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趙奇一新蟲 (小有名氣)
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[求助]
QE新手編輯的輸入文件在運行中報錯，希望能給予解答，謝謝... 已有1人參與
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通過查看其他朋友的內(nèi)容，我嘗試編輯了一個輸入文件，如下： &control calculation='scf' restart_mode='from_scratch', pseudo_dir = './', outdir='./' prefix='mos2' tstress = .true. tprnfor = .true. / &system ibrav = 14, celldm(1) =9.498009, celldm(2) =1.0, celldm(3) =1.9383, celldm(4) =0.0, celldm(5) =0.0, celldm(6) =-0.5, nat= 27, ntyp= 2, ecutwfc = 25.0, ecutrho = 300.0 occupations='smearing', smearing='gaussian', degauss=0.02 / &electrons diagonalization='david' conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Mo 95.94 Mo.pbe-sp-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF S 32.0 S.blyp-hgh.UPF ATOMIC_POSITIONS Mo 0.2222222222222225 0.1111111111111112 0.3333333333333334 Mo 0.5555555555555558 0.1111111111111112 0.3333333333333334 Mo 0.8888888888888892 0.1111111111111111 0.3333333333333334 Mo 0.2222222222222225 0.4444444444444446 0.3333333333333334 Mo 0.5555555555555558 0.4444444444444445 0.3333333333333334 Mo 0.8888888888888892 0.4444444444444445 0.3333333333333334 Mo 0.2222222222222225 0.7777777777777779 0.3333333333333334 Mo 0.5555555555555558 0.7777777777777780 0.3333333333333334 Mo 0.8888888888888892 0.7777777777777779 0.3333333333333334 S 0.0000000000000003 0.0000000000000002 0.2477001629549158 S 0.0000000000000003 0.0000000000000002 0.4199000543183055 S 0.3333333333333336 0.0000000000000002 0.2477001629549158 S 0.3333333333333336 0.0000000000000002 0.4199000543183055 S 0.6666666666666669 0.0000000000000001 0.2477001629549158 S 0.6666666666666669 0.0000000000000001 0.4199000543183055 S 0.0000000000000003 0.3333333333333335 0.2477001629549158 S 0.0000000000000003 0.3333333333333335 0.4199000543183055 S 0.3333333333333336 0.3333333333333335 0.2477001629549158 S 0.3333333333333336 0.3333333333333335 0.4199000543183055 S 0.6666666666666669 0.3333333333333334 0.2477001629549158 S 0.6666666666666669 0.3333333333333334 0.4199000543183055 S 0.0000000000000003 0.6666666666666669 0.2477001629549158 S 0.0000000000000003 0.6666666666666669 0.4199000543183055 S 0.3333333333333336 0.6666666666666669 0.2477001629549158 S 0.3333333333333336 0.6666666666666669 0.4199000543183055 S 0.6666666666666669 0.6666666666666669 0.2477001629549158 S 0.6666666666666669 0.6666666666666669 0.4199000543183055 K_POINTS (automatic) 8 8 8 0 0 0 運行不順利，輸出文件如下 Program PWSCF v.5.1.2 starts on 9Jul2015 at 11:51:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Waiting for input... Reading input from standard input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine card_atomic_species (2): two occurrences of the same atomic label %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 應該怎么修改，請教各位大神 |
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6樓2015-07-09 18:16:34
2樓2015-07-09 13:19:49
趙奇一
新蟲 (小有名氣)
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抱歉啊，我按您說的將輸入文件相應的部分改為： ATOMIC_SPECIES Mo 95.94 Mo.pbe-sp-hgh.UPF S 32.0 S.blyp-hgh.UPF 之后，輸出文件結(jié)果還是不行，顯示如下： Program PWSCF v.5.1.2 starts on 9Jul2015 at 15: 6:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 同時，命令窗口顯示為： zhaoqiyi@zhaoqiyi-HP-G42-Notebook-PC:~$ pw.x<Mos2.scf.in>Mos2.scf.out ######################################################################################################################## # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=2) # ERROR IN: iotk_getline (iotk_scan.f90:947) # CVS Revision: 1.23 # iostat=5001 # ERROR IN: iotk_scan_tag (iotk_scan.f90:593) # CVS Revision: 1.23 # ERROR IN: iotk_scan (iotk_scan.f90:821) # CVS Revision: 1.23 # ERROR IN: iotk_scan_end (iotk_scan.f90:241) # CVS Revision: 1.23 # foundl ######################################################################################################################## zhaoqiyi@zhaoqiyi-HP-G42-Notebook-PC:~$ 是不是我機子編譯器的問題？ |
3樓2015-07-09 15:12:46
4樓2015-07-09 17:46:35
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