Re: [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells
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 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 , / ibrav = 0 , nat = 12 , ntyp = 2 , nbnd = 57 , ecutwfc = 30.0 , ecutrho = 240.0 , occupations = 'fixed', / 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 -0.07006 -0.002141956 -0.07049 5.238515103 0.01854 -0.905139810 0.03114 5.303173936 ATOMIC_SPECIES Zr 91.224Zr.pbe-spn-kjpaw_psl.0.2.3.upf O15.9994 O.pbe-n-kjpaw_psl.0.1.upf ATOMIC_POSITIONS (crystal) Zr -0.000557560 0.94241 -0.000195601 Zr -0.000582096 0.412544098 0.499834659 Zr 0.448111392 0.912556904 0.579763060 Zr 0.448101200 0.500091161 0.079794722 O0.272545775 0.199845543 0.313995079 O0.174768376 0.699867447 0.765505431 O0.788062644 0.131237361 0.640894726 O0.659267458 0.631148068 0.438855221 O0.174850646 0.713107769 0.265525640 O0.788180411 0.281699370 0.140856377 O0.272465073 0.213166721 0.813976952 O0.659131481 0.781858917 0.938902935 K_POINTS automatic 4 4 12 1 1 1 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells
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 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 , / ibrav = 0 , nat = 12 , ntyp = 2 , nbnd = 57 , ecutwfc = 30.0 , ecutrho = 240.0 , occupations = 'fixed', / 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 -0.07006 -0.002141956 -0.07049 5.238515103 0.01854 -0.905139810 0.03114 5.303173936 ATOMIC_SPECIES Zr 91.224Zr.pbe-spn-kjpaw_psl.0.2.3.upf O15.9994 O.pbe-n-kjpaw_psl.0.1.upf ATOMIC_POSITIONS (crystal) Zr -0.000557560 0.94241 -0.000195601 Zr -0.000582096 0.412544098 0.499834659 Zr 0.448111392 0.912556904 0.579763060 Zr 0.448101200 0.500091161 0.079794722 O0.272545775 0.199845543 0.313995079 O0.174768376 0.699867447 0.765505431 O0.788062644 0.131237361 0.640894726 O0.659267458 0.631148068 0.438855221 O0.174850646 0.713107769 0.265525640 O0.788180411 0.281699370 0.140856377 O0.272465073 0.213166721 0.813976952 O0.659131481 0.781858917 0.938902935 K_POINTS automatic 4 4 12 1 1 1 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells
On Tue, 2014-12-30 at 07:36 +, Mostafa Youssef wrote: > I wonder whether applying finite homogeneous electric field in PWscf > supports: > > (1) USPP > (2) PAW PP > (3) Non-orthorhombic cells as a rule, any attempt to perform a calculation for a non-implemented case should result in an error message (please report if it doesn't). If I remember correctly: (1) is implemented; (2) is not; about (3), the following remark in file Doc/release-notes indicates that it is: Fixed in 4.3 version: [...] * PW: corrected an old bug for Berry's phase finite electric field calculations with non-orthorhombic simulation cells. Paolo > Thank you, > Mostafa Youssef > MIT > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells
>From the header of the file, bp_c_phase.f90, I can see that only USPP and NCPP > are supported when applying a homogeneous electric field in PWscf. But I >still could not resolve whether non-orthorhombic cells are supported. Any >hints are appreciated. Thank you, Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells
Dear all, I wonder whether applying finite homogeneous electric field in PWscf supports: (1) USPP (2) PAW PP (3) Non-orthorhombic cells Thank you, Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
