[Pw_forum] bands.x

[Paolo Giannozzi]

"prefix" must be the same in the scf and in the "bands" run

P.

On Sun, 2014-11-09 at 18:02 -0500, Manu Hegde wrote:
> HI Ge,
> 
> 
> Here is my input file and Kpoints. Still it is showing the same error.
> 
> 
> &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/home/manu/espresso-5.1/bin/GaO_K/' ,
>                   pseudo_dir = '/home/manu/espresso-5.1/pseudo/' ,
>                       prefix = 'gafewband' ,
>                    verbosity = 'default' ,
>  /
>  &SYSTEM
>                        ibrav = 13,
>                            A = 12.208 ,
>                            B = 3.031 ,
>                            C = 5.751 ,
>                        cosAB = 0 ,
>                        cosAC = -0.23 ,
>                        cosBC = 0 ,
>                          nat = 20,
>                         ntyp = 2,
>                      ecutwfc = 70 ,
>                      ecutrho = 800 ,
>                         nbnd = 90,
>                  occupations = 'smearing' ,
>                      degauss = 0.001 ,
>                     smearing = 'gaussian' ,
>  /
>  &ELECTRONS
>             electron_maxstep = 200,
>                     conv_thr = 5.D-10 ,
>                  startingpot = 'file' ,
>                  startingwfc = 'atomic' ,
>                  mixing_mode = 'TF' ,
>                  mixing_beta = 0.4 ,
>                  mixing_ndim = 10,
>              diagonalization = 'david' ,
>  /
> ATOMIC_SPECIES
>    Ga   69.72300  Ga.pbe-n-van.UPF 
>     O   15.99400  O.pbe-van_ak.UPF 
> ATOMIC_POSITIONS crystal 
>    Ga      0.909000000    1.000000000    0.205000000    1  1  1 
>    Ga      0.841000000    0.500000000    0.685000000    1  1  1 
>    Ga      0.659000000    1.000000000    0.315000000    1  1  1 
>    Ga      0.591000000    0.500000000    0.795000000    1  1  1 
>    Ga      0.409000000    0.500000000    0.205000000    1  1  1 
>    Ga      0.341000000    1.000000000    0.685000000    1  1  1 
>    Ga      0.159000000    0.500000000    0.315000000    1  1  1 
>    Ga      0.091000000    1.000000000    0.795000000    1  1  1 
>     O      0.996000000    0.500000000    0.253000000    1  1  1 
>     O      0.827000000    1.000000000    0.439000000    1  1  1 
>     O      0.834000000    1.000000000    0.891000000    1  1  1 
>     O      0.673000000    0.500000000    0.561000000    1  1  1 
>     O      0.666000000    0.500000000    0.109000000    1  1  1 
>     O      0.496000000    1.000000000    0.253000000    1  1  1 
>     O      0.504000000    1.000000000    0.747000000    1  1  1 
>     O      0.327000000    0.500000000    0.439000000    1  1  1 
>     O      0.334000000    0.500000000    0.891000000    1  1  1 
>     O      0.166000000    1.000000000    0.109000000    1  1  1 
>     O      0.173000000    1.000000000    0.561000000    1  1  1 
>     O      0.000400000    0.500000000    0.747000000    1  1  1 
> K_POINTS tpiba_b 
> 6 
>    0.000000000    0.500000000    0.000000000      1.000000000 
>    0.500000000    0.500000000    0.000000000      1.000000000 
>    0.000000000    0.000000000    0.000000000      1.000000000 
>    0.500000000    0.000000000    0.500000000      1.000000000 
>    0.500000000    0.500000000    0.500000000      1.000000000 
>    0.000000000    0.500000000    0.500000000      1.000000000 
> 
> 
> 
> On Fri, Nov 7, 2014 at 2:04 PM, xiaochuan Ge <ustc.scgyer at gmail.com>
> wrote:
>         Sorry I made a mistake, you do not set this variable by hand,
>         you should use kpoint 0 0 0 instead of using kpoint{gamma}
>         
>         
>         On Friday, November 7, 2014, xiaochuan Ge
>         <ustc.scgyer at gmail.com> wrote:
>                 You may want to try to set "gamma_only=.false." In
>                 your scf calculation. 
>                 
>                 On Friday, November 7, 2014, Manu Hegde
>                 <mhegde at uwaterloo.ca> wrote:
>                         Hello All,
>                         
>                         
>                         I am using latest version if QE (5.1). Is the
>                         error regarding gamma point fixed.? I was just
>                         trying to plot the bands it was showing the
>                         same error. I have gone through the previous
>                         threads, I did what suggested by you guys. But
>                         still it is showing the error. Any
>                         suggestions?.
>                         
>                         Error in routine bands (1):
>                              gamma_only case not implemented
>                         
>                         
>                         Regards,
>                         Manu
>                         
>                 
>                 
>                 -- 
>                 ===================
>                 Dr. Xiaochuan Ge (Giovanni)
>                 Center for Functional Nanomaterials
>                 Brookhaven national laboratory 
>                 ===================
>                 
>         
>         
>         -- 
>         ===================
>         Dr. Xiaochuan Ge (Giovanni)
>         Center for Functional Nanomaterials
>         Brookhaven national laboratory 
>         ===================
>         
>         
>         
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222