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虫号: 415621
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性别: GG
专业: 凝聚态物性 II ：电子结构

[交流] Abinit 新旧版计算结果差别多大可以认为正常，没有安装错误之类的问题。已有2人参与

安装了新版的Abinit 6.8.1，现在做了一些官方网站教程上面的计算，比较结果发现数据有些细微的差别，大概是小数点最后三四位，比如如下做得t25的计算，计算值和教程值比较如下，这种差别能认为是正常的吗？差别多大范围可以接受？请教高手。
2,3c2,3
< .Version 6.8.1  of ABINIT
< .(sequential version, prepared for a i686_linux_intel12.0 computer)
---
> .Version 6.7.2  of ABINIT
> .(MPI version, prepared for a x86_64_linux_gnu4.4 computer)
17,18c17,18
< .Starting date : Tue  5 Jul 2011.
< - ( at  9h47 )
---
> .Starting date : Wed 11 May 2011.
> - ( at 16h54 )
20c20
< - input  file -> ../t25.in
---
> - input  file -> /home/gonze/ABINIT/ABINITv6.7.2/trunk/6.7.2-private/tests/tutorial/Input/t25.in
22,23c22,23
< - root for input  files -> t2xi
< - root for output files -> t2xo
---
> - root for input  files -> t25i
> - root for output files -> t25o
208c208
<
---
>
220,221c220,221
< - pspini: atom type 1  psp file is ../../../Psps_for_tests/01h.pspgth
< - pspatm: opening atomic psp file ../../../Psps_for_tests/01h.pspgth
---
> - pspini: atom type 1  psp file is /home/gonze/ABINIT/ABINITv6.7.2/trunk/6.7.2-private/tests/Psps_for_tests/01h.pspgth
> - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.7.2/trunk/6.7.2-private/tests/Psps_for_tests/01h.pspgth
243,244c243,244
< P newkpt: treating    1 bands with npw= 6759 for ikpt= 1
<
---
> P newkpt: treating    1 bands with npw= 6759 for ikpt= 1 by node 0
>
258,262c258,262
<  ETOT  1  -1.1597162412439 -1.160E+00 4.568E-05 7.122E+01 9.924E-04 9.924E-04
<  ETOT  2  -1.1620181909396 -2.302E-03 2.618E-10 8.340E+00 7.580E-03 8.573E-03
<  ETOT  3  -1.1620347365049 -1.655E-05 1.892E-08 4.677E-01 2.512E-04 8.321E-03
<  ETOT  4  -1.1620373410054 -2.605E-06 1.074E-08 6.851E-02 5.481E-04 8.870E-03
<  ETOT  5  -1.1620373426851 -1.680E-09 6.668E-12 2.431E-03 8.038E-06 8.878E-03
---
>  ETOT  1  -1.1597162412483 -1.160E+00 4.568E-05 7.122E+01 9.924E-04 9.924E-04
>  ETOT  2  -1.1620181909400 -2.302E-03 2.618E-10 8.340E+00 7.580E-03 8.573E-03
>  ETOT  3  -1.1620347365048 -1.655E-05 1.892E-08 4.677E-01 2.512E-04 8.321E-03
>  ETOT  4  -1.1620373410055 -2.605E-06 1.074E-08 6.851E-02 5.481E-04 8.870E-03
>  ETOT  5  -1.1620373426854 -1.680E-09 6.668E-12 2.431E-03 8.038E-06 8.878E-03
270,272c270,272
< sigma(2 2)=  5.01292984E-06  sigma(3 1)=  0.00000000E+00
< sigma(3 3)=  5.01292984E-06  sigma(2 1)=  0.00000000E+00
<
---
> sigma(2 2)=  5.01292983E-06  sigma(3 1)=  0.00000000E+00
> sigma(3 3)=  5.01292983E-06  sigma(2 1)=  0.00000000E+00
>
283,284c283,284
< -8.89298016768653E-03  0.00000000000000E+00  0.00000000000000E+00
< 8.89298016768653E-03  0.00000000000000E+00  0.00000000000000E+00
---
> -8.89298016167167E-03 -0.00000000000000E+00 -0.00000000000000E+00
> 8.89298016167167E-03 -0.00000000000000E+00 -0.00000000000000E+00
286,288c286,288
< 1.06715762012238E-01  0.00000000000000E+00  0.00000000000000E+00
< -1.06715762012238E-01  0.00000000000000E+00  0.00000000000000E+00
<  Total energy (etotal) [Ha]= -1.16203734456621E+00
---
> 1.06715761940060E-01  0.00000000000000E+00  0.00000000000000E+00
> -1.06715761940060E-01  0.00000000000000E+00  0.00000000000000E+00
>  Total energy (etotal) [Ha]= -1.16203734456620E+00
296,300c296,300
<  ETOT  1  -1.1621341600766 -1.162E+00 3.583E-11 2.497E+01 8.723E-03 1.700E-04
<  ETOT  2  -1.1621357639584 -1.604E-06 5.102E-13 3.554E-02 1.966E-03 2.136E-03
<  ETOT  3  -1.1621357946672 -3.071E-08 4.483E-11 4.524E-04 1.206E-04 2.256E-03
<  ETOT  4  -1.1621357959163 -1.249E-09 1.185E-12 3.981E-05 6.716E-06 2.250E-03
<  ETOT  5  -1.1621357959418 -2.555E-11 1.510E-14 4.480E-06 8.315E-07 2.251E-03
---
>  ETOT  1  -1.1621341600765 -1.162E+00 3.583E-11 2.497E+01 8.723E-03 1.700E-04
>  ETOT  2  -1.1621357639585 -1.604E-06 5.102E-13 3.554E-02 1.966E-03 2.136E-03
>  ETOT  3  -1.1621357946669 -3.071E-08 4.483E-11 4.524E-04 1.206E-04 2.256E-03
>  ETOT  4  -1.1621357959164 -1.249E-09 1.185E-12 3.981E-05 6.716E-06 2.250E-03
>  ETOT  5  -1.1621357959419 -2.558E-11 1.510E-14 4.480E-06 8.315E-07 2.251E-03
306c306
< sigma(1 1)=  2.00020333E-06  sigma(3 2)=  0.00000000E+00
---
> sigma(1 1)=  2.00020332E-06  sigma(3 2)=  0.00000000E+00
309c309
<
---
>
314,315c314,315
< -7.08892980167686E-01  0.00000000000000E+00  0.00000000000000E+00
< 7.08892980167686E-01  0.00000000000000E+00  0.00000000000000E+00
---
> -7.08892980161672E-01  0.00000000000000E+00  0.00000000000000E+00
> 7.08892980161672E-01  0.00000000000000E+00  0.00000000000000E+00
317,318c317,318
< -5.90744150139739E-02  0.00000000000000E+00  0.00000000000000E+00
< 5.90744150139739E-02  0.00000000000000E+00  0.00000000000000E+00
---
> -5.90744150134726E-02  0.00000000000000E+00  0.00000000000000E+00
> 5.90744150134726E-02  0.00000000000000E+00  0.00000000000000E+00
320,321c320,321
< -2.25058875497664E-03  0.00000000000000E+00  0.00000000000000E+00
< 2.25058875497664E-03  0.00000000000000E+00  0.00000000000000E+00
---
> -2.25058875924738E-03 -0.00000000000000E+00 -0.00000000000000E+00
> 2.25058875924738E-03 -0.00000000000000E+00 -0.00000000000000E+00
323,325c323,325
< 2.70070650597197E-02  0.00000000000000E+00  0.00000000000000E+00
< -2.70070650597197E-02  0.00000000000000E+00  0.00000000000000E+00
<  Total energy (etotal) [Ha]= -1.16213579594183E+00
---
> 2.70070651109686E-02  0.00000000000000E+00  0.00000000000000E+00
> -2.70070651109686E-02  0.00000000000000E+00  0.00000000000000E+00
>  Total energy (etotal) [Ha]= -1.16213579594194E+00
338,340c338,340
<  ETOT  2  -1.1621428460416 -1.782E-07 5.814E-14 2.499E-02 5.104E-04 4.560E-05
<  ETOT  3  -1.1621428500506 -4.009E-09 5.382E-12 1.079E-04 4.295E-05 2.646E-06
<  ETOT  4  -1.1621428501548 -1.042E-10 1.139E-13 7.934E-06 1.618E-06 4.264E-06
---
>  ETOT  2  -1.1621428460414 -1.782E-07 5.814E-14 2.499E-02 5.104E-04 4.560E-05
>  ETOT  3  -1.1621428500505 -4.009E-09 5.382E-12 1.079E-04 4.295E-05 2.646E-06
>  ETOT  4  -1.1621428501548 -1.043E-10 1.139E-13 7.934E-06 1.618E-06 4.264E-06
346c346
< sigma(1 1)=  3.84904437E-06  sigma(3 2)=  0.00000000E+00
---
> sigma(1 1)=  3.84904435E-06  sigma(3 2)=  0.00000000E+00
349c349
<
---
>
354,355c354,355
< -7.12045353993209E-01  0.00000000000000E+00  0.00000000000000E+00
< 7.12045353993209E-01  0.00000000000000E+00  0.00000000000000E+00
---
> -7.12045353950618E-01  0.00000000000000E+00  0.00000000000000E+00
> 7.12045353950618E-01  0.00000000000000E+00  0.00000000000000E+00
357,361c357,361
< -5.93371128327674E-02  0.00000000000000E+00  0.00000000000000E+00
< 5.93371128327674E-02  0.00000000000000E+00  0.00000000000000E+00
<  Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.26376E-06 2.46168E-06 (free atoms)
< 4.26375632954305E-06  0.00000000000000E+00  0.00000000000000E+00
< -4.26375632954305E-06  0.00000000000000E+00  0.00000000000000E+00
---
> -5.93371128292182E-02  0.00000000000000E+00  0.00000000000000E+00
> 5.93371128292182E-02  0.00000000000000E+00  0.00000000000000E+00
>  Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.26373E-06 2.46166E-06 (free atoms)
> 4.26372623892446E-06 -0.00000000000000E+00 -0.00000000000000E+00
> -4.26372623892446E-06 -0.00000000000000E+00 -0.00000000000000E+00
363,365c363,365
< -5.11650759545167E-05  0.00000000000000E+00  0.00000000000000E+00
< 5.11650759545167E-05  0.00000000000000E+00  0.00000000000000E+00
<  Total energy (etotal) [Ha]= -1.16214285015480E+00
---
> -5.11647148670935E-05  0.00000000000000E+00  0.00000000000000E+00
> 5.11647148670935E-05  0.00000000000000E+00  0.00000000000000E+00
>  Total energy (etotal) [Ha]= -1.16214285015477E+00
372c372
< max grad (force/stress) = 4.2638E-06 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
---
> max grad (force/stress) = 4.2637E-06 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
382,383c382,383
<    -0.059337112833    0.000000000000    0.000000000000
<       0.059337112833    0.000000000000    0.000000000000
---
>    -0.059337112829    0.000000000000    0.000000000000
>       0.059337112829    0.000000000000    0.000000000000
385,387c385,387
<    1    -0.000051165076    0.000000000000    0.000000000000
<    2    0.000051165076    0.000000000000    0.000000000000
<
---
>    1    -0.000051164715    0.000000000000    0.000000000000
>    2    0.000051164715    0.000000000000    0.000000000000
>
389,390c389,390
<    1    -0.37679817281560    0.00000000000000    0.00000000000000
<    2    0.37679817281560    0.00000000000000    0.00000000000000
---
>    1    -0.37679817279307    0.00000000000000    0.00000000000000
>    2    0.37679817279307    0.00000000000000    0.00000000000000
393,395c393,395
<    1    0.00000426375633    0.00000000000000    0.00000000000000
<    2    -0.00000426375633    0.00000000000000    0.00000000000000
<  frms,max,avg= 2.4616809E-06 4.2637563E-06 0.000E+00  0.000E+00  0.000E+00 h/b
---
>    1    0.00000426372624 -0.00000000000000 -0.00000000000000
>    2    -0.00000426372624 -0.00000000000000 -0.00000000000000
>  frms,max,avg= 2.4616635E-06 4.2637262E-06 0.000E+00  0.000E+00  0.000E+00 h/b
398,400c398,400
<    1    0.00021925114741    0.00000000000000    0.00000000000000
<    2    -0.00021925114741    0.00000000000000    0.00000000000000
<  frms,max,avg= 1.2658471E-04 2.1925115E-04 0.000E+00  0.000E+00  0.000E+00 e/A
---
>    1    0.00021924960009 -0.00000000000000 -0.00000000000000
>    2    -0.00021924960009 -0.00000000000000 -0.00000000000000
>  frms,max,avg= 1.2658382E-04 2.1924960E-04 0.000E+00  0.000E+00  0.000E+00 e/A
403c403
<  prteigrs : about to open file t2xo_DS11_EIG
---
>  prteigrs : about to open file t25o_DS11_EIG
418,421c418,421
<    Kinetic energy  =  1.10712298501859E+00
<    Hartree energy  =  8.40224719544805E-01
<    XC energy    = -6.83910099200737E-01
<    Ewald energy =  2.31829114674710E-01
---
>    Kinetic energy  =  1.10712298506057E+00
>    Hartree energy  =  8.40224719574885E-01
>    XC energy    = -6.83910099214965E-01
>    Ewald energy =  2.31829114716408E-01
423c423
<    Loc. psp. energy= -2.65739845079313E+00
---
>    Loc. psp. energy= -2.65739845089263E+00
425c425
<    >>>>>>>>> Etotal= -1.16214285015480E+00
---
>    >>>>>>>>> Etotal= -1.16214285015477E+00
428c428
<    Total energy(eV)= -3.16235151957166E+01 ; Band energy (Ha)=  -7.4789515778E-01
---
>    Total energy(eV)= -3.16235151957158E+01 ; Band energy (Ha)=  -7.4789515779E-01
431,432c431,432
<    1    -0.001003779499    0.000000000000    0.000000000000
<    2       0.001003779499    0.000000000000    0.000000000000
---
>    1    -0.001003779496    0.000000000000    0.000000000000
>    2       0.001003779496    0.000000000000    0.000000000000
435c435
< sigma(1 1)=  3.84904437E-06  sigma(3 2)=  0.00000000E+00
---
> sigma(1 1)=  3.84904435E-06  sigma(3 2)=  0.00000000E+00
440c440
< - sigma(1 1)=  1.13242776E-01  sigma(3 2)=  0.00000000E+00
---
> - sigma(1 1)=  1.13242775E-01  sigma(3 2)=  0.00000000E+00
451c451
<
---
>
464,466c464,466
< P newkpt: treating    1 bands with npw= 6759 for ikpt= 1
< P newkpt: treating    1 bands with npw= 6759 for ikpt= 1
<
---
> P newkpt: treating    1 bands with npw= 6759 for ikpt= 1 by node 0
> P newkpt: treating    1 bands with npw= 6759 for ikpt= 1 by node 0
>
472,476c472,476
<  ETOT  1 -0.49803819049464 -4.980E-01 1.504E-02 8.034E+02 0.000E+00 0.000E+00
<  ETOT  2 -0.49865949545741 -6.213E-04 3.026E-07 2.853E+01 0.000E+00 0.000E+00
<  ETOT  3 -0.49869572196741 -3.623E-05 4.556E-07 6.990E+00 0.000E+00 0.000E+00
<  ETOT  4 -0.49869626181750 -5.399E-07 4.016E-09 2.062E+00 0.000E+00 0.000E+00
<  ETOT  5 -0.49869631916652 -5.735E-08 6.347E-09 1.023E-01 0.000E+00 0.000E+00
---
>  ETOT  1 -0.49803819049347 -4.980E-01 1.504E-02 8.034E+02 0.000E+00 0.000E+00
>  ETOT  2 -0.49865949545362 -6.213E-04 3.024E-07 2.853E+01 0.000E+00 0.000E+00
>  ETOT  3 -0.49869572196128 -3.623E-05 4.556E-07 6.990E+00 0.000E+00 0.000E+00
>  ETOT  4 -0.49869626181800 -5.399E-07 4.016E-09 2.062E+00 0.000E+00 0.000E+00
>  ETOT  5 -0.49869631916650 -5.735E-08 6.347E-09 1.023E-01 0.000E+00 0.000E+00
482,485c482,485
< sigma(1 1)=  2.45162787E-06  sigma(3 2)=  0.00000000E+00
< sigma(2 2)=  2.45162787E-06  sigma(3 1)=  0.00000000E+00
< sigma(3 3)=  2.45162787E-06  sigma(2 1)=  0.00000000E+00
<
---
> sigma(1 1)=  2.45162814E-06  sigma(3 2)=  0.00000000E+00
> sigma(2 2)=  2.45162814E-06  sigma(3 1)=  0.00000000E+00
> sigma(3 3)=  2.45162814E-06  sigma(2 1)=  0.00000000E+00
>
499c499
<
---
>
504c504
<    1    0.00000000000000    0.00000000000000    0.00000000000000
---
>    1    -0.00000000000000 -0.00000000000000 -0.00000000000000
508c508
<    1    0.00000000000000    0.00000000000000    0.00000000000000
---
>    1    -0.00000000000000 -0.00000000000000 -0.00000000000000
512c512
<  prteigrs : about to open file t2xo_DS12_EIG
---
>  prteigrs : about to open file t25o_DS12_EIG
553,555c553,555
<    Kinetic energy  =  4.81837197861606E-01
<    Hartree energy  =  1.89463847908043E-01
<    XC energy    = -3.04462819311963E-01
---
>    Kinetic energy  =  4.81837196460407E-01
>    Hartree energy  =  1.89463847297986E-01
>    XC energy    = -3.04462818740676E-01
558c558
<    Loc. psp. energy= -7.47311037462756E-01
---
>    Loc. psp. energy= -7.47311036022769E-01
560c560
<    >>>>>>>>> Etotal= -4.98696319166521E-01
---
>    >>>>>>>>> Etotal= -4.98696319166504E-01
563c563
<    Total energy(eV)= -1.35702169704093E+01 ; Band energy (Ha)=  -2.7599959849E-01
---
>    Total energy(eV)= -1.35702169704088E+01 ; Band energy (Ha)=  -2.7599959790E-01
567,569c567,569
< sigma(1 1)=  2.45162787E-06  sigma(3 2)=  0.00000000E+00
< sigma(2 2)=  2.45162787E-06  sigma(3 1)=  0.00000000E+00
< sigma(3 3)=  2.45162787E-06  sigma(2 1)=  0.00000000E+00
---
> sigma(1 1)=  2.45162814E-06  sigma(3 2)=  0.00000000E+00
> sigma(2 2)=  2.45162814E-06  sigma(3 1)=  0.00000000E+00
> sigma(3 3)=  2.45162814E-06  sigma(2 1)=  0.00000000E+00
572,574c572,574
< - sigma(1 1)=  7.21293700E-02  sigma(3 2)=  0.00000000E+00
< - sigma(2 2)=  7.21293700E-02  sigma(3 1)=  0.00000000E+00
< - sigma(3 3)=  7.21293700E-02  sigma(2 1)=  0.00000000E+00
---
> - sigma(1 1)=  7.21293780E-02  sigma(3 2)=  0.00000000E+00
> - sigma(2 2)=  7.21293780E-02  sigma(3 1)=  0.00000000E+00
> - sigma(3 3)=  7.21293780E-02  sigma(2 1)=  0.00000000E+00
586,588c586,588
<          fcart11 4.2637563295E-06  0.0000000000E+00  0.0000000000E+00
<                      -4.2637563295E-06  0.0000000000E+00  0.0000000000E+00
<          fcart12 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
---
>          fcart11 4.2637262389E-06 -0.0000000000E+00 -0.0000000000E+00
>                      -4.2637262389E-06 -0.0000000000E+00 -0.0000000000E+00
>          fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
622c622
<          strten11 3.8490443732E-06  4.9326881337E-06  4.9326881337E-06
---
>          strten11 3.8490443484E-06  4.9326881339E-06  4.9326881339E-06
624c624
<          strten12 2.4516278698E-06  2.4516278698E-06  2.4516278698E-06
---
>          strten12 2.4516281417E-06  2.4516281417E-06  2.4516281417E-06
705,706c705,706
<          xangst11 -3.7679817282E-01  0.0000000000E+00  0.0000000000E+00
<                      3.7679817282E-01  0.0000000000E+00  0.0000000000E+00
---
>          xangst11 -3.7679817279E-01  0.0000000000E+00  0.0000000000E+00
>                      3.7679817279E-01  0.0000000000E+00  0.0000000000E+00
708,709c708,709
<          xcart11 -7.1204535399E-01  0.0000000000E+00  0.0000000000E+00
<                      7.1204535399E-01  0.0000000000E+00  0.0000000000E+00
---
>          xcart11 -7.1204535395E-01  0.0000000000E+00  0.0000000000E+00
>                      7.1204535395E-01  0.0000000000E+00  0.0000000000E+00
711,712c711,712
<             xred11 -5.9337112833E-02  0.0000000000E+00  0.0000000000E+00
<                      5.9337112833E-02  0.0000000000E+00  0.0000000000E+00
---
>             xred11 -5.9337112829E-02  0.0000000000E+00  0.0000000000E+00
>                      5.9337112829E-02  0.0000000000E+00  0.0000000000E+00
718,719d717
< - Total cpu       time (s,m,h):       6.9       0.11    0.002
< - Total wall clock time (s,m,h):       11.4       0.19    0.003
721,722c719
< - For major independent code sections, cpu and wall times (sec),
< - as well as % of the total time and number of calls
---
> - Timing analysis has been suppressed with timopt=0
724,739d720
< - routine                      cpu    %    wall    %    number of calls
< -                                                                (-1=no count)
< - xc:pot/=fourdp                2.096  30.6    2.990  26.3          24
< - fourdp                      1.580  23.0    3.693  32.4          363
< - symrhg(no FFT)                0.772  11.3    0.780 6.9          30
< - fourwf(pot)                   0.688  10.0    0.859 7.5          165
< - forces                      0.216 3.1    0.365 3.2          20
< - invars2                      0.160 2.3    0.162 1.4             2
< - timing timab                0.108 1.6    0.306 2.7          10
< - abinit(2)                   0.100 1.5    0.097 0.9             1
< - vtorho(4)mkrhpaw             0.076 1.1    0.131 1.2          20
< - vtorho  (1)                   0.064 0.9    0.148 1.3          20
< - stress                      0.060 0.9    0.074 0.7             4
< - setsym                      0.060 0.9    0.061 0.5             2
< - fourwf(den)                   0.024 0.3    0.064 0.6          20
< - 57 others                   0.140 2.0    0.118 1.0
741d721
< - subtotal                      6.144  89.6    9.848  86.5
793a774,775
> -
> - Proc. 0 individual time (sec): cpu=       6.4  wall=       6.4
799c781
< +Overall time at end (sec) : cpu=       6.9  wall=       11.4
---
> +Overall time at end (sec) : cpu=       6.4  wall=       6.4

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