ONCV pseudopotential files do not contain atomic orbitale, so there is nothing to project on.
Paolo Il sab 13 nov 2021, 14:31 Jibiao Li <[email protected]> ha scritto: > Dear All, > > I tried to perform calculations using projwfc.x, but the program stopped > and the error below appeared > > stopping ... > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine projwave (1): > Cannot project on zero atomic wavefunctions! > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > I have no idea about this error. Can anyone help me? > > &PROJWFC > prefix='bulk', > outdir='./', > filproj='proj.bands.dat', > DeltaE=0.01, > lsym=.true., > / > > > &CONTROL > calculation = 'bands' , > restart_mode = 'from_scratch' , > outdir = './' , > pseudo_dir = '/home/jibiaoli/pseudo/ONCV' , > prefix = 'bulk' , > / > &SYSTEM > ibrav = 4, > celldm(1) = 15.421806291, > celldm(3) = 2.454144445, > nat = 48, > ntyp = 5, > ecutwfc = 79 , > ecutrho = 711 , > occupations = 'smearing' , > degauss = 0.03D0 , > smearing = 'mp' , > noncolin = .true. , > lspinorb = .true. , > vdw_corr = 'grimme-d2' , > / > &ELECTRONS > electron_maxstep = 299, > mixing_beta = 0.2D0 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > In 114.8200 In_ONCV_PBE-1.2.upf > Sn 118.6900 Sn_ONCV_PBE-1.2.upf > Te 127.6000 Te_ONCV_PBE-1.2.upf > Ge 72.59000 Ge_ONCV_PBE-1.2.upf > Se 78.96000 Se_ONCV_PBE-1.2.upf > ATOMIC_POSITIONS angstrom > Ge 4.0790493119 2.3557408532 3.4170587550 > In 0.0002694636 4.7404589669 6.6189070826 > Ge -0.0016344125 0.0301872032 9.7923360283 > Ge 4.0795472017 2.4106079193 13.2898138430 > Ge 0.0000591515 4.7799263236 16.8096867090 > Sn -0.0027131972 0.0287759057 20.1181658675 > In 2.0212014360 5.9310024586 3.4645858775 > Ge 2.0289636534 1.2090430979 6.6796440652 > Ge -2.0370313986 3.5579580417 9.8086885393 > Ge 2.0446401622 5.9249574623 13.3333737077 > Ge 2.0424533301 1.1949705804 16.8265027487 > Sn -2.0456362727 3.5844823505 20.0746887280 > In -2.0216153465 5.9316598392 3.4604896621 > Ge 6.1337415935 1.2070887303 6.6621480719 > Ge 2.0374996113 3.5556114610 9.7973506224 > Ge -2.0448610293 5.9242480276 13.3245530764 > Ge 6.1183606085 1.1944792534 16.8223867398 > Sn 2.0451000895 3.5856807879 20.0826324651 > Ge 0.0005765169 2.3532996941 3.3710102652 > Sn 4.0799291070 4.7374352087 6.6324086058 > Ge 4.0814959590 0.0161485715 9.8129415425 > Ge 0.0004174216 2.3927730323 13.3188566119 > Ge 4.0804265783 4.7668684758 16.8444434495 > In 4.0817749314 0.0267356578 20.1255258387 > Se 2.0438811654 5.9609484919 18.3234188274 > Se 4.0762435885 2.3836840590 18.3079938134 > Se 0.0022704824 2.3768048698 18.3107040111 > Se -2.0456619654 5.9651890319 18.3204960157 > Te -2.0384057746 3.5770656794 15.0634122120 > Te -0.0010346801 0.0280112146 15.0542948190 > Te 4.0794536100 0.0264031790 15.0387748611 > Te 2.0366685620 3.5775896028 15.0621758199 > Te 2.0412068925 1.2137351442 11.5776188345 > Te 0.0000253479 4.7535212440 11.5771385234 > Te 4.0778714436 4.7509773728 11.5562957272 > Te 6.1175852155 1.2129072613 11.5796657054 > Se 2.0344071567 5.9859981565 8.3263482680 > Se 4.0804446923 2.3446285683 8.3050296736 > Se -0.0038554751 2.3449123123 8.2902015596 > Se -2.0364767318 5.9825997252 8.3317668496 > Se -2.0475903335 3.4202645913 4.9962576848 > Se 0.0009450394 0.1491850330 5.0960837777 > Se 4.0770717836 0.1510957468 5.1121225513 > Se 2.0457654307 3.4174985157 4.9999322961 > Se 2.0244612923 1.2352374339 1.8175539219 > Se -0.0024465720 4.6710668096 1.7993247490 > Se 4.0819751445 4.6894743314 1.8087753819 > Se 6.1346094708 1.2375994064 1.8159705186 > K_POINTS crystal_b > 5 > 0.000000 0.000000 0.000000 24 > 0.666655 -0.333333 0.000000 12 > 0.500000 0.000000 0.000000 21 > 0.000000 0.000000 0.000000 5 > 0.000000 0.000000 0.500000 1 > > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = './' , > pseudo_dir = '/home/jibiaoli/pseudo/ONCV' , > prefix = 'bulk' , > / > &SYSTEM > ibrav = 4, > celldm(1) = 15.421806291, > celldm(3) = 2.454144445, > nat = 48, > ntyp = 5, > ecutwfc = 79 , > ecutrho = 711 , > occupations = 'smearing' , > degauss = 0.03D0 , > smearing = 'mp' , > noncolin = .true. , > lspinorb = .true. , > vdw_corr = 'grimme-d2' , > / > &ELECTRONS > electron_maxstep = 299, > mixing_beta = 0.2D0 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > In 114.8200 In_ONCV_PBE-1.2.upf > Sn 118.6900 Sn_ONCV_PBE-1.2.upf > Te 127.6000 Te_ONCV_PBE-1.2.upf > Ge 72.59000 Ge_ONCV_PBE-1.2.upf > Se 78.96000 Se_ONCV_PBE-1.2.upf > ATOMIC_POSITIONS angstrom > Ge 4.0790493119 2.3557408532 3.4170587550 > In 0.0002694636 4.7404589669 6.6189070826 > Ge -0.0016344125 0.0301872032 9.7923360283 > Ge 4.0795472017 2.4106079193 13.2898138430 > Ge 0.0000591515 4.7799263236 16.8096867090 > Sn -0.0027131972 0.0287759057 20.1181658675 > In 2.0212014360 5.9310024586 3.4645858775 > Ge 2.0289636534 1.2090430979 6.6796440652 > Ge -2.0370313986 3.5579580417 9.8086885393 > Ge 2.0446401622 5.9249574623 13.3333737077 > Ge 2.0424533301 1.1949705804 16.8265027487 > Sn -2.0456362727 3.5844823505 20.0746887280 > In -2.0216153465 5.9316598392 3.4604896621 > Ge 6.1337415935 1.2070887303 6.6621480719 > Ge 2.0374996113 3.5556114610 9.7973506224 > Ge -2.0448610293 5.9242480276 13.3245530764 > Ge 6.1183606085 1.1944792534 16.8223867398 > Sn 2.0451000895 3.5856807879 20.0826324651 > Ge 0.0005765169 2.3532996941 3.3710102652 > Sn 4.0799291070 4.7374352087 6.6324086058 > Ge 4.0814959590 0.0161485715 9.8129415425 > Ge 0.0004174216 2.3927730323 13.3188566119 > Ge 4.0804265783 4.7668684758 16.8444434495 > In 4.0817749314 0.0267356578 20.1255258387 > Se 2.0438811654 5.9609484919 18.3234188274 > Se 4.0762435885 2.3836840590 18.3079938134 > Se 0.0022704824 2.3768048698 18.3107040111 > Se -2.0456619654 5.9651890319 18.3204960157 > Te -2.0384057746 3.5770656794 15.0634122120 > Te -0.0010346801 0.0280112146 15.0542948190 > Te 4.0794536100 0.0264031790 15.0387748611 > Te 2.0366685620 3.5775896028 15.0621758199 > Te 2.0412068925 1.2137351442 11.5776188345 > Te 0.0000253479 4.7535212440 11.5771385234 > Te 4.0778714436 4.7509773728 11.5562957272 > Te 6.1175852155 1.2129072613 11.5796657054 > Se 2.0344071567 5.9859981565 8.3263482680 > Se 4.0804446923 2.3446285683 8.3050296736 > Se -0.0038554751 2.3449123123 8.2902015596 > Se -2.0364767318 5.9825997252 8.3317668496 > Se -2.0475903335 3.4202645913 4.9962576848 > Se 0.0009450394 0.1491850330 5.0960837777 > Se 4.0770717836 0.1510957468 5.1121225513 > Se 2.0457654307 3.4174985157 4.9999322961 > Se 2.0244612923 1.2352374339 1.8175539219 > Se -0.0024465720 4.6710668096 1.7993247490 > Se 4.0819751445 4.6894743314 1.8087753819 > Se 6.1346094708 1.2375994064 1.8159705186 > K_POINTS automatic > 4 4 1 0 0 0 > > > ------------------------------ > *Dr. Jibiao Li, * > *Department of Material Science and Engineering* > *Yangtze Normal University* > *Juxian Dadao 16#, Fuling, Chongqing, China* > *Email: [email protected] <[email protected]>, [email protected] > <[email protected]>, [email protected] <[email protected]>* > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
