[QE-users] wrong celldm(3) with ibrav -13 in phonon

[Zeeshan Ahmad]

Hi,

I ran a ph.x and pw.x calculation on a ibrav=-13 system. When I run the q2r.x in the directory, I got the following error:

 Error in routine latgen (13):
     wrong celldm(3)

After a little printing stuff inside the file Modules/latgen.f90, I found that the control is going to ibrav=13 (with celldm(3)<0.d0) and not ibrav=-13 as I specified in the scf.in file. I wonder if this has to do with the recent change of lattice vectors for ibrav=-13 in the 6.5 version since the pw.x and ph.x do not give any error.

Here are the input scf, ph and q2r input files for reproducing.

scf.in

&CONTROL
                       title = 'Li2CO3'
                 calculation = 'scf'
                restart_mode = 'from_scratch'
                      outdir = './scf1'
                  pseudo_dir = '/home/azeeshan/pseudopot/all_pbe_UPF_v1.5'
                      prefix = 'Li2CO3'
                     disk_io = 'low'
                   verbosity = 'default'
               etot_conv_thr = 0.00001
               forc_conv_thr = 0.0001
                       nstep = 400
                     tstress = .true.
                     tprnfor = .true.
 /
 &SYSTEM
                       ibrav = -13
                   celldm(1) =   15.795917182
                   celldm(2) =   0.595028736 
		   celldm(3) =   0.7409843951
                   celldm(5) =   0.4192777936
                         nat = 12
                        ntyp = 3
                     ecutwfc = 60
                     ecutrho = 600
 /
 &ELECTRONS
            electron_maxstep = 200
                    conv_thr = 1.0D-11
              diago_thr_init = 1e-4
                 startingpot = 'atomic'
                 startingwfc = 'atomic'
                 mixing_mode = 'plain'
                 mixing_beta = 0.5
                 mixing_ndim = 8
             diagonalization = 'david'
 /
&IONS
                ion_dynamics = 'bfgs'
 /

ATOMIC_SPECIES
   Li    7.016003437  li_pbe_v1.4.uspp.F.UPF
    C   12.0107000000  c_pbe_v1.2.uspp.F.UPF                                                  
    O   15.9994000000  o_pbe_v1.2.uspp.F.UPF  

ATOMIC_POSITIONS crystal
Li 0.75080411 0.35557873 0.16417001
Li 0.64442127 0.24919589 0.66417001
Li 0.35557873 0.75080411 0.33582999
Li 0.24919589 0.64442127 0.83582999
C 0.93252757 0.93252757 0.75
C 0.06747243 0.06747243 0.25
O 0.67497784 0.67497784 0.75
O 0.32502216 0.32502216 0.25
O 0.21140108 0.91630278 0.687171
O 0.08369722 0.78859892 0.187171
O 0.91630278 0.21140108 0.812829
O 0.78859892 0.08369722 0.312829

K_POINTS automatic
8  8  6   0 0 0
——————————————————————————————————
ph.in

Li2CO3 phonon dispersion
&INPUTPH
        prefix = 'Li2CO3'
        tr2_ph = 1.0d-14
        ldisp = .true.
        nq1 = 2
        nq2 = 2
        nq3 = 2
        outdir = './scf1'
        fildyn = 'Li2CO31.dyn'
        amass(1) = 7.016003437
        amass(2) = 12.0107000000
	amass(3) = 15.9994000000
!	recover = .true.
/
——————————————————————————————————
q2r.in

&input
	fildyn = 'Li2CO31.dyn'
	zasr = 'crystal'
	flfrc = 'Li2CO31.fc'
/
——————————————————————————————————


Thanks,
-Zeeshan
--
Zeeshan Ahmad
PhD candidate, Mechanical Engineering
Carnegie Mellon University
https://www.andrew.cmu.edu/~azeeshan/ <http://www.andrew.cmu.edu/user/azeeshan/>
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