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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