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[求助]
关于 murn.x <inp.m>out.m 执行结果out.m问题！！！
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out.m如下，，好多****** 这个记过有问题没有啊！还有就是晶格常数那里看？？？ least-squares fit of etot(v) by Murnaghan eq. UNIT OF LENGTH: ULA = 0.529177 ANGSTROEM UNIT OF ENERGY: IUNIT = 2: (ENERGIES INPUT IN ELECTRONVOLTS) IN THE STRUCTURE CONSIDERED, THE UNIT CELL VOLUME = A**3 * 1.000000 min and max alat(bohr) to compute Etot for at 50 points = 10.8000000 and 11.8000000 NUMBER OF DATA POINTS: N = 10 ------------------------------------------------------------------------------- I ALATT VOLUME ENERGY (EV) ENERGY (RY) 1 1008.870000*************** -743.7196500000 -743.7196500000 2 1036.930000*************** -748.4440280000 -748.4440280000 3 1065.500000*************** -752.3087740000 -752.3087740000 4 1094.590000*************** -755.1419100000 -755.1419100000 5 1124.200000*************** -757.2069110000 -757.2069110000 6 1154.340000*************** -758.5898600000 -758.5898600000 7 1185.020000*************** -759.1546140000 -759.1546140000 8 1216.240000*************** -759.1548660000 -759.1548660000 9 1248.000000*************** -758.5826270000 -758.5826270000 10 1280.310000*************** -757.4768130000 -757.4768130000 ------------------------------------------------------------------------------- ALATT0 VOL0 (ULA**3) B0 (MBAR) B0PRIME E0 (EV) E0 (RY) 1216.2400************* 1.00000 4.00000 -759.15487 0.00000 (=INITIAL GUESS) MIN: 608.1200************* 0.01000 0.01000 MAX:1824.3600************* 10.00000 10.00000 ------------------------------------------------------------------------------- FIT BY MURNAGHAN EQUATION EQUATION OF STATE ------------------------------------------------------------------------------- ITER ALATT0 VOL0 (ULA**3) B0 (MBAR) B0PRIME E0 (EV) SUM OF SQUARES IERR 201216.2400************* 1.00000 4.00000-839619.95487************* 100 401228.2729************* 0.39769 3.41872************************** 100 601246.7631************* 0.16333 2.87706************************** 100 801269.5316************* 0.07251 2.39126************************** 100 1001296.1070************* 0.03537 1.94106************************** 100 1201326.4368************* 0.01918 1.51550-739040.00536************* 100 1401326.4368************* 0.01163 0.60620-502353.81200************* 200 1601326.4368************* 0.01163 0.60620-502353.81200************* 200 1801326.4368************* 0.01163 0.60620-502353.81200************* 200 2001326.4368************* 0.01163 0.60620-502353.81200************* 200 2201326.4368************* 0.01163 0.60620-502353.81200************* 200 2401326.4368************* 0.01163 0.60620-502353.81200************* 200 2601326.4368************* 0.01163 0.60620-502353.81200************* 200 2801326.4368************* 0.01163 0.60620-502353.81200************* 200 3001326.4368************* 0.01163 0.60620-502353.81200************* 200 3201326.4368************* 0.01163 0.60620-502353.81200************* 200 3401326.4368************* 0.01163 0.60620-502353.81200************* 200 3601326.4368************* 0.01163 0.60620-502353.81200************* 200 3801326.4368************* 0.01163 0.60620-502353.81200************* 200 4001326.4368************* 0.01163 0.60620-502353.81200************* 200 4201326.4368************* 0.01163 0.60620-502353.81200************* 200 4401326.4368************* 0.01163 0.60620-502353.81200************* 200 4601326.4368************* 0.01163 0.60620-502353.81200************* 200 4801326.4368************* 0.01163 0.60620-502353.81200************* 200 5001326.4368************* 0.01163 0.60620-502353.81200************* 200 5201326.4368************* 0.01163 0.60620-502353.81200************* 200 5401326.4368************* 0.01163 0.60620-502353.81200************* 200 5601326.4368************* 0.01163 0.60620-502353.81200************* 200 5801326.4368************* 0.01163 0.60620-502353.81200************* 200 6001326.4368************* 0.01163 0.60620-502353.81200************* 200 6201326.4368************* 0.01163 0.60620-502353.81200************* 200 6401326.4368************* 0.01163 0.60620-502353.81200************* 200 6601326.4368************* 0.01163 0.60620-502353.81200************* 200 6801326.4368************* 0.01163 0.60620-502353.81200************* 200 7001326.4368************* 0.01163 0.60620-502353.81200************* 200 7201326.4368************* 0.01163 0.60620-502353.81200************* 200 7401326.4368************* 0.01163 0.60620-502353.81200************* 200 7601326.4368************* 0.01163 0.60620-502353.81200************* 200 7801326.4368************* 0.01163 0.60620-502353.81200************* 200 8001326.4368************* 0.01163 0.60620-502353.81200************* 200 8201326.4368************* 0.01163 0.60620-502353.81200************* 200 8401326.4368************* 0.01163 0.60620-502353.81200************* 200 8601326.4368************* 0.01163 0.60620-502353.81200************* 200 8801326.4368************* 0.01163 0.60620-502353.81200************* 200 9001326.4368************* 0.01163 0.60620-502353.81200************* 200 9201326.4368************* 0.01163 0.60620-502353.81200************* 200 9401326.4368************* 0.01163 0.60620-502353.81200************* 200 9601326.4368************* 0.01163 0.60620-502353.81200************* 200 9801326.4368************* 0.01163 0.60620-502353.81200************* 200 10001326.4368************* 0.01163 0.60620-502353.81200************* 200 10201326.4368************* 0.01163 0.60620-502353.81200************* 200 10401326.4368************* 0.01163 0.60620-502353.81200************* 200 10601326.4368************* 0.01163 0.60620-502353.81200************* 200 10801326.4368************* 0.01163 0.60620-502353.81200************* 200 11001326.4368************* 0.01163 0.60620-502353.81200************* 200 11201326.4368************* 0.01163 0.60620-502353.81200************* 200 11401326.4368************* 0.01163 0.60620-502353.81200************* 200 11601326.4368************* 0.01163 0.60620-502353.81200************* 200 11801326.4368************* 0.01163 0.60620-502353.81200************* 200 12001326.4368************* 0.01163 0.60620-502353.81200************* 200 12201326.4368************* 0.01163 0.60620-502353.81200************* 200 12401326.4368************* 0.01163 0.60620-502353.81200************* 200 12601326.4368************* 0.01163 0.60620-502353.81200************* 200 12801326.4368************* 0.01163 0.60620-502353.81200************* 200 13001326.4368************* 0.01163 0.60620-502353.81200************* 200 13201326.4368************* 0.01163 0.60620-502353.81200************* 200 13401326.4368************* 0.01163 0.60620-502353.81200************* 200 13601326.4368************* 0.01163 0.60620-502353.81200************* 200 13801326.4368************* 0.01163 0.60620-502353.81200************* 200 14001326.4368************* 0.01163 0.60620-502353.81200************* 200 14201326.4368************* 0.01163 0.60620-502353.81200************* 200 14401326.4368************* 0.01163 0.60620-502353.81200************* 200 14601326.4368************* 0.01163 0.60620-502353.81200************* 200 14801326.4368************* 0.01163 0.60620-502353.81200************* 200 15001326.4368************* 0.01163 0.60620-502353.81200************* 200 15201326.4368************* 0.01163 0.60620-502353.81200************* 200 ------------------------------------------------------------------------------- ALATT0 VOL0 (ULA**3) B0 (MBAR) B0PRIME E0 (EV) E0 (RY) alat=1326.43677 b0= 0.0116 b0p= 0.606 E0=*********** 1326.4368************* 0.01163 0.60620-502353.81200 -36921.96255 701.9200 ------------------------------------------------------------------------------- alat(A) energy(Ryd) alat(bohr) energy(H) ------------------------------------------------------------------------------- 5.71511 8166.4360565 10.80000 4083.2180283 5.72591 8166.4360565 10.82041 4083.2180283 5.73671 8166.4360565 10.84082 4083.2180283 5.74751 8166.4360565 10.86122 4083.2180283 5.75831 8166.4360565 10.88163 4083.2180283 5.76911 8166.4360565 10.90204 4083.2180283 5.77991 8166.4360565 10.92245 4083.2180283 5.79071 8166.4360565 10.94286 4083.2180283 5.80151 8166.4360565 10.96327 4083.2180283 5.81231 8166.4360565 10.98367 4083.2180283 5.82311 8166.4360565 11.00408 4083.2180283 5.83391 8166.4360565 11.02449 4083.2180283 5.84471 8166.4360565 11.04490 4083.2180283 5.85551 8166.4360565 11.06531 4083.2180283 5.86631 8166.4360565 11.08571 4083.2180283 5.87711 8166.4360565 11.10612 4083.2180283 5.88791 8166.4360565 11.12653 4083.2180283 5.89871 8166.4360565 11.14694 4083.2180283 5.90950 8166.4360565 11.16735 4083.2180283 5.92030 8166.4360565 11.18776 4083.2180283 5.93110 8166.4360565 11.20816 4083.2180283 5.94190 8166.4360565 11.22857 4083.2180283 5.95270 8166.4360565 11.24898 4083.2180283 5.96350 8166.4360565 11.26939 4083.2180283 5.97430 8166.4360565 11.28980 4083.2180283 5.98510 8166.4360565 11.31020 4083.2180283 5.99590 8166.4360565 11.33061 4083.2180283 6.00670 8166.4360565 11.35102 4083.2180283 6.01750 8166.4360565 11.37143 4083.2180283 6.02830 8166.4360565 11.39184 4083.2180283 6.03910 8166.4360565 11.41224 4083.2180283 6.04990 8166.4360565 11.43265 4083.2180283 6.06070 8166.4360565 11.45306 4083.2180283 6.07150 8166.4360565 11.47347 4083.2180283 6.08230 8166.4360565 11.49388 4083.2180283 6.09310 8166.4360565 11.51429 4083.2180283 6.10390 8166.4360565 11.53469 4083.2180283 6.11470 8166.4360565 11.55510 4083.2180283 6.12550 8166.4360565 11.57551 4083.2180283 6.13629 8166.4360565 11.59592 4083.2180283 6.14709 8166.4360565 11.61633 4083.2180283 6.15789 8166.4360565 11.63673 4083.2180283 6.16869 8166.4360565 11.65714 4083.2180283 6.17949 8166.4360565 11.67755 4083.2180283 6.19029 8166.4360565 11.69796 4083.2180283 6.20109 8166.4360565 11.71837 4083.2180283 6.21189 8166.4360565 11.73878 4083.2180283 6.22269 8166.4360565 11.75918 4083.2180283 6.23349 8166.4360565 11.77959 4083.2180283 6.24429 8166.4360565 11.80000 4083.2180283 |
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楼主，能否看下你的inp.m? 下面是我算金刚石的体积模量出现的问题 inp.m文件 2 0.25 2.8 4.3 50 9 2.859604082 -.33455825E+02 3.038329337 -.5373705E+02 3.217054592 -.65446714E+02 3.395779847 -.71179588E+02 3.574505102 -.72777352E+02 3.753230357 -.71569876E+02 3.931955612 -.68534925E+02 4.110680868 -.64399693E+02 4.289406123 -.59700134E+02 输入murn.x<inp.m>out.m 后出现如下问题，求解答 # unit of length = 0.529177 angstroem # energies input in ELECTRONVOLTS # unit cell volume = a**3 * 0.250000 # a(min)= 2.8000000 # a(max)= 4.3000000 # points: 50 no star: incomprehensible list input apparent state: unit 5 (unnamed) last format: list io lately reading sequential formatted external IO Aborted |
4楼2014-06-30 11:21:10
5楼2014-07-02 08:57:47
