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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">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.
<br>
<br>
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.)<br>
<br>
Thank you for your help!<br>
Mostafa Youssef<br>
MIT<br>
<br>
&CONTROL<br>
calculation = 'scf' ,<br>
verbosity = 'high' ,<br>
restart_mode = 'from_scratch' ,<br>
prefix='ZrO2field' ,<br>
lelfield=.true.,<br>
nberrycyc=5<br>
outdir='/home/mostafa/scratch' ,<br>
pseudo_dir = '/home/mostafa/Pseudo' ,<br>
tstress = .true. ,<br>
tprnfor= .true. , <br>
! nstep = 200<br>
etot_conv_thr = 1.0D-5 ,<br>
forc_conv_thr = 1.0D-4 ,<br>
/<br>
&SYSTEM<br>
ibrav = 0 ,<br>
nat = 12 , <br>
ntyp = 2 , <br>
nbnd = 57 ,<br>
ecutwfc = 30.0 ,<br>
ecutrho = 240.0 , <br>
occupations = 'fixed',<br>
/<br>
&ELECTRONS<br>
diagonalization='david',<br>
mixing_mode = 'plain' ,<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-8 , <br>
startingwfc='file',<br>
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0<br>
/<br>
<br>
CELL_PARAMETERS (angstrom)<br>
5.189965747 -0.000007006 -0.002141956<br>
-0.000007049 5.238515103 0.000001854<br>
-0.905139810 0.000003114 5.303173936<br>
ATOMIC_SPECIES<br>
Zr 91.224 Zr.pbe-spn-kjpaw_psl.0.2.3.upf<br>
O 15.9994 O.pbe-n-kjpaw_psl.0.1.upf<br>
ATOMIC_POSITIONS (crystal)<br>
Zr -0.000557560 0.000094241 -0.000195601<br>
Zr -0.000582096 0.412544098 0.499834659<br>
Zr 0.448111392 0.912556904 0.579763060<br>
Zr 0.448101200 0.500091161 0.079794722<br>
O 0.272545775 0.199845543 0.313995079<br>
O 0.174768376 0.699867447 0.765505431<br>
O 0.788062644 0.131237361 0.640894726<br>
O 0.659267458 0.631148068 0.438855221<br>
O 0.174850646 0.713107769 0.265525640<br>
O 0.788180411 0.281699370 0.140856377<br>
O 0.272465073 0.213166721 0.813976952<br>
O 0.659131481 0.781858917 0.938902935<br>
K_POINTS automatic <br>
4 4 12 1 1 1<br>
<br>
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