[Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells

[Mostafa Youssef]

Thank you Prof. Giannozzi.  I tested running PWscf to calculate the ground state of monoclinic ZrO2 under finite homogeneous electric field using PAW PP.  I could not find error messages in the output file to warn against using PAW PP. After the first electronic step, I can see the Berry phase calculations running smoothly.

I'm using the latest version of Q.E. , v.5.1.1. and below is the input file I used.  (The PAW PP are from the PSLIB.)

Thank you for your help!
Mostafa Youssef
MIT

&CONTROL
   calculation =   'scf'   ,
   verbosity = 'high' ,
   restart_mode = 'from_scratch' ,
   prefix='ZrO2field' ,
   lelfield=.true.,
   nberrycyc=5
   outdir='/home/mostafa/scratch' ,
   pseudo_dir = '/home/mostafa/Pseudo' ,
   tstress = .true.  ,
   tprnfor= .true.  ,
  ! nstep = 200
   etot_conv_thr = 1.0D-5  ,
   forc_conv_thr = 1.0D-4 ,
 /
 &SYSTEM
   ibrav = 0 ,
    nat  =  12 ,
   ntyp  =  2 ,
   nbnd  = 57 ,
  ecutwfc  =  30.0 ,
  ecutrho  =  240.0 ,
  occupations = 'fixed',
 /
 &ELECTRONS
                    diagonalization='david',
                    mixing_mode = 'plain' ,
                    mixing_beta = 0.7,
                    conv_thr  =  1.0d-8  ,
                    startingwfc='file',
        efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0
 /

CELL_PARAMETERS (angstrom)
   5.189965747  -0.000007006  -0.002141956
  -0.000007049   5.238515103   0.000001854
  -0.905139810   0.000003114   5.303173936
ATOMIC_SPECIES
   Zr   91.224    Zr.pbe-spn-kjpaw_psl.0.2.3.upf
   O    15.9994   O.pbe-n-kjpaw_psl.0.1.upf
ATOMIC_POSITIONS (crystal)
Zr      -0.000557560   0.000094241  -0.000195601
Zr      -0.000582096   0.412544098   0.499834659
Zr       0.448111392   0.912556904   0.579763060
Zr       0.448101200   0.500091161   0.079794722
O        0.272545775   0.199845543   0.313995079
O        0.174768376   0.699867447   0.765505431
O        0.788062644   0.131237361   0.640894726
O        0.659267458   0.631148068   0.438855221
O        0.174850646   0.713107769   0.265525640
O        0.788180411   0.281699370   0.140856377
O        0.272465073   0.213166721   0.813976952
O        0.659131481   0.781858917   0.938902935
K_POINTS automatic
  4 4 12   1 1 1

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