Re: [Wien] System configuration

2019-05-29 Thread Gavin Abo 
Refer to [1,2], you may need to install the operating system's 
ssh-askpass package or setup passwordless login with ssh-keygen [3] and 
ssh-copy-id [4].


[1] 
https://stackoverflow.com/questions/10050556/setting-up-ssh-for-jenkins-to-use-at-runtime
[2] 
https://askubuntu.com/questions/45679/ssh-connection-problem-with-host-key-verification-failed-error
[3] 
https://www.tecmint.com/ssh-passwordless-login-using-ssh-keygen-in-5-easy-steps/

[4] https://www.ssh.com/ssh/copy-id

On 5/29/2019 9:52 PM, Indranil mal wrote:

compiled fftw with intel mpi and successfully compiled without any error.
After running a job in parallel scf GOT THE FOLLOWING ERROR
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No such file or directory.
[1]  + Done  ( ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr" ) Host key verification failed. ssh_askpass: 
exec(/usr/bin/ssh-askpass): No such file or directory [1] + Done ( ( 
$remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_$loop.def 
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& 
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw 
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; 
grep -v \% .temp1_$loop | perl -e "print stderr " ) Host key 
verification failed. ssh_askpass: exec(/usr/bin/ssh-askpass): No such 
file or directory LAPW0 END LAPW0 END
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Re: [Wien] Structural phase transition

2019-05-29 Thread Subhasis Panda 
Thank you, Sir, for the help!
I'm still having some doubts.
For studying the structural phase transition at T=0K, I've plotted enthalpy
against pressure and got the transition pressure (T_p) from Gibbs2 data
which is similar to the one mentioned in the attached paper.
Gibbs2 under QHA (Debye-Slater model) provides G by varying p and T at a
prescribed interval. When I plot \deltaG =0 I got many (p,T) points, when
plotted I get the temperature variation of the transition pressure (T_p).

But I am not getting the transition temperature as mentioned in figure 3 of
the attached paper at P=0Gpa.
The Entropy calculated in Gibbs2 can it be used for this study?



On Wed, May 29, 2019, 5:55 PM Peter Blaha 
wrote:

> Finite temperature requires the entropy. So you would not compare
> enthalpies, but free energies.
> The main contribution to the entropy comes from the phonons. Thus you
> must calculate the phonons and from the corresponding phonon-DOS you can
> get the "-TS" contribution to the free energy.
>
> Phonons can be calculated with WIEN2k and the help of programs like
> PHONOPY or PHONON (see unsupported software at www.wien2k.at) and one
> would do what is called the "quasiharmonic" approximation (i.e.
> calculate the phonons at various volumes).
> This is straight forward and has been done many times in Literature.
>
> However, this approach fails eventually, since in the harmonic
> approximation some phonons might be instable, giving imaginary frequencies.
>
> In that case, anharmonic terms are needed and several different schemes
> are discussed in Literature without consensus about the best method. In
> any case, all these calculations become very expensive.
>
> On 5/18/19 8:57 PM, Subhasis Panda wrote:
> > Dear experts,
> > I've used Wien2k and subsequently Gibbs2 package to study structural
> > phase transition between two polymorphs of a material. The enthalpy vs
> > pressure plot at T=0K gives me the transition pressure for a particular
> > transition.
> > However, when I try to plot difference of Gibbs free energy at P=0 GPa
> > it doesn't cross zero. But, the literature is showing transition
> > temperature for the phase transition.
> > So, my questions are
> > 1) How to determine the transition temperature at P=0 GPa or at any
> > pressure?
> > 2) How do we get the variation of transition pressure with temperature?
> > Looking forward for your valuable comments.
> > Any reference in this direction is most welcomed.
> > Thank you in advance for the help.
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
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SEARCH the MAILING-LIST at:  
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Re: [Wien] System configuration

2019-05-29 Thread Indranil mal 
compiled fftw with intel mpi and successfully compiled without any error.
After running a job in parallel scf GOT THE FOLLOWING ERROR

grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No such file or directory.
[1]  + Done  ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop";
rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop
) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
Host key verification failed.
ssh_askpass: exec(/usr/bin/ssh-askpass): No such file or directory
[1]  + Done  ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop";
rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop
) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
Host key verification failed.
ssh_askpass: exec(/usr/bin/ssh-askpass): No such file or directory
 LAPW0 END
 LAPW0 END


On Thu, May 30, 2019 at 6:29 AM Gavin Abo  wrote:

> As mentioned in a previous post [1], it looks like ompi_mpi in the error
> messages indicate that your fftw3 was compiled with Open MPI instead of
> Intel MPI.
>
> If you have both Open MPI and Intel MPI on your system, you have to take
> care of the double ii's.
>
> Perhaps, you used mpicc for Open MPI [2] instead of mpiicc for Intel MPI
> [3] when you compiled fftw3 [4].
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13360.html
> [2] https://www.open-mpi.org/faq/?category=mpi-apps#general-build
> [3]
> https://software.intel.com/en-us/mpi-developer-guide-linux-compilers-support
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html
>
>
> On 5/29/2019 11:25 AM, Indranil mal wrote:
>
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `bogosity_hook':
> api.c:(.text+0x20): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x44): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x73): undefined reference to `ompi_mpi_comm_null'
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `nowisdom_hook':
> api.c:(.text+0x9d): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0xbc): undefined reference to `ompi_mpi_comm_null'
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o):api.c:(.text+0xd3): more
> undefined references to `ompi_mpi_comm_null' follow
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `wisdom_ok_hook':
> api.c:(.text+0x1cc): undefined reference to `ompi_mpi_unsigned'
> api.c:(.text+0x21f): undefined reference to `ompi_mpi_op_land'
> api.c:(.text+0x226): undefined reference to `ompi_mpi_int'
> api.c:(.text+0x24b): undefined reference to `ompi_mpi_comm_null'
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `cost_hook':
> api.c:(.text+0x2c7): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x2dc): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x2ee): undefined reference to `ompi_mpi_op_max'
> api.c:(.text+0x2f5): undefined reference to `ompi_mpi_op_sum'
> api.c:(.text+0x308): undefined reference to `ompi_mpi_double'
> api.c:(.text+0x33b): undefined reference to `ompi_mpi_comm_null'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_many_transposed_f03':
> f03-wrap.c:(.text+0x3a): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_many_f03':
> f03-wrap.c:(.text+0xa5): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_transposed_f03':
> f03-wrap.c:(.text+0x103): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_f03':
> f03-wrap.c:(.text+0x148): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_many_1d_f03':
> f03-wrap.c:(.text+0x1a2): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o):f03-wrap.c:(.text+0x20a):
> more undefined references to `MPI_Comm_f2c' follow
> /home/dps/fftw3/lib/libfftw3_mpi.a(transpose-alltoall.o): In function
> `apply':
> transpose-alltoall.c:(.text+0x83): undefined reference to `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x11f): undefined reference to
> `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x16d): undefined reference to
> `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x19f): undefined reference to
> `ompi_mpi_double'
> /home/dps/fftw3/lib/libfftw3_mpi.a(transpose-pairwise.o): In function
> `transpose_chunks':
> transpose-pairwise.c:(.text+0x53a): undefined reference to
> `ompi_mpi_double'
>

Re: [Wien] System configuration

2019-05-29 Thread Gavin Abo 
As mentioned in a previous post [1], it looks like ompi_mpi in the error 
messages indicate that your fftw3 was compiled with Open MPI instead of 
Intel MPI.


If you have both Open MPI and Intel MPI on your system, you have to take 
care of the double ii's.


Perhaps, you used mpicc for Open MPI [2] instead of mpiicc for Intel MPI 
[3] when you compiled fftw3 [4].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13360.html

[2] https://www.open-mpi.org/faq/?category=mpi-apps#general-build
[3] 
https://software.intel.com/en-us/mpi-developer-guide-linux-compilers-support
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html



On 5/29/2019 11:25 AM, Indranil mal wrote:

/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `bogosity_hook':
api.c:(.text+0x20): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x44): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x73): undefined reference to `ompi_mpi_comm_null'
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `nowisdom_hook':
api.c:(.text+0x9d): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0xbc): undefined reference to `ompi_mpi_comm_null'
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o):api.c:(.text+0xd3): more 
undefined references to `ompi_mpi_comm_null' follow

/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `wisdom_ok_hook':
api.c:(.text+0x1cc): undefined reference to `ompi_mpi_unsigned'
api.c:(.text+0x21f): undefined reference to `ompi_mpi_op_land'
api.c:(.text+0x226): undefined reference to `ompi_mpi_int'
api.c:(.text+0x24b): undefined reference to `ompi_mpi_comm_null'
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `cost_hook':
api.c:(.text+0x2c7): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x2dc): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x2ee): undefined reference to `ompi_mpi_op_max'
api.c:(.text+0x2f5): undefined reference to `ompi_mpi_op_sum'
api.c:(.text+0x308): undefined reference to `ompi_mpi_double'
api.c:(.text+0x33b): undefined reference to `ompi_mpi_comm_null'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function 
`fftw_mpi_local_size_many_transposed_f03':

f03-wrap.c:(.text+0x3a): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function 
`fftw_mpi_local_size_many_f03':

f03-wrap.c:(.text+0xa5): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function 
`fftw_mpi_local_size_transposed_f03':

f03-wrap.c:(.text+0x103): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function 
`fftw_mpi_local_size_f03':

f03-wrap.c:(.text+0x148): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function 
`fftw_mpi_local_size_many_1d_f03':

f03-wrap.c:(.text+0x1a2): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o):f03-wrap.c:(.text+0x20a): 
more undefined references to `MPI_Comm_f2c' follow
/home/dps/fftw3/lib/libfftw3_mpi.a(transpose-alltoall.o): In function 
`apply':
transpose-alltoall.c:(.text+0x83): undefined reference to 
`ompi_mpi_double'
transpose-alltoall.c:(.text+0x11f): undefined reference to 
`ompi_mpi_double'
transpose-alltoall.c:(.text+0x16d): undefined reference to 
`ompi_mpi_double'
transpose-alltoall.c:(.text+0x19f): undefined reference to 
`ompi_mpi_double'
/home/dps/fftw3/lib/libfftw3_mpi.a(transpose-pairwise.o): In function 
`transpose_chunks':
transpose-pairwise.c:(.text+0x53a): undefined reference to 
`ompi_mpi_double'
/home/dps/fftw3/lib/libfftw3_mpi.a(transpose-pairwise.o):transpose-pairwise.c:(.text+0x54c): 
more undefined references to `ompi_mpi_double' follow
/home/dps/fftw3/lib/libfftw3_mpi.a(any-true.o): In function 
`fftw_mpi_any_true':

any-true.c:(.text+0xa): undefined reference to `ompi_mpi_op_lor'
any-true.c:(.text+0x1f): undefined reference to `ompi_mpi_int'
/home/dps/fftw3/lib/libfftw3_mpi.a(wisdom-api.o): In function 
`fftw_mpi_gather_wisdom':

wisdom-api.c:(.text+0x92): undefined reference to `ompi_mpi_unsigned_long'
wisdom-api.c:(.text+0xcd): undefined reference to `ompi_mpi_char'
wisdom-api.c:(.text+0x12d): undefined reference to 
`ompi_mpi_unsigned_long'

wisdom-api.c:(.text+0x158): undefined reference to `ompi_mpi_char'
/home/dps/fftw3/lib/libfftw3_mpi.a(wisdom-api.o): In function 
`fftw_mpi_broadcast_wisdom':
wisdom-api.c:(.text+0x222): undefined reference to 
`ompi_mpi_unsigned_long'

wisdom-api.c:(.text+0x24d): undefined reference to `ompi_mpi_char'
wisdom-api.c:(.text+0x2b5): undefined reference to 
`ompi_mpi_unsigned_long'

wisdom-api.c:(.text+0x2da): undefined reference to `ompi_mpi_char'
Makefile:117: recipe for target 'nlvdw_mpi' failed
make[1]: *** [nlvdw_mpi] Error 1
make[1]: Leaving directory '/home/dps/WIEN2K/SRC_nlvdw'
Makefile:108: recipe for target 'para' failed
make: *** [para] Error 2

On Wed, May 29, 2019 at 5:34 PM Gavin Abo > wrote:


Look inside

Re: [Wien] System configuration

2019-05-29 Thread Indranil mal 
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `bogosity_hook':
api.c:(.text+0x20): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x44): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x73): undefined reference to `ompi_mpi_comm_null'
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `nowisdom_hook':
api.c:(.text+0x9d): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0xbc): undefined reference to `ompi_mpi_comm_null'
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o):api.c:(.text+0xd3): more
undefined references to `ompi_mpi_comm_null' follow
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `wisdom_ok_hook':
api.c:(.text+0x1cc): undefined reference to `ompi_mpi_unsigned'
api.c:(.text+0x21f): undefined reference to `ompi_mpi_op_land'
api.c:(.text+0x226): undefined reference to `ompi_mpi_int'
api.c:(.text+0x24b): undefined reference to `ompi_mpi_comm_null'
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `cost_hook':
api.c:(.text+0x2c7): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x2dc): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x2ee): undefined reference to `ompi_mpi_op_max'
api.c:(.text+0x2f5): undefined reference to `ompi_mpi_op_sum'
api.c:(.text+0x308): undefined reference to `ompi_mpi_double'
api.c:(.text+0x33b): undefined reference to `ompi_mpi_comm_null'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
`fftw_mpi_local_size_many_transposed_f03':
f03-wrap.c:(.text+0x3a): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
`fftw_mpi_local_size_many_f03':
f03-wrap.c:(.text+0xa5): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
`fftw_mpi_local_size_transposed_f03':
f03-wrap.c:(.text+0x103): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
`fftw_mpi_local_size_f03':
f03-wrap.c:(.text+0x148): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
`fftw_mpi_local_size_many_1d_f03':
f03-wrap.c:(.text+0x1a2): undefined reference to `MPI_Comm_f2c'
/home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o):f03-wrap.c:(.text+0x20a):
more undefined references to `MPI_Comm_f2c' follow
/home/dps/fftw3/lib/libfftw3_mpi.a(transpose-alltoall.o): In function
`apply':
transpose-alltoall.c:(.text+0x83): undefined reference to `ompi_mpi_double'
transpose-alltoall.c:(.text+0x11f): undefined reference to `ompi_mpi_double'
transpose-alltoall.c:(.text+0x16d): undefined reference to `ompi_mpi_double'
transpose-alltoall.c:(.text+0x19f): undefined reference to `ompi_mpi_double'
/home/dps/fftw3/lib/libfftw3_mpi.a(transpose-pairwise.o): In function
`transpose_chunks':
transpose-pairwise.c:(.text+0x53a): undefined reference to `ompi_mpi_double'
/home/dps/fftw3/lib/libfftw3_mpi.a(transpose-pairwise.o):transpose-pairwise.c:(.text+0x54c):
more undefined references to `ompi_mpi_double' follow
/home/dps/fftw3/lib/libfftw3_mpi.a(any-true.o): In function
`fftw_mpi_any_true':
any-true.c:(.text+0xa): undefined reference to `ompi_mpi_op_lor'
any-true.c:(.text+0x1f): undefined reference to `ompi_mpi_int'
/home/dps/fftw3/lib/libfftw3_mpi.a(wisdom-api.o): In function
`fftw_mpi_gather_wisdom':
wisdom-api.c:(.text+0x92): undefined reference to `ompi_mpi_unsigned_long'
wisdom-api.c:(.text+0xcd): undefined reference to `ompi_mpi_char'
wisdom-api.c:(.text+0x12d): undefined reference to `ompi_mpi_unsigned_long'
wisdom-api.c:(.text+0x158): undefined reference to `ompi_mpi_char'
/home/dps/fftw3/lib/libfftw3_mpi.a(wisdom-api.o): In function
`fftw_mpi_broadcast_wisdom':
wisdom-api.c:(.text+0x222): undefined reference to `ompi_mpi_unsigned_long'
wisdom-api.c:(.text+0x24d): undefined reference to `ompi_mpi_char'
wisdom-api.c:(.text+0x2b5): undefined reference to `ompi_mpi_unsigned_long'
wisdom-api.c:(.text+0x2da): undefined reference to `ompi_mpi_char'
Makefile:117: recipe for target 'nlvdw_mpi' failed
make[1]: *** [nlvdw_mpi] Error 1
make[1]: Leaving directory '/home/dps/WIEN2K/SRC_nlvdw'
Makefile:108: recipe for target 'para' failed
make: *** [para] Error 2

On Wed, May 29, 2019 at 5:34 PM Gavin Abo  wrote:

> Look inside those compile.msg files as they likely contain messages
> showing why they failed to compile.
> On 5/28/2019 11:46 AM, Indranil mal wrote:
>
> Thank you for kind response
> After following all the instructions given by you I have installed WIEN2k
> with Intel parallel compiler. After compiling I got
>
> Compile time errors (if any) were:
> SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
> SRC_lapw0/compile.msg:make: *** [para] Error 2
> SRC_nlvdw/compile.msg:make[1]: *** [nlvdw_mpi] Error 1
>
>
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Re: [Wien] Structural phase transition

2019-05-29 Thread Peter Blaha 
Finite temperature requires the entropy. So you would not compare 
enthalpies, but free energies.
The main contribution to the entropy comes from the phonons. Thus you 
must calculate the phonons and from the corresponding phonon-DOS you can 
get the "-TS" contribution to the free energy.


Phonons can be calculated with WIEN2k and the help of programs like 
PHONOPY or PHONON (see unsupported software at www.wien2k.at) and one 
would do what is called the "quasiharmonic" approximation (i.e. 
calculate the phonons at various volumes).

This is straight forward and has been done many times in Literature.

However, this approach fails eventually, since in the harmonic 
approximation some phonons might be instable, giving imaginary frequencies.


In that case, anharmonic terms are needed and several different schemes 
are discussed in Literature without consensus about the best method. In 
any case, all these calculations become very expensive.


On 5/18/19 8:57 PM, Subhasis Panda wrote:

Dear experts,
I've used Wien2k and subsequently Gibbs2 package to study structural 
phase transition between two polymorphs of a material. The enthalpy vs 
pressure plot at T=0K gives me the transition pressure for a particular 
transition.
However, when I try to plot difference of Gibbs free energy at P=0 GPa 
it doesn't cross zero. But, the literature is showing transition 
temperature for the phase transition.

So, my questions are
1) How to determine the transition temperature at P=0 GPa or at any 
pressure?

2) How do we get the variation of transition pressure with temperature?
Looking forward for your valuable comments.
Any reference in this direction is most welcomed.
Thank you in advance for the help.

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] System configuration

2019-05-29 Thread Gavin Abo 
Look inside those compile.msg files as they likely contain messages 
showing why they failed to compile.


On 5/28/2019 11:46 AM, Indranil mal wrote:

Thank you for kind response
After following all the instructions given by you I have installed 
WIEN2k with Intel parallel compiler. After compiling I got


Compile time errors (if any) were:
SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_nlvdw/compile.msg:make[1]: *** [nlvdw_mpi] Error 1


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Re: [Wien] Regarding Relaxation calculation

2019-05-29 Thread Xavier Rocquefelte 

See the WIEN2k userguide at pages 177, 178 ...

One can constrain individual positions incase.inMor define linear 
constrains for several po-sitions  usingcase.constraint(thanks to  
B.Yanchitsky  (Kiev,  y...@imag.kiev.ua);  for  detailssee comments in 
the SRCtemplates/template.constraint file).  In case of calculations 
with linearconstrains one should use NEW1 (incase.inM). When 
constraining individual positions and us-ing PORT, one should after 
modifications incase.inMrerunx pairhess -copy(which 
copies.minpairto.minrestartand.minhess).






Le 29/05/2019 à 13:12, Shamim Sk a écrit :

Dear Prof. P. Blaha & WIEN2k Community,

  In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 
-cc 0.001" , is it possible to keep the positions of some of the atoms 
in the supercell fixed  ?




Thank you,
Shamim Sk
IIT Mandi, HP, India.

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ICAMM2019 : VASP Workshop and International Materials Modelling Conf
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icamm2019.sciencesconf.org  : Registration opening soon, see you there!

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Re: [Wien] Fermi level of band plot

2019-05-29 Thread Peter Blaha 

For a metal, certainly only EF from the scf calculation is ok.

For an insulator/semiconductor, we give EF at the valence band maximum. 
This could be at Gamma, or at some other k-point in the BZ.
If the VBM is at Gamma and you use a shifted k-mesh, you do not have 
Gamma in your scf-mesh and thus the EF from the scf calculation will be 
too low, while EF from the bandstructure (when it includes Gamma) is the 
correct one.


On the other hand, if the VBM is at some other k-point (eg. L), but you 
plot the bands from Gamma-X only, this EF is NOT correct either, but 
maybe the scf-EF is better (correct).


So in essence: there is no "simple" answer 1) or 2) is correct, but you 
must "think".


Regards

On 5/29/19 4:23 AM, 徐远骥 wrote:

Dear WIEN2k users：

     When I plot band structures in some cases， the value of the Fermi 
level ':FER' are not the same in case.scf and case.scf2(up). In some 
cases, the difference can be get large to 0.1 eV.

Which one should I need to use ?

     In my understanding, the ':FER' in case.scf should be more precise, 
because we using all the k-points to calculate the Fermi 
energy. However, in band plot(-band) mode, we only using the k
point along high-symmetry path. In fact, I don't know how to calculate 
Fermi level in case.scf2(up) in band plot mode.


     What makes me confusing is: in one semiconductor type material 
calculation, using scf2 Fermi energy can give a nice gap. But the Fermi 
energy in case.scf will causing a little touch of Fermi level to the top 
of valence band.



Best regards!

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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Regarding Relaxation calculation

2019-05-29 Thread umbreenrasheed 
Hi all users..I am in need of some papers regarding explanation of charge 
density using wein2k in pdf form. Regards
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