Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

[stefano de gironcoli]

dear Juliana,

Is the system metallic or does your calculation have a gap?

The charges and magnetization values on different atoms are not exactly 
the same so it seams that they are not in equivalent positions. So they 
could have non equivalent pdos.

Have you examined pdos of individual atoms ?

The total magnetization comes from the partially filled 4f electrons of Ce.
If the system has a gap then exactly one f-related band would be fully 
occupied in the up and dw bands and the total magnetization would be 0 
even if the individual atoms are not
equivalent. If there is no gap a complete compensation between up and dw 
states is more strange.


stefano

On 03/10/2015 19:32, Juliana Morbec wrote:

Dear Stefano.

Thanks for your reply.
I am using wf_collect = .true. and the same number of processors for 
both pw.x and projwfc.x calculations:

 Parallel version (MPI), running on80 processors
 K-points division: npool =  10
 R & G space division:  proc/nbgrp/npool/nimage =   8
 wavefunctions fft division:  fft and procs/group = 4  2

I tried versions v.5.2.0 and v.5.1.1. In both cases I got total 
magnetization equal to zero:


 Magnetic moment per site:
 atom:1charge:6.0865magn:   -0.0022  constr:0.
 atom:2charge:6.2503magn:0.0063  constr:0.
 atom:3charge:7.1620magn:0.9237  constr:0.
 atom:4charge:6.2496magn:   -0.0045  constr:0.
 atom:5charge:7.1708magn:   -0.9309  constr:0.

 total magnetization   = 0.00 Bohr mag/cell
 absolute magnetization= 2.13 Bohr mag/cell

but in the pdos.dat.pdos_tot pdos-up is different from pdos-down:

# E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
-21.980  0.181E-04  0.835E-05  0.181E-04  0.835E-05
-21.930  0.128E-02  0.689E-03  0.128E-02  0.689E-03
-21.880  0.342E-01  0.212E-01  0.342E-01  0.212E-01
-21.830  0.361E+00  0.256E+00  0.361E+00  0.256E+00
-21.780  0.170E+01  0.135E+01  0.170E+01  0.135E+01
-21.730  0.434E+01  0.374E+01  0.434E+01  0.374E+01
-21.680  0.658E+01  0.627E+01  0.658E+01  0.627E+01
-21.630  0.509E+01  0.570E+01  0.509E+01  0.570E+01
-21.580  0.167E+01  0.228E+01  0.167E+01  0.228E+01
-21.530  0.210E+00  0.355E+00  0.210E+00  0.355E+00
...

In the input file I am trying the AFM configuration:

  nspin = 2
  starting_magnetization(1) = 1.0
  starting_magnetization(2) = -1.0

where species 1 and 2 are Ce atoms (Ce1 and Ce2).

As the total_magnetization is equal to zero, I was expecting to obtain 
pdos-up = pdos-down. I don't understand what I am doing wrong. I 
really appreciate any help you can provide.


Best wishes,

Juliana Morbec

On Sat, Oct 3, 2015 at 1:39 AM stefano de gironcoli > wrote:


A recent commit on SVN says:
'When pw was run with different nproc and twfcollect was not true,
the code was still running without giving error and was executing
wrongly with missing data.Thanks to Hande Toffoli for reporting.'

A run time check has been added on the SVN version as of yesterday.

Are you using twfcollect option or are you sure you are using the
same parallel configuration
in the pw.x and in the pp.x calculation ?

HTH

stefano



On 03/10/2015 04:29, Juliana Morbec wrote:

Hello.

I am computing pdos of AFM Ce2O3, and although I obtained total
magnetic moment equal to zero, the pdos up is different from pdos
down. Does anyone have any idea why this happens?

I really appreciate any help.

Best,

Juliana Morbec
Postdoc
University of Chicago


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Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

[Juliana Morbec]

Dear Stefano.

Thanks for your reply.
I am using wf_collect = .true. and the same number of processors for both
pw.x and projwfc.x calculations:
 Parallel version (MPI), running on80 processors
 K-points division: npool =  10
 R & G space division:  proc/nbgrp/npool/nimage =   8
 wavefunctions fft division:  fft and procs/group =   4  2

I tried versions v.5.2.0 and v.5.1.1. In both cases I got total
magnetization equal to zero:

 Magnetic moment per site:
 atom:1charge:6.0865magn:   -0.0022constr:0.
 atom:2charge:6.2503magn:0.0063constr:0.
 atom:3charge:7.1620magn:0.9237constr:0.
 atom:4charge:6.2496magn:   -0.0045constr:0.
 atom:5charge:7.1708magn:   -0.9309constr:0.

 total magnetization   = 0.00 Bohr mag/cell
 absolute magnetization= 2.13 Bohr mag/cell

but in the pdos.dat.pdos_tot pdos-up is different from pdos-down:

# E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
-21.980  0.181E-04  0.835E-05  0.181E-04  0.835E-05
-21.930  0.128E-02  0.689E-03  0.128E-02  0.689E-03
-21.880  0.342E-01  0.212E-01  0.342E-01  0.212E-01
-21.830  0.361E+00  0.256E+00  0.361E+00  0.256E+00
-21.780  0.170E+01  0.135E+01  0.170E+01  0.135E+01
-21.730  0.434E+01  0.374E+01  0.434E+01  0.374E+01
-21.680  0.658E+01  0.627E+01  0.658E+01  0.627E+01
-21.630  0.509E+01  0.570E+01  0.509E+01  0.570E+01
-21.580  0.167E+01  0.228E+01  0.167E+01  0.228E+01
-21.530  0.210E+00  0.355E+00  0.210E+00  0.355E+00
...

In the input file I am trying the AFM configuration:

  nspin = 2
  starting_magnetization(1) = 1.0
  starting_magnetization(2) = -1.0

where species 1 and 2 are Ce atoms (Ce1 and Ce2).

As the total_magnetization is equal to zero, I was expecting to obtain
pdos-up = pdos-down. I don't understand what I am doing wrong. I really
appreciate any help you can provide.

Best wishes,

Juliana Morbec

On Sat, Oct 3, 2015 at 1:39 AM stefano de gironcoli 
wrote:

> A recent commit on SVN says:
> 'When pw was run with different nproc and twfcollect was not true, the
> code was still running without giving error and was executing wrongly with
> missing data.Thanks to Hande Toffoli for reporting.'
>
> A run time check has been added on the SVN version as of yesterday.
>
> Are you using twfcollect option or are you sure you are using the same
> parallel configuration
> in the pw.x and in the pp.x calculation ?
>
> HTH
>
> stefano
>
>
>
> On 03/10/2015 04:29, Juliana Morbec wrote:
>
> Hello.
>
> I am computing pdos of AFM Ce2O3, and although I obtained total magnetic
> moment equal to zero, the pdos up is different from pdos down. Does anyone
> have any idea why this happens?
>
> I really appreciate any help.
>
> Best,
>
> Juliana Morbec
> Postdoc
> University of Chicago
>
>
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Re: [Pw_forum] Nickel Silicide

[Paolo Giannozzi]

On Sat, Oct 3, 2015 at 11:13 AM, DHIRENDRA VAIDYA <
dhirendra22121...@gmail.com> wrote:

> Thanks Paolo. I got vc-relax on NiSi2 working by making cell_factor=4 and
> ecutwfc=100Ry on pw-mt_fhi pseudopotential. pz-hgh needs atleast 200Ry.
> These are seems to be correct numbers right?
>

to be sure that those are "correct numbers", you have to make convergence
tests. Anyway, they seem to be in the right ballpark

Paolo

-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] Cohesive energy of bulk Iridium

[stefano de gironcoli]

dear Venkataramana Imandi
 nspin=2 + starting_magnetization/=0 should be ok for your case i think.

 the value of the starting magnetization should not be very important. 
Its role is to break the up/down symmetry in the first iteration and 
then the code should reach self consistency.
 Unless the system has many competing solutions with different 
magnetizations the final scf value of the magnetization should be the same.
 The initial value may affect the number of iterations needed to reach 
self-consistency but should not affect the final self consistent 
results. You may want to explore this dependence if you plan to make 
many calculations with different supercells to study defect or other 
properties.
 Starting magnetization can be used to explore different magnetic 
configurations (ferromagnetic, AFM, more complex configurations if many 
inequivalent atoms/sites are present).

In bulk Iridium i think a simple FM solution should be enough.

best

stefano

On 03/10/2015 11:29, Venkataramana Imandi wrote:

Dear prof. *STEFANO DE GIRONCOLI*

Many thanks for spontaneous reply. On the basis of your answer, If I 
understood correctly, I can use nspin=2 for atomic Iridium and bulk 
Iridium
(since Iridium is paramagnetic from literature data). However, I have 
to specify starting_magnetization in the input file in the both atomic 
Iridium and bulk Iridium
input files. The keywords list information says that values range 
between -1 (all spins down for the valence electrons of atom type 'i') 
to 1 (all spins up). Iridium has three unpaired electrons in the spin up.

1. It indicates can I use starting_magnetization(1)=1 along with nspin=2.
2. If not that value, what value I have to use, I don't know, please 
suggest me.
3. I am not using full relativistic pseudopotential for Iridium, so, I 
can skip nspin=4, am I correct ?.


 Please verify my assumptions.
 The reply of previous thread of clean stop of running job, now I got 
clean stop during running job.


On Sat, Oct 3, 2015 at 12:52 PM, Venkataramana Imandi 
> wrote:



Dear all

I want to calculate ground state total energy of single Iridium
neutral gaseous atom.
The electronic configuration of Iridium atom is
[Xe].4f^14.5d^7.6s^2 and in the 5d orbital, three unpaired
electrons are there.
So, the resultant spin multiplicity is 4. Hence, in keywords list,
nspin=4 or noncolin=.true. is essential.
I am asking that whether nspin means spin multiplicity or not ?.
Am i correct for determining total energy of Iridium with nspin=4
or noncolin=.true. ?
In case of bulk Iridium (total atoms=72), then can I skip nspin=4
or noncolin=.true. ?
In case of bulk Iridium electrons can get paired or not ?

Finally I want to calculate cohesive energy of bulk Iridium.

I am extremely say sorry, if questions are fundamental and trivial.

Any suggestions are appreciated and thanks in anticipated.


venkataramana
PhD student
IIT Bombay
Mumbai




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Re: [Pw_forum] Cohesive energy of bulk Iridium

[Venkataramana Imandi]

Dear prof. *STEFANO DE GIRONCOLI*

Many thanks for spontaneous reply. On the basis of your answer, If I
understood correctly, I can use nspin=2 for atomic Iridium and bulk Iridium
(since Iridium is paramagnetic from literature data). However, I have to
specify starting_magnetization in the input file in the both atomic Iridium
and bulk Iridium
input files. The keywords list information says that values range between
-1 (all spins down for the valence electrons of atom type 'i') to 1 (all
spins up). Iridium has three unpaired electrons in the spin up.
1. It indicates can I use starting_magnetization(1)=1 along with nspin=2.
2. If not that value, what value I have to use, I don't know, please
suggest me.
3. I am not using full relativistic pseudopotential for Iridium, so, I can
skip nspin=4, am I correct ?.

 Please verify my assumptions.
 The reply of previous thread of clean stop of running job, now I got clean
stop during running job.


On Sat, Oct 3, 2015 at 12:52 PM, Venkataramana Imandi <
venkataramana.ima...@gmail.com> wrote:

>
> Dear all
>
> I want to calculate ground state total energy of single Iridium neutral
> gaseous atom.
> The electronic configuration of Iridium atom is [Xe].4f^14.5d^7.6s^2 and
> in the 5d orbital, three unpaired electrons are there.
> So, the resultant spin multiplicity is 4. Hence, in keywords list, nspin=4
> or noncolin=.true. is essential.
> I am asking that whether nspin means spin multiplicity or not ?.
> Am i correct for determining total energy of Iridium with nspin=4 or
> noncolin=.true. ?
> In case of bulk Iridium (total atoms=72), then can I skip nspin=4 or
> noncolin=.true. ?
> In case of bulk Iridium electrons can get paired or not ?
>
> Finally I want to calculate cohesive energy of bulk Iridium.
>
> I am extremely say sorry, if questions are fundamental and trivial.
>
> Any suggestions are appreciated and thanks in anticipated.
>
>
> venkataramana
> PhD student
> IIT Bombay
> Mumbai
>



-- 
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Re: [Pw_forum] Nickel Silicide

[DHIRENDRA VAIDYA]

Thanks Paolo. I got vc-relax on NiSi2 working by making cell_factor=4 and
ecutwfc=100Ry on pw-mt_fhi pseudopotential. pz-hgh needs atleast 200Ry.
These are seems to be correct numbers right?

On Fri, Oct 2, 2015 at 2:12 AM, Paolo Giannozzi 
wrote:

> In serial execution, and for the last QE version, I cannot reproduce your
> problem (that error message should NEVER appear). Note however that
> - 40 Ry for Ni HGH is way too low, and
> - There are no atomic wavefunctions in the HGH pseudopotential files, so
> you cannot compute the PDOS
>
> Paolo
>
> On Wed, Sep 30, 2015 at 2:19 PM, DHIRENDRA VAIDYA <
> dhirendra22121...@gmail.com> wrote:
>
>> Hi,
>>
>> I am trying to plot density of state for Nickel Silicide.
>>
>> I am getting this error
>>
>>  Error in routine  descla_init (2):
>>   wrong value for computed nrcx
>>
>> What is it?
>>
>> My script is belo
>>
>> fname=NiSi2_Si
>> OutDir=NiSi2_Si
>> PREFIX=NiSi2_Si
>>
>>
>> cat > $fname.scf.in <> 
>>  calculation = 'scf',
>>  verbosity = 'low',
>>  restart_mode = 'from_scratch',
>>  prefix = '$PREFIX',
>>  tstress = .TRUE.,
>>  tprnfor = .TRUE.,
>>  pseudo_dir = '$PSEUDO_DIR/',
>>  outdir = '$OutDir'
>> /
>>
>> 
>>  ibrav=2,
>>  celldm(1) = 10.2381,
>>  nat=3, ntyp=2,
>>  ecutwfc=40,
>>  nbnd=20
>>  occupations='smearing', degauss=0.01
>> /
>>
>> 
>>  diagonalization='david',
>>  mixing_mode = 'plain',
>>  mixing_beta = 0.7,
>>  conv_thr =  1.0d-6,
>> /
>> 
>> /
>> 
>> cell_factor=2.5
>> /
>> ATOMIC_SPECIES
>>  Ni 58.693400 Ni.pz-hgh.UPF
>>  Si 28.085500 Si.pz-hgh.UPF
>>
>> ATOMIC_POSITIONS crystal
>>  Ni 0.00 0.00 0.00
>>  Si 0.25 0.25 0.25
>>  Si 0.75 0.75 0.75
>>
>>
>> K_POINTS automatic
>> 15 15 15 0 0 0
>>
>>
>>
>> EOF
>>  $PW_command < $fname.scf.in > $fname.scf.out
>>
>>
>> mkdir pdos
>> cat > proj.in <> 
>> prefix = '$PREFIX',
>> outdir = '$OutDir'
>> ngauss=0
>> degauss=0.00735
>> filpdos='./pdos/dos.txt'
>> filproj='./pdos/proj.txt'
>> DeltaE=0.001,
>> Emin=-15,
>> Emax=15,
>> /
>> EOF
>>
>> $proj_command < proj.in > proj.out
>>
>> --
>> --
>> Dhirendra
>>
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>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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Re: [Pw_forum] Cohesive energy of bulk Iridium

[stefano de gironcoli]

nspin is used to define whether you are performing a
non magnetic (nspin=1,default), collinear magnetic (nspin=2) or 
non-collinear/fully relativistic (nspin=4) calculation.


In the atomic case if you want to fix the total spin (the up/dw density 
unbalance) you can use
the total_magnetization variable (there use to be a redundant 
multiplicity variable but i think it has been suppressed).


In most cases you just run nspin=2 calculations specifying a non-zero 
starting_magnetization to break the up/dw symmetry


stefano

On 03/10/2015 09:22, Venkataramana Imandi wrote:


Dear all

I want to calculate ground state total energy of single Iridium 
neutral gaseous atom.
The electronic configuration of Iridium atom is [Xe].4f^14.5d^7.6s^2 
and in the 5d orbital, three unpaired electrons are there.
So, the resultant spin multiplicity is 4. Hence, in keywords list, 
nspin=4 or noncolin=.true. is essential.

I am asking that whether nspin means spin multiplicity or not ?.
Am i correct for determining total energy of Iridium with nspin=4 or 
noncolin=.true. ?
In case of bulk Iridium (total atoms=72), then can I skip nspin=4 or 
noncolin=.true. ?

In case of bulk Iridium electrons can get paired or not ?

Finally I want to calculate cohesive energy of bulk Iridium.

I am extremely say sorry, if questions are fundamental and trivial.

Any suggestions are appreciated and thanks in anticipated.


venkataramana
PhD student
IIT Bombay
Mumbai


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Re: [Pw_forum] How to do clean stop during running job

[Venkataramana Imandi]

Dear Dr. Lorenzo Paulatto,

According to your suggestions, I got clean stop during running job.

Thanks again for your kind help.


On Fri, Oct 2, 2015 at 10:56 PM, Venkataramana Imandi <
venkataramana.ima...@gmail.com> wrote:

> Dear all,
>
> In the manual clean stop occurs as follows.
> 1. prefix.EXIT file is created in the execution directory.
>  In my calculations, prefix.EXIT file is not created (prefix name given in
> the control namelist) during the calculations.
>  If it is created in the execution directory, how to stop calculations
> (please suggest command prompt).
> 2. signal trapping
>  add \mbox{"-D\_\_TERMINATE\_GRACEFULLY"} to \mbox{MANUAL\_DFLAGS} in the
> make.sys file for clean stop.
>  But I don't know where and which position the above command add in the
> make.sys file (attached make.sys file) and please suggest me.
>  I tried several ways with command as follows.
>  qsig jobid
>  qsig -s SIGTERM jobid
>  qsig -s SIGTERM jobidname
>
>  the above commands do not give clean stop, that means compilation is
> required with \mbox{"-D\_\_TERMINATE\_GRACEFULLY"} to \mbox{MANUAL\_DFLAGS}
> in the make.sys file.
>  Please suggest, how to do clean stop in the QE calculations.
>
> make.sys file:
>
> # make.sys.  Generated from make.sys.in by configure.
>
> # compilation rules
>
> .SUFFIXES :
> .SUFFIXES : .o .c .f .f90
>
> # most fortran compilers can directly preprocess c-like directives: use
> #   $(MPIF90) $(F90FLAGS) -c $<
> # if explicit preprocessing by the C preprocessor is needed, use:
> #   $(CPP) $(CPPFLAGS) $< -o $*.F90
> #   $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
> # remember the tabulator in the first column !!!
>
> .f90.o:
> $(MPIF90) $(F90FLAGS) -c $<
>
> # .f.o and .c.o: do not modify
>
> .f.o:
> $(F77) $(FFLAGS) -c $<
>
> .c.o:
> $(CC) $(CFLAGS)  -c $<
>
>
>
> # topdir for linking espresso libs with plugins
> TOPDIR = /soft/espresso-5.1.2-gnu
>
> # DFLAGS  = precompilation options (possible arguments to -D and -U)
> #   used by the C compiler and preprocessor
> # FDFLAGS = as DFLAGS, for the f90 compiler
> # See include/defs.h.README for a list of options and their meaning
> # With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
> # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
>
> # MANUAL_DFLAGS  = additional precompilation option(s), if desired
> #  You may use this instead of tweaking DFLAGS and FDFLAGS
> #  BEWARE: will not work for IBM xlf! Manually edit FDFLAGS
> MANUAL_DFLAGS  =
> DFLAGS =  -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
> $(MANUAL_DFLAGS)
> FDFLAGS= $(DFLAGS) $(MANUAL_DFLAGS)
>
> # IFLAGS = how to locate directories where files to be included are
>
> # In most cases, IFLAGS = -I../include
>
> IFLAGS = -I../include
>
> # MOD_FLAGS = flag used by f90 compiler to locate modules
> # Each Makefile defines the list of needed modules in MODFLAGS
>
> MOD_FLAG  = -I
>
> # Compilers: fortran-90, fortran-77, C
> # If a parallel compilation is desired, MPIF90 should be a fortran-90
> # compiler that produces executables for parallel execution using MPI
> # (such as for instance mpif90, mpf90, mpxlf90,...);
> # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
> # If you have a parallel machine but no suitable candidate for MPIF90,
> # try to specify the directory containing "mpif.h" in IFLAGS
> # and to specify the location of MPI libraries in MPI_LIBS
>
> MPIF90 = mpif90
> #F90   = gfortran
> CC = cc
> F77= gfortran
>
> # C preprocessor and preprocessing flags - for explicit preprocessing,
> # if needed (see the compilation rules above)
> # preprocessing flags must include DFLAGS and IFLAGS
>
> CPP= cpp
> CPPFLAGS   = -P -C -traditional $(DFLAGS) $(IFLAGS)
>
> # compiler flags: C, F90, F77
> # C flags must include DFLAGS and IFLAGS
> # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
> syntax
>
> CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
> F90FLAGS   = $(FFLAGS) -x f95-cpp-input $(FDFLAGS) $(IFLAGS)
> $(MODFLAGS)
> FFLAGS = -O3 -g
>
> # compiler flags without optimization for fortran-77
> # the latter is NEEDED to properly compile dlamch.f, used by lapack
>
> FFLAGS_NOOPT   = -O0 -g
>
> # compiler flag needed by some compilers when the main is not fortran
> # Currently used for YamboFFLAGS_NOMAIN   =
>
> # Linker, linker-specific flags (if any)
> # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
>
> LD = mpif90
> LDFLAGS= -g -pthread
> LD_LIBS=
>
> # External Libraries (if any) : blas, lapack, fft, MPI
>
> # If you have nothing better, use the local copy :
> # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
> # BLAS_LIBS_SWITCH = internal
>
> BLAS_LIBS  =  -lblas
> BLAS_LIBS_SWITCH = external
>
> # If you have nothing better, use the local copy :
> # LAPACK_LIBS = 

[Pw_forum] Cohesive energy of bulk Iridium

[Venkataramana Imandi]

Dear all

I want to calculate ground state total energy of single Iridium neutral
gaseous atom.
The electronic configuration of Iridium atom is [Xe].4f^14.5d^7.6s^2 and in
the 5d orbital, three unpaired electrons are there.
So, the resultant spin multiplicity is 4. Hence, in keywords list, nspin=4
or noncolin=.true. is essential.
I am asking that whether nspin means spin multiplicity or not ?.
Am i correct for determining total energy of Iridium with nspin=4 or
noncolin=.true. ?
In case of bulk Iridium (total atoms=72), then can I skip nspin=4 or
noncolin=.true. ?
In case of bulk Iridium electrons can get paired or not ?

Finally I want to calculate cohesive energy of bulk Iridium.

I am extremely say sorry, if questions are fundamental and trivial.

Any suggestions are appreciated and thanks in anticipated.


venkataramana
PhD student
IIT Bombay
Mumbai
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Re: [Pw_forum] [Maybe SPAM] How to do clean stop during running job

[stefano de gironcoli]

dear Venkataramana Imandi
  your message is not very clear, to me at least, about what is your 
problem.


  a user can stop a running calculation cleanly (so being able to 
restart it or use its
temporarily stored data) by creating a prefix.EXIT file in the execution 
directory.
  did you created such a file in the execution directory ? if yes did 
the code stop (when reaching the next check point) ?


  the second method allows you to use a system signal to interrupt the 
calculation but
1) the code needs to be instructed in advance when compiled by 
specifying the option in the MANUAL_FLAG variable in make.sys

2) the code will stop at the next check point anyway.

stefano

  On 02/10/2015 19:26, Venkataramana Imandi wrote:

Dear all,

In the manual clean stop occurs as follows.
1. prefix.EXIT file is created in the execution directory.
 In my calculations, prefix.EXIT file is not created (prefix name 
given in the control namelist) during the calculations.
 If it is created in the execution directory, how to stop calculations 
(please suggest command prompt).

2. signal trapping
 add \mbox{"-D\_\_TERMINATE\_GRACEFULLY"} to \mbox{MANUAL\_DFLAGS} in 
the make.sys file for clean stop.
 But I don't know where and which position the above command add in 
the make.sys file (attached make.sys file) and please suggest me.

 I tried several ways with command as follows.
 qsig jobid
 qsig -s SIGTERM jobid
 qsig -s SIGTERM jobidname

 the above commands do not give clean stop, that means compilation is 
required with \mbox{"-D\_\_TERMINATE\_GRACEFULLY"} to 
\mbox{MANUAL\_DFLAGS} in the make.sys file.

 Please suggest, how to do clean stop in the QE calculations.


# MANUAL_DFLAGS  = additional precompilation option(s), if desired
#  You may use this instead of tweaking DFLAGS and FDFLAGS
#  BEWARE: will not work for IBM xlf! Manually edit 
FDFLAGS

MANUAL_DFLAGS  =

venkataramana
PhD student
IIT Bombay
Mumbai


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Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

[stefano de gironcoli]

A recent commit on SVN says:
'When pw was run with different nproc and twfcollect was not true, the 
code was still running without giving error and was executing wrongly 
with missing data.Thanks to Hande Toffoli for reporting.'


A run time check has been added on the SVN version as of yesterday.

Are you using twfcollect option or are you sure you are using the same 
parallel configuration

in the pw.x and in the pp.x calculation ?

HTH

stefano


On 03/10/2015 04:29, Juliana Morbec wrote:

Hello.

I am computing pdos of AFM Ce2O3, and although I obtained total 
magnetic moment equal to zero, the pdos up is different from pdos 
down. Does anyone have any idea why this happens?


I really appreciate any help.

Best,

Juliana Morbec
Postdoc
University of Chicago


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