[Pw_forum] Further problems with vc-relax

[Jose C. Conesa]

Dear all,
After installing espresso 2.1 I found problems with vc-relax: at the difference with the behavior unit 
cell is not changed, and the stress pressure remains high and unchanged. Indeed, after the first 
occurrence of "entering subroutine stress" no reference to "Damped Cell-Dynamics Minimization" 
appeared , which did appear with the similar input file when running pwscf v 2.0!
Then I observed the message by Paolo Giannozzi on Nov. 5 stating that vc-relax in espresso does 
not work, and indicating a patch. I applied the patch and after make all (which seemed to go well), 
running the same input file the "Damped Cell-Dynamics Minimization" does appear, but now after 
the second scf cycle is finished and the second cycle of dynamics begins, the following lines 
ending in error appear:



     Entering Dynamics;  it =     2   time =  0.00484 pico-seconds

  new lattice vectors (alat unit) :
  -0.499764095   0.000000478   0.499763968
  -0.000000310   0.499764404   0.499764219
  -0.499764360   0.499764418   0.000000301
  new unit-cell volume =    308.4070 (a.u.)^3
  new positions in cryst coord
Ga       0.000000000   0.000000000   0.000000000
P        0.250000000   0.250000000   0.250000000
  new positions in cart coord (alat unit)
Ga      -0.000000000   0.000000000   0.000000000
P       -0.249882191   0.249882325   0.249882122

     Ekin =     0.00012185 Ryd   T =    4.3 K  Etot =   -17.79484077

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from checkallsym : error #         2
     not orthogonal operation
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
p0_22507:  p4_error: : 0



I attach the input file. Someone can help?
Best regards,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid  -  Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760


-------------- next part --------------
 &CONTROL
 title = 'GaP_opti_PZ Norm-conserving' ,calculation = 'vc-relax' ,
 restart_mode = 'from_scratch' ,
 outdir = '/home/jcconesa/esprdir/semicond/gap/temp//' ,
 pseudo_dir = '/usr/local/softext/espresso-2.1/pseudoext//' ,
 prefix = 'gapop' , tstress = .true. , tprnfor = .true. ,dt = 100.0
 /
 &SYSTEM
 ibrav = 2, celldm(1) = 10.73,nat = 2, ntyp = 2, ecutwfc = 16.0
 /
 &ELECTRONS
 conv_thr = 1.0d-8 ,mixing_beta = 0.7
 /
 &IONS
 ion_dynamics = 'damp'
 /
 &CELL
 cell_dynamics = 'damp-w'
 /
ATOMIC_SPECIES
   Ga   69.72000  Ga.pz-bhs.UPF
    P   30.97000  P.pz-bhs.UPF
ATOMIC_POSITIONS crystal
   Ga      0.00    0.00    0.00
    P      0.25    0.25    0.25
K_POINTS automatic
  6 6 6   0 0 0