Re: [Pw_forum] ERROR dexx is negative

2016-10-27 Thread Paolo Giannozzi 
Hi Eduardo

 Error in routine electrons (1):
>  dexx is negative!   Check that exxdiv_treatment is appropriate for
> the system
>

does this happen at the beginning of the calculation, or towards the end?
which code version are you using?

 ecutwfc = 70.0 ,! same error if use 80.0
>  ecutrho = 180.0 , ! also fails if commented out
>

not good: ecutrho should be 4*70=280. You may however play with the
following parameter to speed up the calculation:


>  ecutfock =180.0,  ! also fails if commented out
>

I am not 100% sure that the code works with spin-orbit and hybrid
functionals, though:


>  lspinorb=.true.,
>  noncolin=.true.,
>

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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Re: [Pw_forum] [Non-DoD Source] Re: QE 6.0 intel compile 'open socket' error

2016-10-27 Thread Paolo Giannozzi 
"configure" recognizes mkl, if present and properly installed. The link to
libraries should be in BLAS_LIBS, but you may also need to specify in
IFLAGS the directory where files to be included can be found.

Paolo

On Thu, Oct 27, 2016 at 9:47 PM, Downs, Andrew S CTR USARMY ARL (US) <
andrew.s.downs3@mail.mil> wrote:

> Paolo,
>
> Thank you.  On which line in the make.inc would I link them?  Is there an
> example for intel/MKL builds?
>
> -Andrew Downs
>
> -Original Message-
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Paolo Giannozzi
> Sent: Thursday, October 27, 2016 3:42 PM
> To: PWSCF Forum 
> Subject: [Non-DoD Source] Re: [Pw_forum] QE 6.0 intel compile 'open
> socket' error
>
> All active links contained in this email were disabled. Please verify the
> identity of the sender, and confirm the authenticity of all links contained
> within the message prior to copying and pasting the address to a Web
> browser.
>
>
> 
>
>
>
> Intel DFTI FFT's are contained in the Intel MKL libraries. You should link
> them if you have them installed
>
>
> Paolo
>
>
> On Thu, Oct 27, 2016 at 8:10 PM, Downs, Andrew S CTR USARMY ARL (US) <
> andrew.s.downs3@mail.mil < Caution-mailto:andrew.s.downs3@mail.mil
> > > wrote:
>
>
> Hello again,
>
> I did eventually get QE6.0 to build on our Cray XC-40 by setting
> the arch type to crayxt, and some other small changes, however, I can only
> get it to work with GCC.  I'd really like to compile it with Intel (we have
> Intel 16)  but for whatever reason, it seems like no matter what I change,
> I always get hung up on the same 'open socket' spot.
>
> Build output:
>
> ftn -openmp -o pw.x \
>pwscf.o  libpw.a ../../Modules/libqemod.a
> ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a 
> /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a
> /p/home/adowns/useraide/qe6/qe-6.0//iotk/src/libiotk.a
> /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a(sockets.o): In
> function `open_socket':
> sockets.c:(.text+0x88): warning: Using 'getaddrinfo' in statically
> linked applications requires at runtime the shared libraries from the glibc
> version used for linking
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cft_1z_':
> fft_scalar.f90:(.text+0x38f): undefined reference to
> `dfti_compute_backward_zz'
> fft_scalar.f90:(.text+0x74f): undefined reference to
> `dfti_compute_forward_zz'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcft_1z_mp_init_dfti_':
> fft_scalar.f90:(.text+0x928): undefined reference to
> `dfti_create_descriptor_1d'
> fft_scalar.f90:(.text+0x953): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x97e): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x9aa): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x9d5): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0xa1c): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0xa48): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0xa6a): undefined reference to
> `dfti_commit_descriptor_external'
> fft_scalar.f90:(.text+0xc16): undefined reference to
> `dfti_free_descriptor_external'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cft_2xy_':
> fft_scalar.f90:(.text+0xf1c): undefined reference to
> `dfti_compute_backward_z'
> fft_scalar.f90:(.text+0x1220): undefined reference to
> `dfti_compute_forward_z'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcft_2xy_mp_init_dfti_':
> fft_scalar.f90:(.text+0x1474): undefined reference to
> `dfti_create_descriptor_highd'
> fft_scalar.f90:(.text+0x14a4): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x14ea): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x151b): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x1573): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0x15a4): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0x15cb): undefined reference to
> `dfti_commit_descriptor_external'
> fft_scalar.f90:(.text+0x19d9): undefined reference to
> `dfti_free_descriptor_external'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cfft3d_':
> fft_scalar.f90:(.text+0x1ebb): undefined reference to
> `dfti_compute_backward_z'
> fft_scalar.f90:(.text+0x2262): undefined reference to
> `dfti_compute_forward_z'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcfft3d_mp_init_dfti_':
>

[Pw_forum] LSDA calculation with Hybrid functional

2016-10-27 Thread Rita Maji 
Dear all,
during LSDA calcultion with hybrid functional (PBE0) it is not writing
total and absolute magnetization and also all the contribution to total
energy, can anybody help me .


Thanking You,
Rita Maji
NISER, Bhubaneswar
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[Pw_forum] How to generate core excited pseudopotentials

2016-10-27 Thread Karim Elgammal 
On Thu, Oct 27, 2016 at 10:43 PM, Karim Elgammal  wrote:

> Dears;
> "sorry if this topic, maybe repeated"
> ​Maybe my question seems dump, but I was wanted to calculated the core -
> level shift following the example "CLS_FS". I am using the ONCV
> pseudopotentials for the scf calculation​, then it happens that we get
> interested in the core level shift, and according to the example readme, I
> need a "core-excited" pseudopotential which should be consistent with my
> already used ONCV PP here for example.
>
> Thus, I was wondering how to modify the ONCV PP to get a version which is
> core-excited?
>
> I had a look for the ld1.x utility, but it seems that it is to generate a
> pseudopotential from scratch, which is out of my expertise, didn't get
> which option is needed for core-excited as well.
>
>
> --
> Thank you and Best Regards;
> Yours;
> *Karim Elgammal*
> *K​TH​*
>



-- 
Thank you and Best Regards;
Yours;
*Karim Elgammal*
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[Pw_forum] ERROR dexx is negative

2016-10-27 Thread Eduardo Menendez 
Hi,
I get this error when trying to perform a noncollinear hybrid functinal
calculation, and I  get the error

%%%
 Error in routine electrons (1):
 dexx is negative!   Check that exxdiv_treatment is appropriate for the
system

Below is a summary of the input, there are some comments on variations tha
also give the same error. Notably, if nqx1,2,3=1 I get no error.

 
 calculation = 'scf' ,
   outdir = './tmp',
   pseudo_dir = '/home/emenendez/PseudosPW'
  prefix = 'mapi' ,
 tstress = .false.,
 tprnfor = .true. ,
  wf_collect=.true.
 /
 
   ibrav = 0,
!   celldm(1) = 1.889726
 nat = 24,
ntyp = 5,
 ecutwfc = 70.0 ,! same error if use 80.0
 ecutrho = 180.0 , ! also fails if commented out
 ecutfock =180.0,  ! also fails if commented out
 occupations = 'smearing' ,
 degauss = 0.01 ,
smearing = 'gaussian' ,
input_dft = 'hse',
nqx1=3,nqx2=3,nqx3=3, ! no dexx error if  nqx's=1
  exxdiv_treatment = 'vcut_ws',
  x_gamma_extrapolation=.false.,
  ecutvcut = 0.7,
 lspinorb=.true.,
 noncolin=.true.,
 /
 
electron_maxstep = 90,
conv_thr = 1.0D-6 ,
adaptive_thr = .true. , ! same error if .false.
 startingpot = 'atomic' ,
 startingwfc = 'random' ,
 mixing_mode = 'plain' ,
 mixing_beta = 0.7D0,
  diagonalization = 'david' ,
 /
ATOMIC_SPECIES
C   12.011 C_ONCV_PBE-1.0.upf
N   14.0067N_ONCV_PBE-1.0.upf
H   1.0079 H_ONCV_PBE-1.0.upf
Pb  207.2  Pb_ONCV_PBE-1.0_r.oncvpsp.upf
I   126.9045   I_ONCV_PBE-1.1_r.oncvpsp.upf

CELL_PARAMETERS (angstrom)
   8.715251232  -0.117166372   0.009537918
   4.176749004   7.610265512   0.021528301
  -4.197014982  -2.449751262   7.253510960
ATOMIC_POSITIONS (crystal)
C0.054060349   0.579361243   0.784068065
.

K_POINTS automatic
3 3 3 0 0 0

So, what can I do?

Thanks,

Eduardo Menendez Proupin
Departamento de Fisica, Facultad de Ciencias, Universidad de Chile
URL: http://www.gnm.cl/emenendez
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Re: [Pw_forum] [Non-DoD Source] Re: QE 6.0 intel compile 'open socket' error

2016-10-27 Thread Downs, Andrew S CTR USARMY ARL (US) 
Paolo,

Thank you.  On which line in the make.inc would I link them?  Is there an 
example for intel/MKL builds?

-Andrew Downs

-Original Message-
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf 
Of Paolo Giannozzi
Sent: Thursday, October 27, 2016 3:42 PM
To: PWSCF Forum 
Subject: [Non-DoD Source] Re: [Pw_forum] QE 6.0 intel compile 'open socket' 
error

All active links contained in this email were disabled. Please verify the 
identity of the sender, and confirm the authenticity of all links contained 
within the message prior to copying and pasting the address to a Web browser. 






Intel DFTI FFT's are contained in the Intel MKL libraries. You should link them 
if you have them installed


Paolo


On Thu, Oct 27, 2016 at 8:10 PM, Downs, Andrew S CTR USARMY ARL (US) 
 > 
wrote:


Hello again,

I did eventually get QE6.0 to build on our Cray XC-40 by setting the 
arch type to crayxt, and some other small changes, however, I can only get it 
to work with GCC.  I'd really like to compile it with Intel (we have Intel 16)  
but for whatever reason, it seems like no matter what I change, I always get 
hung up on the same 'open socket' spot.

Build output:

ftn -openmp -o pw.x \
   pwscf.o  libpw.a ../../Modules/libqemod.a 
../../FFTXlib/libqefft.a ../../LAXlib/libqela.a 
/p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a 
/p/home/adowns/useraide/qe6/qe-6.0//iotk/src/libiotk.a
/p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a(sockets.o): In function 
`open_socket':
sockets.c:(.text+0x88): warning: Using 'getaddrinfo' in statically 
linked applications requires at runtime the shared libraries from the glibc 
version used for linking
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalar_mp_cft_1z_':
fft_scalar.f90:(.text+0x38f): undefined reference to 
`dfti_compute_backward_zz'
fft_scalar.f90:(.text+0x74f): undefined reference to 
`dfti_compute_forward_zz'
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalarcft_1z_mp_init_dfti_':
fft_scalar.f90:(.text+0x928): undefined reference to 
`dfti_create_descriptor_1d'
fft_scalar.f90:(.text+0x953): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x97e): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x9aa): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x9d5): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0xa1c): undefined reference to 
`dfti_set_value_dblval'
fft_scalar.f90:(.text+0xa48): undefined reference to 
`dfti_set_value_dblval'
fft_scalar.f90:(.text+0xa6a): undefined reference to 
`dfti_commit_descriptor_external'
fft_scalar.f90:(.text+0xc16): undefined reference to 
`dfti_free_descriptor_external'
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalar_mp_cft_2xy_':
fft_scalar.f90:(.text+0xf1c): undefined reference to 
`dfti_compute_backward_z'
fft_scalar.f90:(.text+0x1220): undefined reference to 
`dfti_compute_forward_z'
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalarcft_2xy_mp_init_dfti_':
fft_scalar.f90:(.text+0x1474): undefined reference to 
`dfti_create_descriptor_highd'
fft_scalar.f90:(.text+0x14a4): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x14ea): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x151b): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x1573): undefined reference to 
`dfti_set_value_dblval'
fft_scalar.f90:(.text+0x15a4): undefined reference to 
`dfti_set_value_dblval'
fft_scalar.f90:(.text+0x15cb): undefined reference to 
`dfti_commit_descriptor_external'
fft_scalar.f90:(.text+0x19d9): undefined reference to 
`dfti_free_descriptor_external'
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalar_mp_cfft3d_':
fft_scalar.f90:(.text+0x1ebb): undefined reference to 
`dfti_compute_backward_z'
fft_scalar.f90:(.text+0x2262): undefined reference to 
`dfti_compute_forward_z'
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalarcfft3d_mp_init_dfti_':
fft_scalar.f90:(.text+0x2522): undefined reference to 
`dfti_create_descriptor_highd'
fft_scalar.f90:(.text+0x2552): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x25a0): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x25d1): undefined reference to 
`dfti_set_value_intval'
fft_scalar.f90:(.text+0x2637): undefined reference to 
`dfti_set_value_dblval'
fft_scalar.f90:(.text+0x2674): undefined

Re: [Pw_forum] QE 6.0 intel compile 'open socket' error

2016-10-27 Thread Paolo Giannozzi 
Intel DFTI FFT's are contained in the Intel MKL libraries. You should link
them if you have them installed

Paolo

On Thu, Oct 27, 2016 at 8:10 PM, Downs, Andrew S CTR USARMY ARL (US) <
andrew.s.downs3@mail.mil> wrote:

> Hello again,
>
> I did eventually get QE6.0 to build on our Cray XC-40 by setting the arch
> type to crayxt, and some other small changes, however, I can only get it to
> work with GCC.  I'd really like to compile it with Intel (we have Intel
> 16)  but for whatever reason, it seems like no matter what I change, I
> always get hung up on the same 'open socket' spot.
>
> Build output:
>
> ftn -openmp -o pw.x \
>pwscf.o  libpw.a ../../Modules/libqemod.a
> ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a 
> /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a
> /p/home/adowns/useraide/qe6/qe-6.0//iotk/src/libiotk.a
> /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a(sockets.o): In function
> `open_socket':
> sockets.c:(.text+0x88): warning: Using 'getaddrinfo' in statically linked
> applications requires at runtime the shared libraries from the glibc
> version used for linking
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cft_1z_':
> fft_scalar.f90:(.text+0x38f): undefined reference to
> `dfti_compute_backward_zz'
> fft_scalar.f90:(.text+0x74f): undefined reference to
> `dfti_compute_forward_zz'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcft_1z_mp_init_dfti_':
> fft_scalar.f90:(.text+0x928): undefined reference to
> `dfti_create_descriptor_1d'
> fft_scalar.f90:(.text+0x953): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x97e): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x9aa): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x9d5): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0xa1c): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0xa48): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0xa6a): undefined reference to
> `dfti_commit_descriptor_external'
> fft_scalar.f90:(.text+0xc16): undefined reference to `dfti_free_descriptor_
> external'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cft_2xy_':
> fft_scalar.f90:(.text+0xf1c): undefined reference to
> `dfti_compute_backward_z'
> fft_scalar.f90:(.text+0x1220): undefined reference to
> `dfti_compute_forward_z'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcft_2xy_mp_init_dfti_':
> fft_scalar.f90:(.text+0x1474): undefined reference to
> `dfti_create_descriptor_highd'
> fft_scalar.f90:(.text+0x14a4): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x14ea): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x151b): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x1573): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0x15a4): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0x15cb): undefined reference to
> `dfti_commit_descriptor_external'
> fft_scalar.f90:(.text+0x19d9): undefined reference to
> `dfti_free_descriptor_external'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cfft3d_':
> fft_scalar.f90:(.text+0x1ebb): undefined reference to
> `dfti_compute_backward_z'
> fft_scalar.f90:(.text+0x2262): undefined reference to
> `dfti_compute_forward_z'
> ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcfft3d_mp_init_dfti_':
> fft_scalar.f90:(.text+0x2522): undefined reference to
> `dfti_create_descriptor_highd'
> fft_scalar.f90:(.text+0x2552): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x25a0): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x25d1): undefined reference to
> `dfti_set_value_intval'
> fft_scalar.f90:(.text+0x2637): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0x2674): undefined reference to
> `dfti_set_value_dblval'
> fft_scalar.f90:(.text+0x269b): undefined reference to
> `dfti_commit_descriptor_external'
> fft_scalar.f90:(.text+0x2aad): undefined reference to
> `dfti_free_descriptor_external'
> make[2]: *** [pw.x] Error 1
> make[2]: Leaving directory `/p/home/adowns/useraide/qe6/qe-6.0/PW/src'
> make[1]: *** [pw] Error 1
> make[1]: Leaving directory `/p/home/adowns/useraide/qe6/qe-6.0/PW'
> make: *** [pw] Error 1
>
>
> my configure line:
> ./configure ARCH=crayxt MPIF90=ftn F77=ftn F90=ftn FFLAGS="-O3" CC=cc
> CFLAGS=-O3 --prefix=/usr/cta/unsupported/qe/6.0_intel -enable-parallel
> -enable-openmp
>
>
> my make.inc file is as follows:
>
> # make.inc.  Generated from make.inc.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,

Re: [Pw_forum] qe-6.0 consistent errors when testing

2016-10-27 Thread Paolo Giannozzi 
The "langevin" test is irreproducible by its nature. All others
discrepancies are small. Nothing to worry about, at a first glance

Paolo

On Thu, Oct 27, 2016 at 9:30 PM, Fabricio Cannini 
wrote:

> Hello there
>
>
> I'm running tests with QE version 6.0 and i'm having repeatedly the same
> errors, no matter what compiler version (gfortran 4.8.2 and 5.3.0) ,
> library (openblas, atlas, netlib) openmpi version (1.8.8 , 1.10.4) or
> flags used. The results differ from the expected always in the exact
> same amounts. The errors only happen when running the parallel tests
> (make run-tests-pw-parallel).
>
>
> Compilation was configured with the following options:
> '''
> --enable-openmp
> --enable-xml
> --enable-parallel
> --without-scalapack
> --without-elpa
> '''
>
> Here's the link to the errors.
> http://pastebin.com/z5B3GgJu
>
>
> In the words of Barry Burton, WHAT IS THIS?
>
>
>
> TIA,
> Fabricio
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[Pw_forum] qe-6.0 consistent errors when testing

2016-10-27 Thread Fabricio Cannini 
Hello there


I'm running tests with QE version 6.0 and i'm having repeatedly the same 
errors, no matter what compiler version (gfortran 4.8.2 and 5.3.0) , 
library (openblas, atlas, netlib) openmpi version (1.8.8 , 1.10.4) or 
flags used. The results differ from the expected always in the exact 
same amounts. The errors only happen when running the parallel tests 
(make run-tests-pw-parallel).


Compilation was configured with the following options:
'''
--enable-openmp
--enable-xml
--enable-parallel
--without-scalapack
--without-elpa
'''

Here's the link to the errors.
http://pastebin.com/z5B3GgJu


In the words of Barry Burton, WHAT IS THIS?



TIA,
Fabricio
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[Pw_forum] QE 6.0 intel compile 'open socket' error

2016-10-27 Thread Downs, Andrew S CTR USARMY ARL (US) 
Hello again,

I did eventually get QE6.0 to build on our Cray XC-40 by setting the arch type 
to crayxt, and some other small changes, however, I can only get it to work 
with GCC.  I'd really like to compile it with Intel (we have Intel 16)  but for 
whatever reason, it seems like no matter what I change, I always get hung up on 
the same 'open socket' spot.

Build output:

ftn -openmp -o pw.x \
   pwscf.o  libpw.a ../../Modules/libqemod.a ../../FFTXlib/libqefft.a 
../../LAXlib/libqela.a /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a 
/p/home/adowns/useraide/qe6/qe-6.0//iotk/src/libiotk.a
/p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a(sockets.o): In function 
`open_socket':
sockets.c:(.text+0x88): warning: Using 'getaddrinfo' in statically linked 
applications requires at runtime the shared libraries from the glibc version 
used for linking
../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalar_mp_cft_1z_':
fft_scalar.f90:(.text+0x38f): undefined reference to `dfti_compute_backward_zz'
fft_scalar.f90:(.text+0x74f): undefined reference to `dfti_compute_forward_zz'
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalarcft_1z_mp_init_dfti_':
fft_scalar.f90:(.text+0x928): undefined reference to `dfti_create_descriptor_1d'
fft_scalar.f90:(.text+0x953): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x97e): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x9aa): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x9d5): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0xa1c): undefined reference to `dfti_set_value_dblval'
fft_scalar.f90:(.text+0xa48): undefined reference to `dfti_set_value_dblval'
fft_scalar.f90:(.text+0xa6a): undefined reference to 
`dfti_commit_descriptor_external'
fft_scalar.f90:(.text+0xc16): undefined reference to 
`dfti_free_descriptor_external'
../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalar_mp_cft_2xy_':
fft_scalar.f90:(.text+0xf1c): undefined reference to `dfti_compute_backward_z'
fft_scalar.f90:(.text+0x1220): undefined reference to `dfti_compute_forward_z'
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalarcft_2xy_mp_init_dfti_':
fft_scalar.f90:(.text+0x1474): undefined reference to 
`dfti_create_descriptor_highd'
fft_scalar.f90:(.text+0x14a4): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x14ea): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x151b): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x1573): undefined reference to `dfti_set_value_dblval'
fft_scalar.f90:(.text+0x15a4): undefined reference to `dfti_set_value_dblval'
fft_scalar.f90:(.text+0x15cb): undefined reference to 
`dfti_commit_descriptor_external'
fft_scalar.f90:(.text+0x19d9): undefined reference to 
`dfti_free_descriptor_external'
../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalar_mp_cfft3d_':
fft_scalar.f90:(.text+0x1ebb): undefined reference to `dfti_compute_backward_z'
fft_scalar.f90:(.text+0x2262): undefined reference to `dfti_compute_forward_z'
../../FFTXlib/libqefft.a(fft_scalar.o): In function 
`fft_scalarcfft3d_mp_init_dfti_':
fft_scalar.f90:(.text+0x2522): undefined reference to 
`dfti_create_descriptor_highd'
fft_scalar.f90:(.text+0x2552): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x25a0): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x25d1): undefined reference to `dfti_set_value_intval'
fft_scalar.f90:(.text+0x2637): undefined reference to `dfti_set_value_dblval'
fft_scalar.f90:(.text+0x2674): undefined reference to `dfti_set_value_dblval'
fft_scalar.f90:(.text+0x269b): undefined reference to 
`dfti_commit_descriptor_external'
fft_scalar.f90:(.text+0x2aad): undefined reference to 
`dfti_free_descriptor_external'
make[2]: *** [pw.x] Error 1
make[2]: Leaving directory `/p/home/adowns/useraide/qe6/qe-6.0/PW/src'
make[1]: *** [pw] Error 1
make[1]: Leaving directory `/p/home/adowns/useraide/qe6/qe-6.0/PW'
make: *** [pw] Error 1


my configure line:
./configure ARCH=crayxt MPIF90=ftn F77=ftn F90=ftn FFLAGS="-O3" CC=cc 
CFLAGS=-O3 --prefix=/usr/cta/unsupported/qe/6.0_intel -enable-parallel 
-enable-openmp


my make.inc file is as follows:

# make.inc.  Generated from make.inc.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 $<

# Top QE directory, useful for locating libraries,  linking QE with plugins
# The following syntax should always point to TOPDIR:

Re: [Pw_forum] About ld1.x

2016-10-27 Thread Paolo Giannozzi 
It's Phys. Rev. A, not B, and it is correctly referenced in the distributed
files INPUT_LD1.*

Paolo

On Thu, Oct 27, 2016 at 7:45 PM, robert.guzman 
wrote:

> Dear users of QE.
>
> I was reading  a web page
> (http://phya.snu.ac.kr/~nmcuong/board/physics/INPUT_LD1.html) where
> explain the keys of ld1.x code. In the last part of this web page,
> appears references, but I am thinking that the last reference is
> incorrect because I could not find it. It is PRB 55, 191 (1997). Someone
> know which is the correct reference.
>
> Best Regards.
>
> R.M. Guzman Arellano.
> Instituto Balseiro - Argentina
>
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-- 
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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] About ld1.x

2016-10-27 Thread Andrea Dal Corso 
Sorry, it is PRA not PRB.

Andrea

On Thu, 2016-10-27 at 14:45 -0300, robert.guzman wrote:
> Dear users of QE.
> 
> I was reading  a web page 
> (http://phya.snu.ac.kr/~nmcuong/board/physics/INPUT_LD1.html) where 
> explain the keys of ld1.x code. In the last part of this web page, 
> appears references, but I am thinking that the last reference is 
> incorrect because I could not find it. It is PRB 55, 191 (1997). Someone 
> know which is the correct reference.
> 
> Best Regards.
> 
> R.M. Guzman Arellano.
> Instituto Balseiro - Argentina
> 
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Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265  Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalco...@sissa.it

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[Pw_forum] About ld1.x

2016-10-27 Thread robert.guzman 
Dear users of QE.

I was reading  a web page 
(http://phya.snu.ac.kr/~nmcuong/board/physics/INPUT_LD1.html) where 
explain the keys of ld1.x code. In the last part of this web page, 
appears references, but I am thinking that the last reference is 
incorrect because I could not find it. It is PRB 55, 191 (1997). Someone 
know which is the correct reference.

Best Regards.

R.M. Guzman Arellano.
Instituto Balseiro - Argentina

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Re: [Pw_forum] QE 6.0 major include changes?

2016-10-27 Thread Paolo Giannozzi 
'--with-netlib' replaces '--with-internal-lapack' and '--with-internal-blas'

On Thu, Oct 27, 2016 at 5:30 PM, Downs, Andrew S CTR USARMY ARL (US) <
andrew.s.downs3@mail.mil> wrote:

> Hello All,
>
> I'm trying to compile (ideally) QE 6.0 on a Cray XC-40 with the intel 16
> compiler.  I tried to diagnose a linking issue that showed many undefined
> references (I'm sure I'm not setting up make.inc correctly) but even after
> I tried making several drastic changes, I kept running into the same issue
> with undefined references.  I gave up and tried to see if I could even get
> it to build with GCC, and have also had no luck.
>
> I notice in the new make.inc file:
>
> # If you have nothing better, use the local copy :
> # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
> # BLAS_LIBS_SWITCH = internal
>
> I'd love to use as many 'internal' items as I can to remove variables for
> linking failure, but I can't even find blas.a !  It looks like it's not
> included with QE 6, neither is LAPACK or SCALAPACK.
>
> Have internal options been ripped from the distribution in 6?  I noticed
> configure didn't understand '--with-internal-lapack' ect.
>
> I'm not sure what I can compile against with GCC if internal options are
> not available.  Has anyone been able to build QE 6 yet?
>
> -Andrew
>
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-- 
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] Regarding energy calculation in solvent medium

2016-10-27 Thread Rameswar Bhattacharjee 
Dear QE users,

I want to estimate the binding energy of a complex in water (solvent)
medium. Can anybody tell me how to use a implicit solvent model in QE to
obtain the solvation energy? Thank you


-- 

*best wishesRameswar Bhattacharjee*
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Re: [Pw_forum] Charge of a supercell with a vacancy

2016-10-27 Thread David Foster 
Dear Mostafa

Thanks for your help.

Regards
 
 David Foster
 



On Thu, 10/27/16, Mostafa Youssef  wrote:

 Subject: Re: [Pw_forum] Charge of a supercell with a vacancy
 To: "pw_forum@pwscf.org" 
 Date: Thursday, October 27, 2016, 1:48 AM
 
 
 
  
 
 
 
 Dear
 David,
 
 
 
 In experiments , neutral O2 gas leaves the TiO2 crystal
 causing the creation of oxygen vacancies behind.
  However, these vacancies can have any charge state.
  Neutral in which the two electrons (reminiscent of O2-
 ion) set around the vacancy forming polarons,
  2+ in which the two electrons leaves the vacant site
 and go somewhere else, or 1+ which is intermediate
 between the past two cases. 
 
 
 
 Have a look at the following paper for theoretical
 analysis of the oxygen vacancy in TiO2:
 J. Phys. Chem. C 2010, 114, 21694–21704
 
 
 
 
 
 
 For an experimental point view, have a look at figure
 2.4 (and the associated discussion) in the following
 thesis:
 
 
 
 
https://scholar.google.com.eg/citations?view_op=view_citation=en=1Ga4WncJ=pubdate_for_view=1Ga4WncJ:u-x6o8ySG0sC
 
 
 
 
 
 
 
 
 
 Regards,
 Mostafa
 MIT
 
 
 
 -Inline Attachment Follows-
 
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[Pw_forum] QE 6.0 major include changes?

2016-10-27 Thread Downs, Andrew S CTR USARMY ARL (US) 
Hello All,

I'm trying to compile (ideally) QE 6.0 on a Cray XC-40 with the intel 16 
compiler.  I tried to diagnose a linking issue that showed many undefined 
references (I'm sure I'm not setting up make.inc correctly) but even after I 
tried making several drastic changes, I kept running into the same issue with 
undefined references.  I gave up and tried to see if I could even get it to 
build with GCC, and have also had no luck.  

I notice in the new make.inc file:

# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal

I'd love to use as many 'internal' items as I can to remove variables for 
linking failure, but I can't even find blas.a !  It looks like it's not 
included with QE 6, neither is LAPACK or SCALAPACK.

Have internal options been ripped from the distribution in 6?  I noticed 
configure didn't understand '--with-internal-lapack' ect.

I'm not sure what I can compile against with GCC if internal options are not 
available.  Has anyone been able to build QE 6 yet?

-Andrew

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Re: [Pw_forum] Default color for xcrysden isosurface

2016-10-27 Thread Mostafa Youssef 
Resolved.  Clicking the box "Render +/- isovalue"  restores the default red and 
blue colors.



Mostafa
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[Pw_forum] Default color for xcrysden isosurface

2016-10-27 Thread Mostafa Youssef 
Dear all,

This is an Xcrysden usage question, but since most QE users use Xcrysden, I'm 
posting here as well.

I'm using xcrysden version 1.5.60 on windows using cygwin.  The default color 
for 3D isosurface is yellow.  However, in older versions it was red (+) and 
blue (-).  For consistency purpose, I want to use the same red and blue  which 
were the default in previous versions. I would appreciate it if someone still 
has one of the older versions  and can tell me the exact RGB ingredients of the 
default red and blue.

For example the current default is yellow and has RGB parameters:
R: 1.00
G:1.00
B:0.20

Your help is appreciated
Mostafa
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[Pw_forum] two different pseudopotential in a relax calculation

2016-10-27 Thread Neha Bothra 
Dear all,
I am trying to relax a system in which methanol is kept at 7
ang distance from Au atom doped in graphene. For this I am using
generalized gradient approximation (GGA) with the PBE exchange-correlation
functional and *Vanderbilt ultrasoft pseudopotential*. But methanol is
getting dissociated.
   But when I am taking the above mentioned pseudopotential for
Au only and *RRKJUS ultrasoft pseudopotential* (GGA with the PBE
exchange-correlation functional) for other atoms ( C, H and O) then
methanol is not getting dissociated at the distance of 4 ang only.
So I want to ask is it correct to take two different
pseudopotential together for further calculation (e.g. nudged elastic band
calculation)

Thank you in advance.

Thanks and Regards,
Neha Bothra,
Ph.D student,
JNCASR,
Bengaluru, India.
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[Pw_forum] Fw: metadyn.c error

2016-10-27 Thread Eong Sheng Goh 
Dear all,


I am encountering a problem during the installation of Quantum Espresso v6.0. 
The basic packages can compiled successfully, but when compiling plumed, gipaw 
and west, the following errors concerning metadyn.c comes out:


metadyn.c(1120): error: expected a declaration

  {
  ^

metadyn.c(1200): error: expected a type specifier
read_restraint(_data); // read META_INP
   ^

metadyn.c(1200): warning #77: this declaration has no storage class or type 
specifier
read_restraint(_data); // read META_INP
^

metadyn.c(1200): warning #147: declaration is incompatible with "void 
read_restraint(struct mtd_data_s *)" (declared at line 1136 of "metadyn.h")
read_restraint(_data); // read META_INP
^

metadyn.c(1202): error: expected a declaration
if(colvar.nconst==0) return;  // no CVs, no party!

.



I am using Intel ifort 11 and mkl in my compilation.

Thank you for any help.


Regards

Eong Sheng
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