Avoid obscure messages when local pseudopotentials are used with DFT+U


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11085 c92efa57-630b-4861-b058-cf58834340f0
Cleanup: function exc_t rather useless


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11086 c92efa57-630b-4861-b058-cf58834340f0
Input file wasn't properly written to a xml file by CP. Note that: 
all iotk commands in this routine should be moved into qexml.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11087 c92efa57-630b-4861-b058-cf58834340f0
More meta-GGA cleanup: CP now uses same interfaces tau_xc and tau_xc_spin
as PW, thus allowing more metaGGA to be used in CP as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11088 c92efa57-630b-4861-b058-cf58834340f0
Added optional options to head.x program for reducing memory usage.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11089 c92efa57-630b-4861-b058-cf58834340f0
Added optional options to head.x program for reducing memory usage.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11090 c92efa57-630b-4861-b058-cf58834340f0
One part was still missing.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11091 c92efa57-630b-4861-b058-cf58834340f0
Download of qe-gpu updated to v.14.06.0
PWgui uses now ".tar.gz", like all other packages, instead of ".tgz"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11092 c92efa57-630b-4861-b058-cf58834340f0
OpenMP bug in ESM fixed, thanks to Minoru Otani


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11093 c92efa57-630b-4861-b058-cf58834340f0
A few cases of unitialized variables, courtesy of Pietro Bonfa' 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11094 c92efa57-630b-4861-b058-cf58834340f0
The previous commit contained a change that wasn't supposed to be there
(I was verifying if phonon can be run after a vc-relax run; it actually 
does and no changes are needed since the data file does not appear as
produced by a vc-relax run)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11095 c92efa57-630b-4861-b058-cf58834340f0
Small fixes:
- check on pools (not implemented) and on procs/pools of restart files
- replaced STOP with CALL errore for parallel-safe exit



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11096 c92efa57-630b-4861-b058-cf58834340f0
Small bugfix: some compilers/MPI libraries crash if an unallocated array is broadcasted.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11097 c92efa57-630b-4861-b058-cf58834340f0
Wooops: missed one CALL to errore in previous commit (GS)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11098 c92efa57-630b-4861-b058-cf58834340f0
Small bug leading to crashes when restarting some type of constrained-magnetism calculations
(courtesy of Florian Thoele, ETHZ)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11099 c92efa57-630b-4861-b058-cf58834340f0
Do not waste time computing terms that give no contribution to the energy
(suggested by Marco Govoni)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11100 c92efa57-630b-4861-b058-cf58834340f0
Explanation of an otherwise mysterious workaround, cortesy of Minoru Otani


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11101 c92efa57-630b-4861-b058-cf58834340f0
Implemented vdW-DF-cx from K. Berland and P. Hyldgaard in Modules/funct.f90 and flib/functionals.f90 - see PRB 89, 035412 (2014)

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11102 c92efa57-630b-4861-b058-cf58834340f0
Inserted warning about vdW-DF + nspin>1 cases; fixed inconsistency in check for such cases, but generally now produce an error anyway, as this uncontrolled approximation should not be used

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11103 c92efa57-630b-4861-b058-cf58834340f0
Bug fix: k-point labels were not working with lattice parameters specified
by a, b, c, cosab ...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11104 c92efa57-630b-4861-b058-cf58834340f0