' ,
~                      outdir = './',
~                  pseudo_dir = '/home/nakhmans/Codes/PWSCF/PSP/Ultrasoft/USPP_UPF/' ,
~                      prefix = 'B1C1.relax_fix' ,
~                   verbosity = 'high',
~                      lberry = .true. ,
~                        gdir = 3 ,
~                      nppstr = 6 ,
~ /
~ &SYSTEM
~                       ibrav = 6,
~                   celldm(1) = 7.29064,
~                   celldm(3) = 2.0298,
~                         nat = 10,
~                        ntyp = 4,
~                     ecutwfc = 30,
~                     ecutrho = 270,
~                 occupations = 'fixed',
~ /
~ &ELECTRONS
~                    conv_thr = 1.e-10 ,
~                 mixing_mode = 'plain' ,
~                 mixing_beta = 0.3 ,
~             diagonalization = 'cg' ,
~ /
ATOMIC_SPECIES
~   Ba  137.32700  056-Ba-ca-sp-vgrp.uspp.UPF
~   Ca   40.07800  020-Ca-ca-sp-vgrp.uspp.UPF
~   Ti   47.86700  022-Ti-ca-sp-vgrp.uspp.UPF
~    O   16.00000  008-O-ca--vgrp.uspp.UPF
ATOMIC_POSITIONS alat
~   Ba      0.000000000    0.000000000   -0.022243498
~   Ti      0.500000000    0.500000000    0.495983048
~    O      0.000000000    0.500000000    0.534182422
~    O      0.500000000    0.000000000    0.534182422
~    O      0.500000000    0.500000000    0.005490424
~   Ca      0.000000000    0.000000000    0.981002161
~   Ti      0.500000000    0.500000000    1.476964933
~    O      0.000000000    0.500000000    1.496066212
~    O      0.500000000    0.000000000    1.496066212
~    O      0.500000000    0.500000000    1.007305664
K_POINTS automatic
~  6 6 6   1 1 1



- --
******************************************************************************
~ Serge M. Nakhmanson                                 phone: +1 (732) 445-4603
~ Postdoctoral RA                                       fax: +1 (732) 445-4400
~ Department of Physics & Astronomy
~ Rutgers, The State University of New Jersey
~ 136 Frelinghuysen Road                          nakhmans at physics.rutgers.edu
~ Piscataway, NJ 08854-8019          http://www.physics.rutgers.edu/~nakhmans/

~ My GnuPG public key is here:
~ http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc
******************************************************************************
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